| Year |
Citation |
Score |
| 2023 |
Wang X, Li Q, Scheiner S. Search for Osme Bonds with π Systems as Electron Donors. Molecules (Basel, Switzerland). 29. PMID 38202661 DOI: 10.3390/molecules29010079 |
0.401 |
|
| 2023 |
Scheiner S, Michalczyk M, Zierkiewicz W. Influence of Internal Angular Arrangement on Pnicogen Bond Strength. Inorganic Chemistry. 62: 20209-20218. PMID 38016913 DOI: 10.1021/acs.inorgchem.3c03141 |
0.406 |
|
| 2023 |
Amonov A, Scheiner S. Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers. Molecules (Basel, Switzerland). 28. PMID 38005241 DOI: 10.3390/molecules28227520 |
0.422 |
|
| 2023 |
Scheiner S. Transition between the Noncovalency and Covalency of σ-Hole Bonds. The Journal of Physical Chemistry. A. 127: 9760-9770. PMID 37943718 DOI: 10.1021/acs.jpca.3c06093 |
0.444 |
|
| 2023 |
Wang X, Li Q, Scheiner S. Cooperativity between H-bonds and tetrel bonds. Transformation of a noncovalent C⋯N tetrel bond to a covalent bond. Physical Chemistry Chemical Physics : Pccp. 25: 29738-29746. PMID 37885414 DOI: 10.1039/d3cp04430k |
0.422 |
|
| 2023 |
Zierkiewicz W, Kizior B, Michalczyk M, Jezierska A, Scheiner S. Pd and Pt metal atoms as electron donors in σ-hole bonded complexes. Physical Chemistry Chemical Physics : Pccp. 25: 26172-26184. PMID 37740339 DOI: 10.1039/d3cp03171c |
0.393 |
|
| 2023 |
Amonov A, Scheiner S. Heavy pnicogen atoms as electron donors in sigma-hole bonds. Physical Chemistry Chemical Physics : Pccp. 25: 23530-23537. PMID 37656119 DOI: 10.1039/d3cp03479h |
0.437 |
|
| 2023 |
Niu Z, Wu Q, Li Q, Scheiner S. C∙∙∙O and Si∙∙∙O Tetrel Bonds: Substituent Effects and Transfer of the SiF Group. International Journal of Molecular Sciences. 24. PMID 37569259 DOI: 10.3390/ijms241511884 |
0.341 |
|
| 2023 |
Scheiner S. Influence of Internal Noncovalent Bonds on Rotational Dynamics. Inorganic Chemistry. 62: 13030-13037. PMID 37535900 DOI: 10.1021/acs.inorgchem.3c01837 |
0.411 |
|
| 2023 |
Amonov A, Scheiner S. Competition between Binding to Various Sites of Substituted Imidazoliums. The Journal of Physical Chemistry. A. 127: 6292-6299. PMID 37490696 DOI: 10.1021/acs.jpca.3c04097 |
0.465 |
|
| 2023 |
Liyanage S, Ovens JS, Scheiner S, Bryce DL. Tuneable tetrel bonds between tin and heavy pnictogens. Chemical Communications (Cambridge, England). PMID 37401672 DOI: 10.1039/d3cc02644b |
0.308 |
|
| 2023 |
Amonov A, Scheiner S. Comparison of the Ability of N-Bases to Engage in Noncovalent Bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202300326. PMID 37268598 DOI: 10.1002/cphc.202300326 |
0.397 |
|
| 2023 |
Scheiner S. Enhancement of Halogen Bond Strength by Intramolecular H-Bonds. The Journal of Physical Chemistry. A. PMID 37209103 DOI: 10.1021/acs.jpca.3c02049 |
0.458 |
|
| 2023 |
Trzęsowska N, Wysokiński R, Michalczyk M, Zierkiewicz W, Scheiner S. Trapping of Small Molecules within Single or Double Cyclo[18]carbon Rings. Molecules (Basel, Switzerland). 28. PMID 36903404 DOI: 10.3390/molecules28052157 |
0.317 |
|
| 2023 |
Scheiner S. Does a halogen bond require positive potential on the acid and negative potential on the base? Physical Chemistry Chemical Physics : Pccp. 25: 7184-7194. PMID 36815530 DOI: 10.1039/d3cp00379e |
0.348 |
|
| 2023 |
Scheiner S. Competition Between the Two σ-Holes in the Formation of a Chalcogen Bond. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202200936. PMID 36744997 DOI: 10.1002/cphc.202200936 |
0.331 |
|
| 2023 |
Michalczyk M, Kizior B, Zierkiewicz W, Scheiner S. Factors contributing to halogen bond strength and stretch or contraction of internal covalent bond. Physical Chemistry Chemical Physics : Pccp. PMID 36636920 DOI: 10.1039/d2cp05598h |
0.375 |
|
| 2022 |
Pozdeev AS, Rublev P, Scheiner S, Boldyrev AI. Theoretical Investigation of Geometries and Bonding of Indium Hydrides in the InH and InH (x = 0-4,6; y = 0-5) Series. Molecules (Basel, Switzerland). 28. PMID 36615377 DOI: 10.3390/molecules28010183 |
0.395 |
|
| 2022 |
Scheiner S. Ability of Peripheral H Bonds to Strengthen a Halogen Bond. The Journal of Physical Chemistry. A. 126: 9691-9698. PMID 36520542 DOI: 10.1021/acs.jpca.2c07611 |
0.432 |
|
| 2022 |
Scheiner S. Adjusting the balance between hydrogen and chalcogen bonds. Physical Chemistry Chemical Physics : Pccp. 24: 28944-28955. PMID 36416473 DOI: 10.1039/d2cp04591e |
0.422 |
|
| 2022 |
Michalczyk M, Zierkiewicz W, Scheiner S. Crystal Structure Survey and Theoretical Analysis of Bifurcated Halogen Bonds. Crystal Growth & Design. 22: 6521-6530. PMID 36345386 DOI: 10.1021/acs.cgd.2c00726 |
0.353 |
|
| 2022 |
Wu Q, Xie X, Li Q, Scheiner S. Enhancement of tetrel bond involving tetrazole-TtR (Tt = C, Si; R = H, F). Promotion of SiR transfer by a triel bond. Physical Chemistry Chemical Physics : Pccp. 24: 25895-25903. PMID 36259982 DOI: 10.1039/d2cp04194d |
0.428 |
|
| 2022 |
Scheiner S. Properties and Stabilities of Cyclic and Open Chains of Halogen Bonds. The Journal of Physical Chemistry. A. 126: 6443-6455. PMID 36084144 DOI: 10.1021/acs.jpca.2c04967 |
0.318 |
|
| 2022 |
Scheiner S. On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds. Journal of Computational Chemistry. 43: 1814-1824. PMID 36054659 DOI: 10.1002/jcc.26983 |
0.442 |
|
| 2022 |
Scheiner S. Various Sorts of Chalcogen Bonds Formed by an Aromatic System. The Journal of Physical Chemistry. A. PMID 35729772 DOI: 10.1021/acs.jpca.2c02451 |
0.396 |
|
| 2022 |
Liu N, Li Q, Scheiner S, Xie X. Resonance-assisted intramolecular triel bonds. Physical Chemistry Chemical Physics : Pccp. PMID 35695162 DOI: 10.1039/d2cp01244h |
0.419 |
|
| 2022 |
Zierkiewicz W, Michalczyk M, Mahmoudi G, García-Santos I, Castiñeiras A, Zangrando E, Scheiner S. Experimental and Theoretical Evidence of a Pb⋅⋅⋅Pb Ditetrel Bond Without a σ-Hole. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202200306. PMID 35638192 DOI: 10.1002/cphc.202200306 |
0.421 |
|
| 2022 |
Wysokiński R, Zierkiewicz W, Michalczyk M, Maris T, Scheiner S. The Role of Hydrogen Bonds in Interactions between [PdCl] Dianions in Crystal. Molecules (Basel, Switzerland). 27. PMID 35408543 DOI: 10.3390/molecules27072144 |
0.325 |
|
| 2022 |
Wysokinski R, Zierkiewicz W, Michalczyk M, Scheiner S. Competition between Intra and Intermolecular Pnicogen Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Bases. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35385595 DOI: 10.1002/cphc.202200173 |
0.444 |
|
| 2022 |
Scheiner S. Search for an exothermic halogen bond between anions. Physical Chemistry Chemical Physics : Pccp. 24: 6964-6972. PMID 35254353 DOI: 10.1039/d1cp05628j |
0.406 |
|
| 2022 |
Scheiner S. Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles. The Journal of Physical Chemistry. A. 126: 1194-1203. PMID 35143197 DOI: 10.1021/acs.jpca.1c10818 |
0.427 |
|
| 2022 |
Scheiner S, Hunter S. Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202200011. PMID 35099849 DOI: 10.1002/cphc.202200011 |
0.406 |
|
| 2022 |
Wysokiński R, Zierkiewicz W, Michalczyk M, Scheiner S. Anionanion (MX) dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments. Physical Chemistry Chemical Physics : Pccp. 23: 13853-13861. PMID 34156052 DOI: 10.1039/d1cp01502h |
0.301 |
|
| 2021 |
Liu N, Wu Q, Li Q, Scheiner S. Promotion of TH (T = Si and Ge) group transfer within a tetrel bond by a cation-π interaction. Physical Chemistry Chemical Physics : Pccp. PMID 34927648 DOI: 10.1039/d1cp05323j |
0.339 |
|
| 2021 |
Scheiner S. Maximal occupation by bases of π-hole bands surrounding linear molecules. Journal of Computational Chemistry. 43: 319-330. PMID 34859910 DOI: 10.1002/jcc.26792 |
0.397 |
|
| 2021 |
Scheiner S. On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond. The Journal of Physical Chemistry. A. 125: 10419-10427. PMID 34846149 DOI: 10.1021/acs.jpca.1c09213 |
0.385 |
|
| 2021 |
Wysokiński R, Zierkiewicz W, Michalczyk M, Scheiner S. Ability of Lewis Acids with Shallow σ-Holes to Engage in Chalcogen Bonds in Different Environments. Molecules (Basel, Switzerland). 26. PMID 34770803 DOI: 10.3390/molecules26216394 |
0.36 |
|
| 2021 |
Michalczyk M, Zierkiewicz W, Wysokiński R, Scheiner S. Triel bonds within anionanion complexes. Physical Chemistry Chemical Physics : Pccp. 23: 25097-25106. PMID 34751289 DOI: 10.1039/d1cp04296c |
0.378 |
|
| 2021 |
Scheiner S. Anatomy of π-hole bonds: Linear systems. The Journal of Chemical Physics. 155: 174302. PMID 34742196 DOI: 10.1063/5.0067570 |
0.422 |
|
| 2021 |
Liu N, Xie X, Li Q, Scheiner S. Enhancement of the Tetrel Bond by the Effects of Substituents, Cooperativity, and Electric Field. Transition from Noncovalent to Covalent Bond. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34436816 DOI: 10.1002/cphc.202100612 |
0.374 |
|
| 2021 |
Scheiner S. Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage. The Journal of Physical Chemistry. A. 125: 6514-6528. PMID 34310147 DOI: 10.1021/acs.jpca.1c05431 |
0.428 |
|
| 2021 |
Fick RJ, Liu AY, Nussbaumer F, Kreutz C, Rangadurai A, Xu Y, Sommer RD, Shi H, Scheiner S, Stelling AL. Probing the Hydrogen-Bonding Environment of Individual Bases in DNA Duplexes with Isotope-Edited Infrared Spectroscopy. The Journal of Physical Chemistry. B. PMID 34236202 DOI: 10.1021/acs.jpcb.1c01351 |
0.369 |
|
| 2021 |
Yang Q, Li Q, Scheiner S. Diboron Bonds between BX3 (X=H, F, CH3) and BYZ2 (Y=H, F; Z=CO, N2, CNH). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34089563 DOI: 10.1002/cphc.202100332 |
0.419 |
|
| 2021 |
Lapp J, Scheiner S. Proximity Effects of Substituents on Halogen Bond Strength. The Journal of Physical Chemistry. A. 125: 5069-5077. PMID 34080865 DOI: 10.1021/acs.jpca.1c03817 |
0.359 |
|
| 2021 |
Grabarz A, Michalczyk M, Zierkiewicz W, Scheiner S. Anion-Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment. Molecules (Basel, Switzerland). 26. PMID 33917030 DOI: 10.3390/molecules26082116 |
0.369 |
|
| 2021 |
Liu N, Liu J, Li Q, Scheiner S. Noncovalent bond between tetrel π-hole and hydride. Physical Chemistry Chemical Physics : Pccp. 23: 10536-10544. PMID 33899891 DOI: 10.1039/d1cp01245b |
0.386 |
|
| 2021 |
Zierkiewicz W, Grabarz A, Michalczyk M, Scheiner S. Competition between Inter and Intramolecular Tetrel Bonds: Theoretical Studies Complemented by CSD Survey. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 22: 924-934. PMID 33876515 DOI: 10.1002/cphc.202100157 |
0.337 |
|
| 2021 |
Zierkiewicz W, Michalczyk M, Scheiner S. Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons. Molecules (Basel, Switzerland). 26. PMID 33804617 DOI: 10.3390/molecules26061740 |
0.405 |
|
| 2021 |
Scheiner S. Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another. The Journal of Physical Chemistry. A. 125: 2631-2641. PMID 33734698 DOI: 10.1021/acs.jpca.1c01211 |
0.367 |
|
| 2021 |
Wysokiński R, Zierkiewicz W, Michalczyk M, Scheiner S. Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion Interaction. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 22: 818-821. PMID 33719162 DOI: 10.1002/cphc.202100132 |
0.302 |
|
| 2021 |
Scheiner S. Origins and properties of the tetrel bond. Physical Chemistry Chemical Physics : Pccp. 23: 5702-5717. PMID 33645605 DOI: 10.1039/d1cp00242b |
0.357 |
|
| 2021 |
Wysokiński R, Michalczyk M, Zierkiewicz W, Scheiner S. Anion-anion and anion-neutral triel bonds. Physical Chemistry Chemical Physics : Pccp. 23: 4818-4828. PMID 33605957 DOI: 10.1039/d0cp06547a |
0.36 |
|
| 2021 |
Scheiner S. Comparison of Bifurcated Halogen with Hydrogen Bonds. Molecules (Basel, Switzerland). 26. PMID 33445461 DOI: 10.3390/molecules26020350 |
0.346 |
|
| 2021 |
Michalczyk M, Malik M, Zierkiewicz W, Scheiner S. Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond. The Journal of Physical Chemistry. A. 125: 657-668. PMID 33423496 DOI: 10.1021/acs.jpca.0c10814 |
0.414 |
|
| 2020 |
Scheiner S. Competition between a Tetrel and Halogen Bond to a Common Lewis Acid. The Journal of Physical Chemistry. A. 125: 308-316. PMID 33351620 DOI: 10.1021/acs.jpca.0c10060 |
0.4 |
|
| 2020 |
Yang Q, Zhou B, Li Q, Scheiner S. Weak σ-Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33319485 DOI: 10.1002/cphc.202000955 |
0.361 |
|
| 2020 |
Scheiner S. Understanding noncovalent bonds and their controlling forces. The Journal of Chemical Physics. 153: 140901. PMID 33086824 DOI: 10.1063/5.0026168 |
0.432 |
|
| 2020 |
Scheiner S. Versatility of the Cyano Group in Intermolecular Interactions. Molecules (Basel, Switzerland). 25. PMID 33007991 DOI: 10.3390/molecules25194495 |
0.321 |
|
| 2020 |
Lu J, Scheiner S. Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds. The Journal of Physical Chemistry. A. PMID 32900206 DOI: 10.1021/Acs.Jpca.0C05936 |
0.527 |
|
| 2020 |
Yang Q, Chi Z, Li Q, Scheiner S. Effect of carbon hybridization in C-F bond as an electron donor in triel bonds. The Journal of Chemical Physics. 153: 074304. PMID 32828091 DOI: 10.1063/5.0018950 |
0.49 |
|
| 2020 |
Scheiner S. F-Halogen Bond: Conditions for Its Existence. Journal of Physical Chemistry A. 124: 7290-7299. PMID 32813523 DOI: 10.1021/Acs.Jpca.0C06803 |
0.42 |
|
| 2020 |
Grabarz A, Michalczyk M, Zierkiewicz W, Scheiner S. Noncovalent Bonds between Tetrel Atoms. Chemphyschem. 21: 1934-1944. PMID 32786058 DOI: 10.1002/Cphc.202000444 |
0.407 |
|
| 2020 |
Stylianakis I, Shalev A, Scheiner S, Sigalas MP, Arkin IT, Glykos N, Kolocouris A. The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. Journal of Computational Chemistry. PMID 32735736 DOI: 10.1002/Jcc.26381 |
0.462 |
|
| 2020 |
Scheiner S. The ditetrel bond: noncovalent bond between neutral tetrel atoms. Physical Chemistry Chemical Physics. 22: 16606-16614. PMID 32666961 DOI: 10.1039/D0Cp03068F |
0.488 |
|
| 2020 |
Scheiner S. Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds. Inorganic Chemistry. PMID 32496762 DOI: 10.1021/Acs.Inorgchem.0C01177 |
0.466 |
|
| 2020 |
Scheiner S, Wysokiński R, Michalczyk M, Zierkiewicz W. Pnicogen Bonds Pairing Anionic Lewis Acid with Neutral and Anionic Bases. The Journal of Physical Chemistry. A. 124: 4998-5006. PMID 32453572 DOI: 10.1021/Acs.Jpca.0C03881 |
0.428 |
|
| 2020 |
Wysokiński R, Zierkiewicz W, Michalczyk M, Scheiner S. Anion⋅⋅⋅Anion Attraction in Complexes of MCl (M=Zn, Cd, Hg) with CN Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 21: 1119-1125. PMID 32285990 DOI: 10.1002/Cphc.202000206 |
0.396 |
|
| 2020 |
Zierkiewicz W, Wysokiński R, Michalczyk M, Scheiner S. On the Stability of Interactions between Pairs of Anions - Complexes of MCl (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 21: 870-877. PMID 32202369 DOI: 10.1002/Cphc.202000098 |
0.44 |
|
| 2020 |
Wysokiński R, Zierkiewicz W, Michalczyk M, Scheiner S. How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously? The Journal of Physical Chemistry. A. 124: 2046-2056. PMID 32052970 DOI: 10.1021/Acs.Jpca.0C00257 |
0.477 |
|
| 2020 |
Wang R, Liu H, Li Q, Scheiner S. Xechalcogen aerogen bond. Effect of substituents and size of chalcogen atom. Physical Chemistry Chemical Physics : Pccp. PMID 32031551 DOI: 10.1039/C9Cp06648A |
0.529 |
|
| 2020 |
Zierkiewicz W, Michalczyk M, Scheiner S. Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases. Molecules (Basel, Switzerland). 25. PMID 32024163 DOI: 10.3390/Molecules25030635 |
0.479 |
|
| 2020 |
Scheiner S, Michalczyk M, Wysokiński R, Zierkiewicz W. Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds Chemical Physics. 530: 110590. DOI: 10.1016/J.Chemphys.2019.110590 |
0.481 |
|
| 2020 |
Scheiner S, Michalczyk M, Zierkiewicz W. Coordination of anions by noncovalently bonded σ-hole ligands Coordination Chemistry Reviews. 405: 213136. DOI: 10.1016/J.Ccr.2019.213136 |
0.508 |
|
| 2020 |
Scheiner S. The Hydrogen Bond: A Hundred Years and Counting Journal of the Indian Institute of Science. 100: 1-27. DOI: 10.1007/S41745-019-00142-8 |
0.533 |
|
| 2020 |
Wang R, Li Q, Scheiner S. Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H‐bonds, halogen bonds, F‐shared bonds and covalent bonds Applied Organometallic Chemistry. DOI: 10.1002/Aoc.5891 |
0.476 |
|
| 2019 |
Hou M, Zhu Y, Li Q, Scheiner S. Tuning the competition between hydrogen and tetrel bonds by a magnesium bond. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31802592 DOI: 10.1002/Cphc.201901076 |
0.471 |
|
| 2019 |
Michalczyk M, Zierkiewicz W, Wysokiński R, Scheiner S. Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment. Molecules (Basel, Switzerland). 24. PMID 31547416 DOI: 10.3390/Molecules24183329 |
0.533 |
|
| 2019 |
Zierkiewicz W, Wysokiński R, Michalczyk M, Scheiner S. Chalcogen bonding of two ligands to hypervalent YF (Y = S, Se, Te, Po). Physical Chemistry Chemical Physics : Pccp. 21: 20829-20839. PMID 31517347 DOI: 10.1039/C9Cp04006D |
0.48 |
|
| 2019 |
Lu J, Scheiner S. Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra. Molecules (Basel, Switzerland). 24. PMID 31382402 DOI: 10.3390/Molecules24152822 |
0.446 |
|
| 2019 |
Chi Z, Yan T, Li Q, Scheiner S. Violation of Electrostatic Rules: Shifting Balance between Pnicogen Bond and Lone Pair-π Interaction Tuned by Substituents. The Journal of Physical Chemistry. A. PMID 31368707 DOI: 10.1021/Acs.Jpca.9B06864 |
0.519 |
|
| 2019 |
Hou M, Li Q, Scheiner S. Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31144401 DOI: 10.1002/Cphc.201900340 |
0.542 |
|
| 2019 |
Wysokiński R, Michalczyk M, Zierkiewicz W, Scheiner S. Influence of monomer deformation on the competition between two types of σ-holes in tetrel bonds. Physical Chemistry Chemical Physics : Pccp. 21: 10336-10346. PMID 31073577 DOI: 10.1039/C9Cp01759C |
0.37 |
|
| 2019 |
Zierkiewicz W, Michalczyk M, Wysokiński R, Scheiner S. On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZFCH (Z = P, As, Sb, Bi) and NH. Journal of Molecular Modeling. 25: 152. PMID 31069527 DOI: 10.1007/S00894-019-4031-6 |
0.437 |
|
| 2019 |
Fick RJ, Horowitz S, McDole BG, Clay MC, Mehl RA, Al-Hashimi HM, Scheiner S, Trievel RC. Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1. Biochemistry. PMID 30810306 DOI: 10.1021/Acs.Biochem.8B01141 |
0.47 |
|
| 2019 |
Michalczyk M, Zierkiewicz W, Wysokiński R, Scheiner S. Hexacoordinated Tetrel-Bonded Complexes between TF (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 20: 959-966. PMID 30770634 DOI: 10.1002/Cphc.201900072 |
0.389 |
|
| 2019 |
Hunt C, Peterson M, Anderson C, Chang T, Wu G, Scheiner S, Ménard G. Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States. Journal of the American Chemical Society. PMID 30715869 DOI: 10.1021/Jacs.8B12899 |
0.301 |
|
| 2019 |
Zierkiewicz W, Michalczyk M, Wysokiński R, Scheiner S. Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives. Molecules (Basel, Switzerland). 24. PMID 30669688 DOI: 10.3390/Molecules24020376 |
0.406 |
|
| 2019 |
Scheiner S. Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions. Molecules (Basel, Switzerland). 24. PMID 30634503 DOI: 10.3390/Molecules24020227 |
0.43 |
|
| 2019 |
Aakeroy CB, Bryce DL, Desiraju GR, Frontera A, Legon AC, Nicotra F, Rissanen K, Scheiner S, Terraneo G, Metrangolo P, Resnati G. Definition of the chalcogen bond (IUPAC Recommendations 2019) Pure and Applied Chemistry. 91: 1889-1892. DOI: 10.1515/Pac-2018-0713 |
0.392 |
|
| 2019 |
Scheiner S. On the capability of metal–halogen groups to participate in halogen bonds Crystengcomm. 21: 2875-2883. DOI: 10.1039/C9Ce00496C |
0.477 |
|
| 2019 |
Lu J, Scheiner S. Comparison of halogen with proton transfer. Symmetric and asymmetric systems Chemical Physics Letters. 731: 136593. DOI: 10.1016/J.Cplett.2019.136593 |
0.347 |
|
| 2019 |
Hou M, Li Q, Scheiner S. The ability of a tetrel bond to transition a neutral amino acid into a zwitterion Chemical Physics Letters. 731: 136584. DOI: 10.1016/J.Cplett.2019.07.012 |
0.564 |
|
| 2019 |
Scheiner S. Dependence of NMR chemical shifts upon CH bond lengths of a methyl group involved in a tetrel bond Chemical Physics Letters. 714: 61-64. DOI: 10.1016/J.Cplett.2018.10.069 |
0.507 |
|
| 2019 |
Scheiner S, Michalczyk M, Zierkiewicz W. Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds Chemical Physics. 524: 55-62. DOI: 10.1016/J.Chemphys.2019.05.005 |
0.52 |
|
| 2019 |
Seif A, Rashidi A, Scheiner S, Azizi K, Kar T. Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation Applied Surface Science. 496: 143714. DOI: 10.1016/J.Apsusc.2019.143714 |
0.467 |
|
| 2019 |
Scheiner S. Forty years of progress in the study of the hydrogen bond Structural Chemistry. 30: 1119-1128. DOI: 10.1007/S11224-019-01357-2 |
0.506 |
|
| 2019 |
Michalczyk M, Zierkiewicz W, Scheiner S. Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases Structural Chemistry. 30: 1003-1014. DOI: 10.1007/S11224-019-01337-6 |
0.441 |
|
| 2019 |
Zhang J, Hu Q, Li Q, Scheiner S, Liu S. Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH
3
F and F
2
TO/H
2
TO (T = C, Si, Ge) International Journal of Quantum Chemistry. 119: e25910. DOI: 10.1002/Qua.25910 |
0.341 |
|
| 2018 |
Trievel RC, Scheiner S. Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases. Molecules (Basel, Switzerland). 23. PMID 30428636 DOI: 10.3390/Molecules23112965 |
0.499 |
|
| 2018 |
Michalczyk M, Zierkiewicz W, Scheiner S. Triel-Bonded Complexes between TrR (Tr=B, Al, Ga; R=H, F, Cl, Br, CH ) and Pyrazine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 19: 3122-3133. PMID 30222909 DOI: 10.1002/Cphc.201800774 |
0.445 |
|
| 2018 |
Scheiner S. Ability of IR and NMR Spectral Data to Distinguish between a Tetrel Bond and a Hydrogen Bond. The Journal of Physical Chemistry. A. 122: 7852-7862. PMID 30199248 DOI: 10.1021/Acs.Jpca.8B07631 |
0.508 |
|
| 2018 |
Zierkiewicz W, Michalczyk M, Scheiner S. Regium bonds between M clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH and HCN. Physical Chemistry Chemical Physics : Pccp. PMID 30140798 DOI: 10.1039/C8Cp03883J |
0.378 |
|
| 2018 |
Dong W, Li Q, Scheiner S. Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors. Molecules (Basel, Switzerland). 23. PMID 29996528 DOI: 10.3390/Molecules23071681 |
0.498 |
|
| 2018 |
Zierkiewicz W, Michalczyk M, Scheiner S. Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions. Molecules (Basel, Switzerland). 23. PMID 29891824 DOI: 10.3390/Molecules23061416 |
0.548 |
|
| 2018 |
Scheiner S. Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding. Molecules (Basel, Switzerland). 23. PMID 29751608 DOI: 10.3390/Molecules23051147 |
0.459 |
|
| 2018 |
Fick RJ, Clay MC, Vander Lee L, Scheiner S, Al-Hashimi HM, Trievel RC. Water-Mediated Carbon-Oxygen Hydrogen Bonding Facilitates AdoMet Recognition in the Reactivation Domain of Cobalamin-dependent Methionine Synthase. Biochemistry. PMID 29733595 DOI: 10.1021/Acs.Biochem.8B00375 |
0.365 |
|
| 2018 |
Scheiner S, Lu J. Halogen, Chalcogen, and Pnicogen Bonding involving Hypervalent Atoms. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29572983 DOI: 10.1002/Chem.201800511 |
0.567 |
|
| 2018 |
Li Q, Xu HL, Scheiner S. Effect of Magnesium Bond on the Competition between Hydrogen Bond and Halogen Bond and the Induction of Proton and Halogen Transfer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29544030 DOI: 10.1002/Cphc.201800102 |
0.523 |
|
| 2018 |
Zierkiewicz W, Michalczyk M, Scheiner S. Implications of monomer deformation for tetrel and pnicogen bonds. Physical Chemistry Chemical Physics : Pccp. PMID 29542785 DOI: 10.1039/C8Cp00430G |
0.458 |
|
| 2018 |
Scheiner S. Steric Crowding in Tetrel Bonds. The Journal of Physical Chemistry. A. PMID 29466007 DOI: 10.1021/Acs.Jpca.7B12357 |
0.514 |
|
| 2018 |
Zierkiewicz W, Michalczyk M, Scheiner S. Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between σ-hole and π-hole complexes. Physical Chemistry Chemical Physics : Pccp. PMID 29345698 DOI: 10.1039/C7Cp08048D |
0.539 |
|
| 2018 |
Chi Z, Dong W, Li Q, Yang X, Scheiner S, Liu S. Carbene triel bonds between TrR
3
(Tr = B, Al) and N‐heterocyclic carbenes International Journal of Quantum Chemistry. 119: e25867. DOI: 10.1002/Qua.25867 |
0.367 |
|
| 2017 |
Li Q, Wei Y, Scheiner S. Pi Tetrel Bond, and its Influence on Hydrogen Bond and Proton Transfer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29194887 DOI: 10.1002/Cphc.201701136 |
0.541 |
|
| 2017 |
Scheiner S. Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. Journal of Computational Chemistry. PMID 29083034 DOI: 10.1002/Jcc.25085 |
0.444 |
|
| 2017 |
Aakeröy CB, Alavi S, Beer PD, Beyeh NK, Brammer L, Bryce DL, Clark T, Cottrell SJ, Del Bene JE, Edwards AJ, Esterhuysen C, Friščić T, Guru Row TN, Kennepohl P, Lloyd GO, ... Scheiner S, et al. Beyond the halogen bond: general discussion. Faraday Discussions. PMID 28971194 DOI: 10.1039/C7Fd90062G |
0.455 |
|
| 2017 |
Scheiner S. Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization. Molecules (Basel, Switzerland). 22. PMID 28961202 DOI: 10.3390/Molecules22101634 |
0.544 |
|
| 2017 |
Aakeröy CB, Beer PD, Beyeh NK, Brammer L, Branca M, Bryce DL, Del Bene JE, Edwards AJ, Erdelyi M, Esterhuysen C, Fourmigué M, Kennepohl P, Lee LM, Mosquera MEG, Murray JS, ... ... Scheiner S, et al. The halogen bond in solution: general discussion. Faraday Discussions. 203. PMID 28960018 DOI: 10.1039/C7Fd90063E |
0.392 |
|
| 2017 |
Scheiner S. Special Issue: Intramolecular Hydrogen Bonding 2017. Molecules (Basel, Switzerland). 22. PMID 28892003 DOI: 10.3390/Molecules22091521 |
0.502 |
|
| 2017 |
Scheiner S. Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds. Faraday Discussions. PMID 28730190 DOI: 10.1039/C7Fd00043J |
0.505 |
|
| 2017 |
Scheiner S. Systematic Elucidation of Factors that Influence the Strength of Tetrel Bonds. The Journal of Physical Chemistry. A. PMID 28682608 DOI: 10.1021/Acs.Jpca.7B05300 |
0.532 |
|
| 2017 |
Scheiner S. Assembly of Effective Halide Receptors from Components. Comparing Hydrogen, Halogen, and Tetrel Bonds. The Journal of Physical Chemistry. A. PMID 28445043 DOI: 10.1021/Acs.Jpca.7B02305 |
0.472 |
|
| 2017 |
Liu M, Li Q, Scheiner S. Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3. Physical Chemistry Chemical Physics : Pccp. PMID 28165072 DOI: 10.1039/C6Cp07531B |
0.537 |
|
| 2017 |
Kar T, Grüninger P, Scheiner S, Bettinger HF, Roy AK. Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface? The Journal of Physical Chemistry C. 121: 26044-26053. DOI: 10.1021/Acs.Jpcc.7B06210 |
0.392 |
|
| 2016 |
Scheiner S. Assessment of the Presence and Strength of H-Bonds by Means of Corrected NMR. Molecules (Basel, Switzerland). 21. PMID 27801801 DOI: 10.3390/Molecules21111426 |
0.507 |
|
| 2016 |
Scheiner S. Highly Selective Halide Receptors Based upon Chalcogen, Pnicogen, and Tetrel Bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27740702 DOI: 10.1002/Chem.201603891 |
0.437 |
|
| 2016 |
Driver RW, Claridge TD, Scheiner S, Smith MD. Torsional and Electronic Factors Control the C-H⋅⋅⋅O Interaction. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27709689 DOI: 10.1002/Chem.201602905 |
0.437 |
|
| 2016 |
Kasende OE, Nziko VP, Scheiner S. Interactions of Nucleic Acid Bases with Temozolomide. Stacked, Perpendicular, and Coplanar Heterodimers. The Journal of Physical Chemistry. B. PMID 27513011 DOI: 10.1021/Acs.Jpcb.6B06150 |
0.505 |
|
| 2016 |
Nepal B, Scheiner S. NXY halogen bonds. Comparison with NHY H-bonds and CXY halogen bonds. Physical Chemistry Chemical Physics : Pccp. PMID 27327538 DOI: 10.1039/C6Cp03771B |
0.551 |
|
| 2016 |
Torres AM, Scheiner S, Roy AK, Garay-Tapia AM, Bustamante J, Kar T. Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. Journal of Computational Chemistry. PMID 27241227 DOI: 10.1002/Jcc.24414 |
0.327 |
|
| 2016 |
Nepal B, Scheiner S. Enhancing the Reduction Potential of Quinones via Complex Formation. The Journal of Organic Chemistry. PMID 27135719 DOI: 10.1021/Acs.Joc.6B00755 |
0.485 |
|
| 2016 |
Scheiner S. Interpretation of Spectroscopic Markers of H-Bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27043717 DOI: 10.1002/Cphc.201600326 |
0.525 |
|
| 2016 |
Kasende OE, Muya JT, de Paul N Nziko V, Scheiner S. Hydrogen bonded and stacked geometries of the temozolomide dimer. Journal of Molecular Modeling. 22: 77. PMID 26971506 DOI: 10.1007/S00894-016-2934-Z |
0.556 |
|
| 2016 |
Nziko Vde P, Scheiner S. Catalysis of the Aza-Diels-Alder Reaction by Hydrogen and Halogen Bonds. The Journal of Organic Chemistry. 81: 2589-97. PMID 26907727 DOI: 10.1021/Acs.Joc.6B00344 |
0.494 |
|
| 2016 |
Nziko Vde P, Scheiner S. Comparison of π-hole tetrel bonding with σ-hole halogen bonds in complexes of XCN (X = F, Cl, Br, I) and NH3. Physical Chemistry Chemical Physics : Pccp. 18: 3581-90. PMID 26750543 DOI: 10.1039/C5Cp07545A |
0.5 |
|
| 2016 |
Kasende OE, Nzuwah-Nziko VdP, Scheiner S. Interactions between temozolomide and quercetin Structural Chemistry. 27: 1577-1588. DOI: 10.1007/S11224-016-0788-8 |
0.498 |
|
| 2016 |
Kasende OE, Matondo A, Muya JT, Scheiner S. Interactions between temozolomide and guanine and its S and Se-substituted analogues International Journal of Quantum Chemistry. 117: 157-169. DOI: 10.1002/Qua.25294 |
0.465 |
|
| 2016 |
Kasende OE, de Paul N. Nziko V, Scheiner S. H-bonding and stacking interactions between chloroquine and temozolomide International Journal of Quantum Chemistry. 116: 1196-1204. DOI: 10.1002/Qua.25152 |
0.442 |
|
| 2016 |
Scheiner S. Monitoring the Charge Distribution during Proton and Sodium Ion Conduction along Chains of Water Molecules and Protein Residues Israel Journal of Chemistry. 57: 385-392. DOI: 10.1002/Ijch.201600062 |
0.344 |
|
| 2016 |
de Paul N. Nziko V, Scheiner S. Effects of Angular Deformation on the Energetics of the SN2 Reaction European Journal of Organic Chemistry. 2016: 3964-3968. DOI: 10.1002/Ejoc.201600712 |
0.353 |
|
| 2015 |
Fick RJ, Kroner GM, Nepal B, Magnani R, Horowitz S, Houtz RL, Scheiner S, Trievel RC. Sulfur - Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9. Acs Chemical Biology. PMID 26713889 DOI: 10.1021/Acschembio.5B00852 |
0.485 |
|
| 2015 |
Nepal B, Scheiner S. Substituent Effects on the Binding of Halides by Neutral and Dicationic Bis(triazolium) Receptors. The Journal of Physical Chemistry. A. 119: 13064-73. PMID 26645536 DOI: 10.1021/Acs.Jpca.5B09738 |
0.506 |
|
| 2015 |
Nziko Vde P, Scheiner S. Interactions between Thiourea and Imines. Prelude to Catalysis. The Journal of Organic Chemistry. 80: 10334-41. PMID 26406553 DOI: 10.1021/Acs.Joc.5B01985 |
0.527 |
|
| 2015 |
Scheiner S. Comparison of CH···O, SH···O, Chalcogen, and Tetrel Bonds Formed by Neutral and Cationic Sulfur-Containing Compounds. The Journal of Physical Chemistry. A. 119: 9189-99. PMID 26252759 DOI: 10.1021/Acs.Jpca.5B06831 |
0.563 |
|
| 2015 |
Nepal B, Scheiner S. Competitive Halide Binding by Halogen Versus Hydrogen Bonding: Bis-triazole Pyridinium. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 13330-5. PMID 26234647 DOI: 10.1002/Chem.201501921 |
0.505 |
|
| 2015 |
Nziko Vde P, Scheiner S. S···π Chalcogen Bonds between SF2 or SF4 and C-C Multiple Bonds. The Journal of Physical Chemistry. A. 119: 5889-97. PMID 25970139 DOI: 10.1021/Acs.Jpca.5B03359 |
0.555 |
|
| 2015 |
Nziko Vde P, Scheiner S. Intramolecular S···O chalcogen bond as stabilizing factor in geometry of substituted phenyl-SF3 molecules. The Journal of Organic Chemistry. 80: 2356-63. PMID 25634336 DOI: 10.1021/Acs.Joc.5B00012 |
0.52 |
|
| 2015 |
Azofra LM, Scheiner S. Tetrel, chalcogen, and CH⋅⋅O hydrogen bonds in complexes pairing carbonyl-containing molecules with 1, 2, and 3 molecules of CO2. The Journal of Chemical Physics. 142: 034307. PMID 25612709 DOI: 10.1063/1.4905899 |
0.452 |
|
| 2015 |
Sundaram R, Scheiner S, Roy AK, Kar T. Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid-base interactions. Physical Chemistry Chemical Physics : Pccp. 17: 3850-66. PMID 25559141 DOI: 10.1039/C4Cp04790G |
0.473 |
|
| 2015 |
Azofra LM, Alkorta I, Scheiner S. Chalcogen bonds in complexes of SOXY (X, Y = F, Cl) with nitrogen bases. The Journal of Physical Chemistry. A. 119: 535-41. PMID 25547020 DOI: 10.1021/jp511828h |
0.447 |
|
| 2015 |
Nepal B, Scheiner S. Anionic CH⋅⋅⋅X- hydrogen bonds: origin of their strength, geometry, and other properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1474-81. PMID 25394990 DOI: 10.1002/Chem.201404970 |
0.545 |
|
| 2015 |
Sundaram R, Scheiner S, Roy AK, Kar T. B=N bond cleavage and BN ring expansion at the surface of boron nitride nanotubes by iminoborane Journal of Physical Chemistry C. 119: 3253-3259. DOI: 10.1021/Jp512753N |
0.47 |
|
| 2015 |
Nepal B, Scheiner S. Angular dependence of hydrogen bond energy in neutral and charged systems containing CH and NH proton donors Chemical Physics Letters. 630: 6-11. DOI: 10.1016/J.Cplett.2015.04.041 |
0.499 |
|
| 2015 |
Nepal B, Scheiner S. Microsolvation of anions by molecules forming CH··X- hydrogen bonds Chemical Physics. 463: 137-144. DOI: 10.1016/J.Chemphys.2015.10.013 |
0.499 |
|
| 2015 |
Nepal B, Scheiner S. Long-range behavior of noncovalent bonds. Neutral and charged H-bonds, pnicogen, chalcogen, and halogen bonds Chemical Physics. 456: 34-40. DOI: 10.1016/J.Chemphys.2015.04.008 |
0.534 |
|
| 2015 |
Kasende OE, Muya JT, Scheiner S. Regioselectivity of the interaction of temozolomide with borane and boron trifluoride Structural Chemistry. 26: 1359-1365. DOI: 10.1007/S11224-015-0640-6 |
0.431 |
|
| 2015 |
Scheiner S. The interplay between charge transfer, rehybridization, and atomic charges in the internal geometry of subunits in noncovalent interactions International Journal of Quantum Chemistry. 115: 28-33. DOI: 10.1002/Qua.24789 |
0.508 |
|
| 2015 |
Nepal B, Scheiner S. Frontispiece: Anionic CH⋅⋅⋅X−Hydrogen Bonds: Origin of Their Strength, Geometry, and Other Properties Chemistry - a European Journal. 21: n/a-n/a. DOI: 10.1002/Chem.201580462 |
0.467 |
|
| 2014 |
Azofra LM, Scheiner S. Complexation of n SO2 molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde. The Journal of Chemical Physics. 140: 034302. PMID 25669374 DOI: 10.1063/1.4861432 |
0.438 |
|
| 2014 |
Nziko Vde P, Scheiner S. Chalcogen bonding between tetravalent SF4 and amines. The Journal of Physical Chemistry. A. 118: 10849-56. PMID 25336119 DOI: 10.1021/Jp509212T |
0.537 |
|
| 2014 |
Nepal B, Scheiner S. Effect of ionic charge on the CH···π hydrogen bond. The Journal of Physical Chemistry. A. 118: 9575-87. PMID 25234338 DOI: 10.1021/Jp5070598 |
0.507 |
|
| 2014 |
Azofra LM, Alkorta I, Scheiner S. Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2). Physical Chemistry Chemical Physics : Pccp. 16: 18974-81. PMID 25093854 DOI: 10.1039/c4cp02380c |
0.365 |
|
| 2014 |
Azofra LM, Alkorta I, Scheiner S. An exploration of the ozone dimer potential energy surface. The Journal of Chemical Physics. 140: 244311. PMID 24985642 DOI: 10.1063/1.4884962 |
0.33 |
|
| 2014 |
Horowitz S, Adhikari U, Dirk LM, Del Rizzo PA, Mehl RA, Houtz RL, Al-Hashimi HM, Scheiner S, Trievel RC. Manipulating unconventional CH-based hydrogen bonding in a methyltransferase via noncanonical amino acid mutagenesis. Acs Chemical Biology. 9: 1692-7. PMID 24914947 DOI: 10.1021/Cb5001185 |
0.491 |
|
| 2014 |
Azofra LM, Scheiner S. Substituent Effects in the Noncovalent Bonding of SO2 to Molecules Containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond. The Journal of Physical Chemistry. A. PMID 24786665 DOI: 10.1021/jp501932g |
0.484 |
|
| 2014 |
Adhikari U, Scheiner S. Effects of charge and substituent on the S···N chalcogen bond. The Journal of Physical Chemistry. A. 118: 3183-92. PMID 24720370 DOI: 10.1021/Jp501449V |
0.499 |
|
| 2014 |
Azofra LM, Scheiner S. Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers. Physical Chemistry Chemical Physics : Pccp. 16: 5142-9. PMID 24480872 DOI: 10.1039/c3cp55489a |
0.392 |
|
| 2014 |
Azofra LM, Alkorta I, Scheiner S. Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)] The Journal of Chemical Physics. 141: 029903. DOI: 10.1063/1.4890120 |
0.307 |
|
| 2014 |
Kasende OE, Matondo A, Muzomwe M, Muya JT, Scheiner S. Interaction between temozolomide and water: Preferred binding sites Computational and Theoretical Chemistry. 1034: 26-31. DOI: 10.1016/J.Comptc.2014.02.005 |
0.449 |
|
| 2014 |
Adhikari U, Scheiner S. Competition between lone pair-π, halogen bond, and hydrogen bond in adducts of water with perhalogenated alkenes C2ClnF 4-n (n = 0-4) Chemical Physics. 440: 53-63. DOI: 10.1016/J.Chemphys.2014.06.006 |
0.539 |
|
| 2014 |
Lone B, Scheiner S, Kar T. Competition between carboxylic and phenolic groups for the preferred sites at the periphery of graphene - A DFT study Carbon. 80: 405-418. DOI: 10.1016/J.Carbon.2014.08.080 |
0.347 |
|
| 2014 |
Adhikari U, Scheiner S, Roy AK, Kar T. Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)? Carbon. 73: 194-205. DOI: 10.1016/J.Carbon.2014.02.055 |
0.426 |
|
| 2014 |
Azofra LM, Alkorta I, Scheiner S. Noncovalent interactions in dimers and trimers of SO3 and CO Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1586-2 |
0.467 |
|
| 2013 |
Horowitz S, Dirk LM, Yesselman JD, Nimtz JS, Adhikari U, Mehl RA, Scheiner S, Houtz RL, Al-Hashimi HM, Trievel RC. Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases. Journal of the American Chemical Society. 135: 15536-48. PMID 24093804 DOI: 10.1021/Ja407140K |
0.475 |
|
| 2013 |
Adhikari U, Scheiner S. Magnitude and mechanism of charge enhancement of CH··O hydrogen bonds. The Journal of Physical Chemistry. A. 117: 10551-62. PMID 24028630 DOI: 10.1021/Jp4081788 |
0.537 |
|
| 2013 |
Adhikari U, Scheiner S. First steps in growth of a polypeptide toward β-sheet structure. The Journal of Physical Chemistry. B. 117: 11575-83. PMID 24028425 DOI: 10.1021/Jp406326H |
0.414 |
|
| 2013 |
Adhikari U, Scheiner S. Preferred configurations of peptide-peptide interactions. The Journal of Physical Chemistry. A. 117: 489-96. PMID 23273150 DOI: 10.1021/Jp310942U |
0.535 |
|
| 2013 |
Scheiner S. The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds. Accounts of Chemical Research. 46: 280-8. PMID 23135342 DOI: 10.1021/Ar3001316 |
0.569 |
|
| 2013 |
Scheiner S. Sensitivity of noncovalent bonds to intermolecular separation: Hydrogen, halogen, chalcogen, and pnicogen bonds Crystengcomm. 15: 3119-3124. DOI: 10.1039/C2Ce26393A |
0.547 |
|
| 2013 |
Scheiner S. Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds International Journal of Quantum Chemistry. 113: 1609-1620. DOI: 10.1002/Qua.24357 |
0.554 |
|
| 2012 |
Adhikari U, Scheiner S. Contributions of various noncovalent bonds to the interaction between an amide and S-containing molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3535-41. PMID 22855406 DOI: 10.1002/Cphc.201200412 |
0.528 |
|
| 2012 |
Jones CR, Baruah PK, Thompson AL, Scheiner S, Smith MD. Can a C-H···O interaction be a determinant of conformation? Journal of the American Chemical Society. 134: 12064-71. PMID 22789294 DOI: 10.1021/Ja301318A |
0.452 |
|
| 2012 |
Adhikari U, Scheiner S. Substituent effects on CL···N, S···N, and P···N noncovalent bonds. The Journal of Physical Chemistry. A. 116: 3487-97. PMID 22394216 DOI: 10.1021/Jp301288E |
0.546 |
|
| 2012 |
Kar T, Scheiner S, Roy AK, Bettinger HF. Unusual low-vibrational C=O mode of COOH can distinguish between carboxylated zigzag and armchair single-wall carbon nanotubes Journal of Physical Chemistry C. 116: 26072-26083. DOI: 10.1021/Jp309699Z |
0.334 |
|
| 2012 |
Adhikari U, Scheiner S. Effects of carbon chain substituents on the P⋯N noncovalent bond Chemical Physics Letters. 536: 30-33. DOI: 10.1016/J.Cplett.2012.03.085 |
0.458 |
|
| 2012 |
Adhikari U, Scheiner S. Sensitivity of pnicogen, chalcogen, halogen and H-bonds to angular distortions Chemical Physics Letters. 532: 31-35. DOI: 10.1016/J.Cplett.2012.02.064 |
0.544 |
|
| 2012 |
Scheiner S. Extrapolation to the complete basis set limit for binding energies of noncovalent interactions Computational and Theoretical Chemistry. 998: 9-13. DOI: 10.1016/J.Comptc.2012.05.002 |
0.449 |
|
| 2012 |
Scheiner S. Evaluation of DFT methods to study reactions of benzene with OH radical International Journal of Quantum Chemistry. 112: 1879-1886. DOI: 10.1002/Qua.23089 |
0.352 |
|
| 2011 |
Adhikari U, Scheiner S. Comparison of P···D (D = P,N) with other noncovalent bonds in molecular aggregates. The Journal of Chemical Physics. 135: 184306. PMID 22088064 DOI: 10.1063/1.3660355 |
0.505 |
|
| 2011 |
Scheiner S, Adhikari U. Abilities of different electron donors (D) to engage in a P···D noncovalent interaction. The Journal of Physical Chemistry. A. 115: 11101-10. PMID 21902248 DOI: 10.1021/Jp2082787 |
0.518 |
|
| 2011 |
Scheiner S. Effects of substituents upon the P···N noncovalent interaction: the limits of its strength. The Journal of Physical Chemistry. A. 115: 11202-9. PMID 21728298 DOI: 10.1021/Jp203964B |
0.489 |
|
| 2011 |
Scheiner S. Weak H-bonds. Comparisons of CH···O to NH···O in proteins and PH···N to direct P···N interactions. Physical Chemistry Chemical Physics : Pccp. 13: 13860-72. PMID 21573303 DOI: 10.1039/C1Cp20427K |
0.501 |
|
| 2011 |
Scheiner S. On the properties of X···N noncovalent interactions for first-, second-, and third-row X atoms. The Journal of Chemical Physics. 134: 164313. PMID 21528966 DOI: 10.1063/1.3585611 |
0.502 |
|
| 2011 |
Scheiner S. A new noncovalent force: comparison of P···N interaction with hydrogen and halogen bonds. The Journal of Chemical Physics. 134: 094315. PMID 21384977 DOI: 10.1063/1.3562209 |
0.513 |
|
| 2011 |
Solimannejad M, Gharabaghi M, Scheiner S. SH···N and SH···P blue-shifting H-bonds and N···P interactions in complexes pairing HSN with amines and phosphines. The Journal of Chemical Physics. 134: 024312. PMID 21241104 DOI: 10.1063/1.3523580 |
0.501 |
|
| 2011 |
Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenberg JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Defining the hydrogen bond: An account (IUPAC Technical Report) Pure and Applied Chemistry. 83: 1619-1636. DOI: 10.1351/Pac-Rep-10-01-01 |
0.488 |
|
| 2011 |
Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenber JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Definition of the hydrogen bond (IUPAC Recommendations 2011) Pure and Applied Chemistry. 83: 1637-1641. DOI: 10.1351/Pac-Rec-10-01-02 |
0.477 |
|
| 2011 |
Adhikari U, Scheiner S. The S⋯N noncovalent interaction: Comparison with hydrogen and halogen bonds Chemical Physics Letters. 514: 36-39. DOI: 10.1016/J.Cplett.2011.08.029 |
0.481 |
|
| 2011 |
Scheiner S. Can two trivalent N atoms engage in a direct N⋯N noncovalent interaction? Chemical Physics Letters. 514: 32-35. DOI: 10.1016/J.Cplett.2011.08.028 |
0.498 |
|
| 2011 |
Scheiner S. Effects of multiple substitution upon the P⋯N noncovalent interaction Chemical Physics. 387: 79-84. DOI: 10.1016/J.Chemphys.2011.06.040 |
0.535 |
|
| 2011 |
Solimannejad M, Scheiner S. Unconventional H-bonds: SH⋯N interaction International Journal of Quantum Chemistry. 111: 3196-3200. DOI: 10.1002/Qua.22637 |
0.483 |
|
| 2010 |
Scheiner S, Kar T. Analysis of the reactivities of protein C-H bonds to H atom abstraction by OH radical. Journal of the American Chemical Society. 132: 16450-9. PMID 21047072 DOI: 10.1021/Ja105204V |
0.441 |
|
| 2010 |
Scheiner S. Theoretical analysis of the contributions made by CH••OH bonds to protein structure Current Organic Chemistry. 14: 106-128. DOI: 10.2174/138527210790069884 |
0.497 |
|
| 2010 |
Scheiner S. Cooperativity of multiple H-bonds in influencing structural and spectroscopic features of the peptide unit of proteins Journal of Molecular Structure. 976: 49-55. DOI: 10.1016/J.Molstruc.2009.10.045 |
0.515 |
|
| 2010 |
Scheiner S. Effect of CH⋯O hydrogen bond length on the geometric and spectroscopic features of the peptide unit of proteins International Journal of Quantum Chemistry. 110: 2775-2783. DOI: 10.1002/Qua.22756 |
0.529 |
|
| 2009 |
Scheiner S. Identification of spectroscopic patterns of CH...O H-bonds in proteins. The Journal of Physical Chemistry. B. 113: 10421-7. PMID 19575539 DOI: 10.1021/Jp9035138 |
0.482 |
|
| 2009 |
Scheiner S. Ingredients necessary for proton transfer in enzymes Israel Journal of Chemistry. 49: 139-147. DOI: 10.1560/Ijc.49.2.139 |
0.493 |
|
| 2009 |
Solimannejad M, Scheiner S. Nature of interactions in open-shell complexes pairing H2X with HXX, X=S,O Molecular Physics. 107: 713-719. DOI: 10.1080/00268970802397944 |
0.494 |
|
| 2009 |
Solimannejad M, Massahi S, Scheiner S. Existence and characterization of HOO{single bond}HOOOH radical-molecule complexes: A computational study Journal of Molecular Structure: Theochem. 913: 50-53. DOI: 10.1016/J.Theochem.2009.07.014 |
0.505 |
|
| 2009 |
Scheiner S, Seybold PG. Quantum chemical analysis of the energetics of the anti and gauche conformers of ethanol Structural Chemistry. 20: 43-48. DOI: 10.1007/S11224-008-9395-7 |
0.391 |
|
| 2009 |
Scheiner S, Wang R, Wang L. Perturbations of proton transfer potentials caused by polar molecules International Journal of Quantum Chemistry. 36: 211-217. DOI: 10.1002/Qua.560360716 |
0.451 |
|
| 2009 |
Kurnig IJ, Scheiner S. Additivity of the effects of external ions and dipoles upon the energetics of proton transfer International Journal of Quantum Chemistry. 30: 71-79. DOI: 10.1002/Qua.560300809 |
0.412 |
|
| 2009 |
Scheiner S. Proton transfer potentials in hydrogen-bonded systems: (H5O2)+ International Journal of Quantum Chemistry. 18: 199-206. DOI: 10.1002/Qua.560180720 |
0.53 |
|
| 2008 |
Scheiner S, Kar T. Spectroscopic and structural signature of the CH-O hydrogen bond. The Journal of Physical Chemistry. A. 112: 11854-60. PMID 18942813 DOI: 10.1021/Jp806984G |
0.434 |
|
| 2008 |
Scheiner S. Analysis of catalytic mechanism of serine proteases. Viability of the ring-flip hypothesis. The Journal of Physical Chemistry. B. 112: 6837-46. PMID 18461994 DOI: 10.1021/Jp710617W |
0.423 |
|
| 2008 |
Solimannejad M, Scheiner S. Complexes pairing hypohalous acids with nitrosyl hydride. blue shift of a NH bond that is uninvolved in a H-bond. The Journal of Physical Chemistry. A. 112: 4120-4. PMID 18363388 DOI: 10.1021/Jp711141X |
0.571 |
|
| 2008 |
Kryachko ES, Scheiner S. Bonding rearrangements of hydrogen-bonded complexes involving alkynes. The Journal of Physical Chemistry. A. 112: 1940-5. PMID 18266343 DOI: 10.1021/Jp076795E |
0.524 |
|
| 2008 |
Liao MS, Watts JD, Gorun SM, Scheiner S, Huang MJ. Structure and properties of perfluoroalkylated phthalocyanines: A theoretical study Journal of Theoretical and Computational Chemistry. 7: 541-563. DOI: 10.1142/S0219633608003952 |
0.369 |
|
| 2008 |
Kar T, Bettinger HF, Scheiner S, Roy AK. Noncovalent π-π stacking and CH-π interactions of aromatics on the surface of single-wall carbon nanotubes: An MP2 study Journal of Physical Chemistry C. 112: 20070-20075. DOI: 10.1021/Jp807809U |
0.408 |
|
| 2008 |
Kar T, Scheiner S, Li L. Theoretical investigation on the mechanism of LiH + NH3 → LiNH2 + H2 reaction Journal of Molecular Structure: Theochem. 857: 111-114. DOI: 10.1016/J.Theochem.2008.02.010 |
0.43 |
|
| 2008 |
Solimannejad M, Nielsen CJ, Scheiner S. Complexes pairing aliphatic amines with hydroxyl and hydroperoxyl radicals: A computational study Chemical Physics Letters. 466: 136-140. DOI: 10.1016/J.Cplett.2008.10.060 |
0.497 |
|
| 2008 |
Kar T, Scheiner S, Roy AK. The effect on acidity of size and shape of carboxylated single-wall carbon nanotubes. A DFT-SLDB study Chemical Physics Letters. 460: 225-229. DOI: 10.1016/J.Cplett.2008.06.007 |
0.327 |
|
| 2008 |
Isaev A, Kar T, Scheiner S. Periodicity in proton conduction along a H-bonded chain. Application to biomolecules International Journal of Quantum Chemistry. 108: 607-616. DOI: 10.1002/Qua.21532 |
0.452 |
|
| 2007 |
Solimannejad M, Shirazi SG, Scheiner S. Analysis of complexes pairing hydroperoxyl radical with peroxyformic acid. The Journal of Physical Chemistry. A. 111: 10717-21. PMID 17914777 DOI: 10.1021/Jp074663F |
0.534 |
|
| 2007 |
Scheiner S. The strength with which a peptide group can form a hydrogen bond varies with the internal conformation of the polypeptide chain. The Journal of Physical Chemistry. B. 111: 11312-7. PMID 17727284 DOI: 10.1021/Jp074414R |
0.516 |
|
| 2007 |
Friedman R, Fischer S, Nachliel E, Scheiner S, Gutman M. Minimum energy pathways for proton transfer between adjacent sites exposed to water. The Journal of Physical Chemistry. B. 111: 6059-70. PMID 17488114 DOI: 10.1021/Jp070781R |
0.384 |
|
| 2007 |
Solimannejad M, Scheiner S. Theoretical evidence for a NH...XC blue-shifting hydrogen bond: complexes pairing monohalomethanes with HNO. The Journal of Physical Chemistry. A. 111: 4431-5. PMID 17474730 DOI: 10.1021/Jp071695U |
0.529 |
|
| 2007 |
Scheiner S, Kar T. Underlying source of the relation between polypeptide conformation and strength of NH···O hydrogen bonds Journal of Molecular Structure. 844: 166-172. DOI: 10.1016/J.Molstruc.2007.03.039 |
0.501 |
|
| 2006 |
Scheiner S. Contributions of NH...O and CH...O hydrogen bonds to the stability of beta-sheets in proteins. The Journal of Physical Chemistry. B. 110: 18670-9. PMID 16970498 DOI: 10.1021/Jp063225Q |
0.41 |
|
| 2006 |
Solimannejad M, Scheiner S. Stabilities and properties of complexes pairing hydroperoxyl radical with monohalomethanes. The Journal of Physical Chemistry. A. 110: 5948-51. PMID 16640394 DOI: 10.1021/Jp060352D |
0.456 |
|
| 2006 |
Solimannejad M, Scheiner S. Hydrogen bonding of radicals: Interaction of dimethyl ether with HOO, HOOH, and HOO- Chemical Physics Letters. 429: 38-42. DOI: 10.1016/J.Cplett.2006.08.042 |
0.549 |
|
| 2006 |
Solimannejad M, Scheiner S. Weak hydrogen bonds in complexes pairing monohalomethanes with neutral formic acid Chemical Physics Letters. 424: 1-6. DOI: 10.1016/J.Cplett.2006.04.052 |
0.526 |
|
| 2006 |
Kar T, Scheiner S. Cooperativity of conventional and unconventional hydrogen bonds involving imidazole International Journal of Quantum Chemistry. 106: 843-851. DOI: 10.1002/Qua.20854 |
0.556 |
|
| 2005 |
Liao MS, Watts JD, Huang MJ, Gorun SM, Kar T, Scheiner S. Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn. Journal of Chemical Theory and Computation. 1: 1201-10. PMID 26631664 DOI: 10.1021/Ct050105Y |
0.346 |
|
| 2005 |
Scheiner S. Relative strengths of NH..O and CH..O hydrogen bonds between polypeptide chain segments. The Journal of Physical Chemistry. B. 109: 16132-41. PMID 16853050 DOI: 10.1021/Jp053416D |
0.457 |
|
| 2005 |
Scheiner S, Kar T. Effect of solvent upon CH...O hydrogen bonds with implications for protein folding. The Journal of Physical Chemistry. B. 109: 3681-9. PMID 16851407 DOI: 10.1021/Jp0446736 |
0.49 |
|
| 2005 |
Solimannejad M, Scheiner S. Theoretical investigation of the weakly dihydrogen bonded complexes FArCCH...HBeX (X = H, F, Cl, Br). The Journal of Physical Chemistry. A. 109: 6137-9. PMID 16833952 DOI: 10.1021/Jp052534Y |
0.475 |
|
| 2005 |
Solimannejad M, Scheiner S. Theoretical investigation of the dihydrogen bond linking MH2 with HCCRgF (M = Zn, Cd; Rg = Ar, Kr). The Journal of Physical Chemistry. A. 109: 11933-5. PMID 16366645 DOI: 10.1021/Jp0563383 |
0.4 |
|
| 2005 |
Ibrahim YM, Meot-Ner Mautner M, Alshraeh EH, El-Shall MS, Scheiner S. Stepwise hydration of ionized aromatics. Energies, structures of the hydrated benzene cation, and the mechanism of deprotonation reactions. Journal of the American Chemical Society. 127: 7053-64. PMID 15915581 DOI: 10.1021/Ja050477G |
0.378 |
|
| 2004 |
Liao MS, Kar T, Gorun SM, Scheiner S. Effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanine. Inorganic Chemistry. 43: 7151-61. PMID 15500354 DOI: 10.1021/Ic035263J |
0.321 |
|
| 2004 |
Kar T, Scheiner S. Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds The Journal of Physical Chemistry A. 108: 9161-9168. DOI: 10.1021/Jp048546L |
0.54 |
|
| 2004 |
Pattanayak J, Kar T, Scheiner S. Substitution Patterns in Mono-BN-Fullerenes: Cn(n= 20, 24, 28, 32, 36, and 40) The Journal of Physical Chemistry A. 108: 7681-7685. DOI: 10.1021/Jp047833M |
0.428 |
|
| 2004 |
Liao MS, Kar T, Scheiner S. Actinyls in Expanded Porphyrin: A Relativistic Density-Functional Study Journal of Physical Chemistry A. 108: 3056-3063. DOI: 10.1021/Jp036927D |
0.359 |
|
| 2004 |
Kryachko E, Scheiner S. CH···F Hydrogen Bonds. Dimers of Fluoromethanes The Journal of Physical Chemistry A. 108: 2527-2535. DOI: 10.1021/Jp0365108 |
0.53 |
|
| 2003 |
Liao MS, Lu Y, Scheiner S. Performance assessment of density-functional methods for study of charge-transfer complexes. Journal of Computational Chemistry. 24: 623-31. PMID 12632477 DOI: 10.1002/Jcc.10226 |
0.345 |
|
| 2003 |
LIAO M, SCHEINER S. A DFT/TDDFT study of Group 4A metal porphyrins Molecular Physics. 101: 1227-1238. DOI: 10.1080/0026897031000092931 |
0.302 |
|
| 2003 |
Kar T, Scheiner S. Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3 The Journal of Chemical Physics. 119: 1473-1482. DOI: 10.1063/1.1580093 |
0.556 |
|
| 2003 |
Kar T, Pattanayak J, Scheiner S. Rules for BN-Substitution in BCN−Fullerenes. Separation of BN and C Domains The Journal of Physical Chemistry A. 107: 8630-8637. DOI: 10.1021/Jp035744O |
0.334 |
|
| 2003 |
Liao MS, Lu Y, Parker VD, Scheiner S. DFT calculations and spectral measurements of charge-transfer complexes formed by aromatic amines and nitrogen heterocycles with tetracyanoethylene and chloranil Journal of Physical Chemistry A. 107: 8939-8948. DOI: 10.1021/Jp034985T |
0.341 |
|
| 2003 |
Liao MS, Scheiner S. β-substituted copper porphyrin cations: A2u or A1u radicals? Chemical Physics Letters. 367: 199-206. DOI: 10.1016/S0009-2614(02)01700-1 |
0.328 |
|
| 2002 |
Scheiner S, Kar T, Pattanayak J. Comparison of various types of hydrogen bonds involving aromatic amino acids. Journal of the American Chemical Society. 124: 13257-64. PMID 12405854 DOI: 10.1021/Ja027200Q |
0.538 |
|
| 2002 |
Liao MS, Scheiner S. Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines. Journal of Computational Chemistry. 23: 1391-403. PMID 12370942 DOI: 10.1002/Jcc.10142 |
0.407 |
|
| 2002 |
Liao MS, Scheiner S. Electronic structure and bonding in metal porphyrins, metal = Fe, Co, Ni, Cu, Zn Journal of Chemical Physics. 117: 205-219. DOI: 10.1063/1.1480872 |
0.359 |
|
| 2002 |
Liao MS, Scheiner S. Electronic structure and bonding in unligated and ligated FeII porphyrins Journal of Chemical Physics. 116: 3635-3645. DOI: 10.1063/1.1447902 |
0.462 |
|
| 2002 |
Scheiner S, Kar T. Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? The Journal of Physical Chemistry A. 106: 1784-1789. DOI: 10.1021/Jp013702Z |
0.546 |
|
| 2002 |
Scheiner S, Kar T. Substituent Effects upon Protonation-Induced Red Shift of Phenyl−Pyridine Copolymers The Journal of Physical Chemistry B. 106: 534-539. DOI: 10.1021/Jp012049C |
0.416 |
|
| 2002 |
Scheiner S, Grabowski SJ. Acetylene as potential hydrogen-bond proton acceptor Journal of Molecular Structure. 615: 209-218. DOI: 10.1016/S0022-2860(02)00219-3 |
0.582 |
|
| 2001 |
Scheiner S, Kar T, Gu Y. Strength of the Calpha H..O hydrogen bond of amino acid residues. The Journal of Biological Chemistry. 276: 9832-7. PMID 11152477 DOI: 10.1074/Jbc.M010770200 |
0.534 |
|
| 2001 |
Liao MS, Scheiner S. Electronic structure and bonding in metal phthalocyanines, metal=Fe, Co, Ni, Cu, Zn, Mg Journal of Chemical Physics. 114: 9780-9791. DOI: 10.1063/1.1367374 |
0.32 |
|
| 2001 |
Scheiner S, Grabowski SJ, Kar T. Influence of Hybridization and Substitution on the Properties of the CH···O Hydrogen Bond The Journal of Physical Chemistry A. 105: 10607-10612. DOI: 10.1021/Jp0131267 |
0.502 |
|
| 2001 |
Pattanayak J, Kar T, Scheiner S. Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x(x= 1−7) The Journal of Physical Chemistry A. 105: 8376-8384. DOI: 10.1021/Jp011391M |
0.331 |
|
| 2001 |
Isaev A, Scheiner S. Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase The Journal of Physical Chemistry B. 105: 6420-6426. DOI: 10.1021/Jp0109933 |
0.413 |
|
| 2000 |
Scheiner S. Calculation of isotope effects from first principles. Biochimica Et Biophysica Acta. 1458: 28-42. PMID 10812023 DOI: 10.1016/S0005-2728(00)00058-X |
0.543 |
|
| 2000 |
Scheiner S. Theoretical Studies of Excited State Proton Transfer in Small Model Systems The Journal of Physical Chemistry A. 104: 5898-5909. DOI: 10.1021/Jp000125Q |
0.499 |
|
| 2000 |
Scheiner S, Gu Y, Kar T. Evaluation of the H-bonding properties of CH⋯O interactions based upon NMR spectra Journal of Molecular Structure: Theochem. 500: 441-452. DOI: 10.1016/S0166-1280(00)00375-4 |
0.491 |
|
| 2000 |
Kar T, Cuma M, Scheiner S. Structure, stability and bonding of (BC 2 N) n , n =2,3: an ab initio study Journal of Molecular Structure. 556: 275-281. DOI: 10.1016/S0022-2860(00)00644-X |
0.459 |
|
| 2000 |
Gu Y, Kar T, Scheiner S. Comparison of the CH⋯N and CH⋯O interactions involving substituted alkanes Journal of Molecular Structure. 552: 17-31. DOI: 10.1016/S0022-2860(00)00455-5 |
0.493 |
|
| 1999 |
Kar T, Scheiner S, C̆uma M. Comparison of methods for calculating the properties of intramolecular hydrogen bonds. Excited state proton transfer The Journal of Chemical Physics. 111: 849-858. DOI: 10.1063/1.479371 |
0.458 |
|
| 1999 |
Orlova G, Scheiner S, Kar T. Activation and Cleavage of H−R Bonds through Intermolecular H...H Bonding upon Reaction of Proton Donors HR with 18-Electron Transition Metal Hydrides The Journal of Physical Chemistry A. 103: 514-520. DOI: 10.1021/Jp9827779 |
0.438 |
|
| 1999 |
Gu Y, Kar T, Scheiner S. Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond? Journal of the American Chemical Society. 121: 9411-9422. DOI: 10.1021/Ja991795G |
0.559 |
|
| 1999 |
Meot-Ner M, Elmore DE, Scheiner S. Ionic hydrogen bond effects on the acidities, basicities, solvation, solvent bridging, and self-assembly of carboxylic groups Journal of the American Chemical Society. 121: 7625-7635. DOI: 10.1021/Ja982173I |
0.484 |
|
| 1999 |
Scheiner S. Fundamental Features of Hydrogen Bonds Theoretical and Computational Chemistry. 6: 571-591. DOI: 10.1016/S1380-7323(99)80024-7 |
0.533 |
|
| 1999 |
Forés M, Scheiner S. Effects of chemical substitution upon excited state proton transfer. Fluoroderivatives of salicylaldimine Chemical Physics. 246: 65-74. DOI: 10.1016/S0301-0104(99)00179-2 |
0.535 |
|
| 1999 |
Cuma M, Scheiner S, Kar T. Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde Journal of Molecular Structure: Theochem. 467: 37-49. DOI: 10.1016/S0166-1280(98)00477-1 |
0.436 |
|
| 1998 |
Orlova G, Scheiner S. Inter- and Intramolecular Hydrogen Bonds with Transition Metal Atoms in Metallocenes of the Iron Subgroup Organometallics. 17: 4362-4367. DOI: 10.1021/Om9804881 |
0.539 |
|
| 1998 |
Kar T, Čuma M, Scheiner S. Structure, Stability, and Bonding of BC2N: An ab Initio Study The Journal of Physical Chemistry A. 102: 10134-10141. DOI: 10.1021/Jp982424+ |
0.421 |
|
| 1998 |
Kar T, Scheiner S, Sannigrahi AB. Hardness and Chemical Potential Profiles for Some Open-Shell HAB → HBA Type Reactions. Ab Initio and Density Functional Study The Journal of Physical Chemistry A. 102: 5967-5973. DOI: 10.1021/Jp9809888 |
0.342 |
|
| 1998 |
Orlova G, Scheiner S. Intermolecular H···H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes The Journal of Physical Chemistry A. 102: 4813-4818. DOI: 10.1021/Jp980738R |
0.488 |
|
| 1998 |
Orlova G, Scheiner S. Intermolecular H...H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes The Journal of Physical Chemistry. 102: 4813. DOI: 10.1021/Jp980738 |
0.452 |
|
| 1998 |
Orlova G, Scheiner S. Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes The Journal of Physical Chemistry A. 102: 260-269. DOI: 10.1021/Jp9727106 |
0.462 |
|
| 1998 |
Čuma M, Scheiner S, Kar T. Competition between Rotamerization and Proton Transfer ino-Hydroxybenzaldehyde Journal of the American Chemical Society. 120: 10497-10503. DOI: 10.1021/Ja982161X |
0.459 |
|
| 1998 |
Meot-Ner (Mautne M, Scheiner S, Yu WO. Ionic Hydrogen Bonds in Bioenergetics. 3. Proton Transport in Membranes, Modeled by Ketone/Water Clusters Journal of the American Chemical Society. 120: 6980-6990. DOI: 10.1021/Ja971663S |
0.476 |
|
| 1998 |
Kar T, Scheiner S, Sannigrahi A. Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods Journal of Molecular Structure: Theochem. 427: 79-85. DOI: 10.1016/S0166-1280(97)00172-3 |
0.346 |
|
| 1998 |
?uma M, Thompson C, Scheiner S. Effect of nonproximate atomic substitution on excited state intramolecular proton transfer Journal of Computational Chemistry. 19: 129-138. DOI: 10.1002/(Sici)1096-987X(19980130)19:2<129::Aid-Jcc5>3.0.Co;2-W |
0.491 |
|
| 1997 |
Scheiner S, Kar T, Čuma M. Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde The Journal of Physical Chemistry A. 101: 5901-5909. DOI: 10.1021/Jp9713874 |
0.498 |
|
| 1997 |
Kar T, Elmore DE, Scheiner S. BN-naphthalene and carbon-containing derivatives: an ab initio study Journal of Molecular Structure: Theochem. 392: 65-74. DOI: 10.1016/S0166-1280(97)90375-4 |
0.378 |
|
| 1997 |
?uma M, Scheiner S. INFLUENCE OF ISOTOPIC SUBSTITUTION ON STRENGTH OF HYDROGEN BONDS OF COMMON ORGANIC GROUPS Journal of Physical Organic Chemistry. 10: 383-395. DOI: 10.1002/(Sici)1099-1395(199705)10:5<383::Aid-Poc891>3.0.Co;2-A |
0.448 |
|
| 1996 |
Badenhoop JK, Scheiner S. Characterization of ground and excited electronic state deprotonation energies of systems containing double bonds using natural bond orbital analysis The Journal of Chemical Physics. 105: 4675-4691. DOI: 10.1063/1.472309 |
0.492 |
|
| 1996 |
Scheiner S, Yi M. Proton Transfer Properties of Imidazole The Journal of Physical Chemistry. 100: 9235-9241. DOI: 10.1021/Jp9600571 |
0.464 |
|
| 1996 |
Meot-Ner (Mautner) M, Sieck LW, Liebman JF, Scheiner S. Complexing of the Ammonium Ion by Polyethers. Comparative Complexing Thermochemistry of Ammonium, Hydronium, and Alkali Cations The Journal of Physical Chemistry. 100: 6445-6450. DOI: 10.1021/Jp9514943 |
0.334 |
|
| 1996 |
Scheiner S, Čuma M. Relative Stability of Hydrogen and Deuterium Bonds Journal of the American Chemical Society. 118: 1511-1521. DOI: 10.1021/Ja9530376 |
0.495 |
|
| 1996 |
Kar T, Scheiner S. Three-center bond index profiles Journal of Molecular Structure: Theochem. 370: 45-49. DOI: 10.1016/S0166-1280(96)04662-3 |
0.525 |
|
| 1996 |
Yi M, Scheiner S. Proton transfer between phenol and ammonia in ground and excited electronic states Chemical Physics Letters. 262: 567-572. DOI: 10.1016/S0009-2614(96)01135-9 |
0.411 |
|
| 1996 |
Latajka Z, Scheiner S, Bouteiller Y, Ratajczak H. Influence of electron correlation effects on calculated properties and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes Journal of Molecular Structure. 376: 343-351. DOI: 10.1016/0022-2860(95)09109-2 |
0.366 |
|
| 1995 |
Florián J, Leszczyński J, Scheiner S. Ab initiostudy of the structure of guanine-cytosine base pair conformers in gas phase and polar solvents Molecular Physics. 84: 469-480. DOI: 10.1080/00268979500100321 |
0.469 |
|
| 1995 |
Scheiner S, Kar T. The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes Journal of the American Chemical Society. 117: 6970-6975. DOI: 10.1021/Ja00131A020 |
0.435 |
|
| 1995 |
Rovira MC, Scheiner S. Transfer of a Proton between N Atoms in Excited Electronic States of 1,5-Diaza-1,3-pentadiene The Journal of Physical Chemistry. 99: 9854-9861. DOI: 10.1021/J100024A029 |
0.353 |
|
| 1995 |
Kar T, Scheiner S. Hardness Profiles of Some 1,2-Hydrogen Shift Reactions The Journal of Physical Chemistry. 99: 8121-8124. DOI: 10.1021/J100020A039 |
0.373 |
|
| 1995 |
Luth K, Scheiner S. Proton Transfer in Ground and Excited Electronic States of Glyoxal Monohydrazone The Journal of Physical Chemistry. 99: 7352-7359. DOI: 10.1021/J100019A019 |
0.311 |
|
| 1995 |
Vener MV, Scheiner S. Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of o-Hydroxyacetophenone The Journal of Physical Chemistry. 99: 642-649. DOI: 10.1021/J100002A031 |
0.482 |
|
| 1995 |
Abkowicz AJ, Latajka Z, Scheiner S, Chalasiñski G. Site-site function and successive reaction counterpoise calculation of basis set superposition error for proton transfer Journal of Molecular Structure: Theochem. 342: 153-159. DOI: 10.1016/0166-1280(95)90107-8 |
0.401 |
|
| 1995 |
Latajka Z, Bouteiller Y, Scheiner S. Critical assessment of density functional methods for study of proton transfer processes. (FHF)− Chemical Physics Letters. 234: 159-164. DOI: 10.1016/0009-2614(95)00016-W |
0.338 |
|
| 1995 |
Kar T, Scheiner S. Proton transfer in H5O2+ and H3O2? with an external restraining force International Journal of Quantum Chemistry. 56: 567-575. DOI: 10.1002/Qua.560560860 |
0.552 |
|
| 1994 |
Scheiner S. Ab initio studies of hydrogen bonds: the water dimer paradigm. Annual Review of Physical Chemistry. 45: 23-56. PMID 7811354 DOI: 10.1146/Annurev.Pc.45.100194.000323 |
0.542 |
|
| 1994 |
Vener MV, Scheiner S, Sokolov ND. Theoretical study of hydrogen bonding and proton transfer in the ground and lowest excited singlet states of tropolone The Journal of Chemical Physics. 101: 9755-9765. DOI: 10.1063/1.467941 |
0.477 |
|
| 1994 |
Meot-Ner M, Sieck LW, Scheiner S, Duan X. The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the Proton and the Hydronium Ion by Polyethers Journal of the American Chemical Society. 116: 7848-7856. DOI: 10.1021/Ja00096A047 |
0.382 |
|
| 1994 |
Luth K, Scheiner S. Excited-State Energetics and Proton-Transfer Barriers in Malonaldehyde The Journal of Physical Chemistry. 98: 3582-3587. DOI: 10.1021/J100065A008 |
0.395 |
|
| 1994 |
Scheiner S. Bent Hydrogen Bonds and Proton Transfers Accounts of Chemical Research. 27: 402-408. DOI: 10.1021/Ar00048A003 |
0.5 |
|
| 1994 |
Scheiner S. Relationship between strength of hydrogen bond and barrier to proton transfer Journal of Molecular Structure: Theochem. 307: 65-71. DOI: 10.1016/0166-1280(94)80118-5 |
0.563 |
|
| 1994 |
Remko M, Scheiner S, Rode BM. Molecular modelling of the antiarrhythmic-receptor interaction Journal of Molecular Structure: Theochem. 307: 35-46. DOI: 10.1016/0166-1280(94)80115-0 |
0.312 |
|
| 1994 |
Scheiner S. Calculation of deuterium isotope effects in proton transfer reactions Journal of Molecular Structure. 321: 1-10. DOI: 10.1016/0022-2860(93)08200-N |
0.503 |
|
| 1994 |
FloriáN J, Scheiner S. Variation of atomic charges during proton transfer in hydrogen bonds Journal of Computational Chemistry. 15: 553-560. DOI: 10.1002/Jcc.540150507 |
0.501 |
|
| 1993 |
Chal/asiński G, Szczȩśniak MM, Scheiner S. Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3 The Journal of Chemical Physics. 98: 7020-7028. DOI: 10.1063/1.464745 |
0.374 |
|
| 1993 |
Scheiner S, Wang L. Hydrogen bonding and proton transfers of the amide group Journal of the American Chemical Society. 115: 1958-1963. DOI: 10.1021/Ja00058A049 |
0.489 |
|
| 1993 |
Isaacson AD, Wang L, Scheiner S. Variational transition state theory calculation of proton transfer dynamics in (H3CH...CH3)- The Journal of Physical Chemistry. 97: 1765-1769. DOI: 10.1021/J100111A010 |
0.301 |
|
| 1993 |
Scheiner S, Duan X. Applicability of the Marcus equation to proton transfer in symmetric and unsymmetric systems Journal of Molecular Structure: Theochem. 285: 27-32. DOI: 10.1016/0166-1280(93)87016-7 |
0.406 |
|
| 1993 |
Duan X, Scheiner S. Ground and excited state intramolecular proton transfer in OCCNN ring Chemical Physics Letters. 204: 36-44. DOI: 10.1016/0009-2614(93)85602-K |
0.357 |
|
| 1993 |
Luth K, Scheiner S. Comparison of ground and triplet state geometries of malonaldehyde International Journal of Quantum Chemistry. 48: 419-429. DOI: 10.1002/Qua.560480842 |
0.371 |
|
| 1993 |
Duan X, Scheiner S. Behavior of interaction energy and intramolecular bond stretch in linear and bifurcated hydrogen bonds International Journal of Quantum Chemistry. 48: 181-190. DOI: 10.1002/Qua.560480719 |
0.513 |
|
| 1993 |
Duan X, Scheiner S, Wang R. Modeling proton transfer potentials in angularly deformed hydrogen bonds International Journal of Quantum Chemistry. 48: 77-87. DOI: 10.1002/Qua.560480711 |
0.484 |
|
| 1992 |
Luth K, Scheiner S. Calculation of barriers to proton transfer using variations of multiconfiguration self‐consistent‐field methods. II. Configuration interaction The Journal of Chemical Physics. 97: 7519-7527. DOI: 10.1063/1.463523 |
0.392 |
|
| 1992 |
Luth K, Scheiner S. Calculation of barriers to proton transfer using multiconfiguration self‐consistent‐field methods. I. Effects of localization The Journal of Chemical Physics. 97: 7507-7518. DOI: 10.1063/1.463522 |
0.445 |
|
| 1992 |
Chal/asiński G, Szczȩśniak MM, Scheiner S. Proton–donor properties of water and ammonia in van der Waals complexes with rare‐gas atoms. Kr–H2O and Kr–NH3 The Journal of Chemical Physics. 97: 8181-8187. DOI: 10.1063/1.463440 |
0.45 |
|
| 1992 |
Duan X, Scheiner S. Energetics, proton transfer rates, and kinetic isotope effects in bent hydrogen bonds Journal of the American Chemical Society. 114: 5849-5856. DOI: 10.1021/Ja00040A055 |
0.478 |
|
| 1992 |
Scheiner S, Wang L. Effect of bond multiplicity upon hydrogen bonding and proton transfers. Double bonded atoms Journal of the American Chemical Society. 114: 3650-3655. DOI: 10.1021/Ja00036A012 |
0.531 |
|
| 1992 |
Latajka Z, Scheiner S. Proton transfer in the ground and first excited triplet states of malonaldehyde The Journal of Physical Chemistry. 96: 9764-9767. DOI: 10.1021/J100203A035 |
0.433 |
|
| 1992 |
Duan X, Scheiner S. Fundamental aspects of lithium ion transfer The Journal of Physical Chemistry. 96: 7971-7975. DOI: 10.1021/J100199A028 |
0.343 |
|
| 1992 |
Latajka Z, Scheiner S, Ratajczak H. The proton position in amine-HX (X Br, I) complexes Chemical Physics. 166: 85-96. DOI: 10.1016/0301-0104(92)87008-W |
0.376 |
|
| 1992 |
Scheiner S. On the underlying source of energetics of bending of hydrogen bonds Journal of Molecular Structure: Theochem. 256: 1-16. DOI: 10.1016/0166-1280(92)87154-R |
0.509 |
|
| 1992 |
Duan X, Scheiner S. Analytic functions fit to proton transfer potentials Journal of Molecular Structure. 270: 173-185. DOI: 10.1016/0022-2860(92)85026-D |
0.452 |
|
| 1992 |
Latajka Z, Scheiner S, Chalasinski G. Basis set superposition error in proton transfer potentials Chemical Physics Letters. 196: 384-389. DOI: 10.1016/0009-2614(92)85986-K |
0.405 |
|
| 1992 |
Luth K, Scheiner S. Calculation of barriers to proton transfer using a variety of electron correlation methods International Journal of Quantum Chemistry. 44: 817-835. DOI: 10.1002/Qua.560440872 |
0.355 |
|
| 1992 |
Duan X, Scheiner S. Modeling of coupled proton transfers by analytic functions International Journal of Quantum Chemistry. 44: 109-124. DOI: 10.1002/Qua.560440713 |
0.36 |
|
| 1991 |
Scheiner S, Duan X. Effect of intermolecular orientation upon proton transfer within a polarizable medium. Biophysical Journal. 60: 874-83. PMID 1660318 DOI: 10.1016/S0006-3495(91)82121-X |
0.432 |
|
| 1991 |
Remko M, Scheiner S. Ab initio investigation of interactions between models of membrane-active compounds and polar groups of membranes: complexes involving amine, ether, amide, phosphate, and carboxylate. Journal of Pharmaceutical Sciences. 80: 328-32. PMID 1650822 DOI: 10.1002/Jps.2600800409 |
0.448 |
|
| 1991 |
Chal/asiński G, Szczȩśniak MM, Scheiner S. Abinitiostudy of the intermolecular potential of Ar–H2O The Journal of Chemical Physics. 94: 2807-2816. DOI: 10.1063/1.459857 |
0.332 |
|
| 1991 |
Bouteiller Y, Latajka Z, Ratajczak H, Scheiner S. Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes The Journal of Chemical Physics. 94: 2956-2960. DOI: 10.1063/1.459818 |
0.327 |
|
| 1991 |
Chal/asiński G, Szczȩśniak MM, Cieplak P, Scheiner S. Abinitiostudy of intermolecular potential of H2O trimer The Journal of Chemical Physics. 94: 2873-2883. DOI: 10.1063/1.459809 |
0.331 |
|
| 1991 |
Marudarajan V, Scheiner S. Deprotonation energy and charge redistribution in excited states of acetylene The Journal of Physical Chemistry. 95: 10280-10284. DOI: 10.1021/J100178A010 |
0.301 |
|
| 1991 |
Latajka Z, Scheiner S. Correlated proton transfer potentials. (HO-H-OH)− and (H2O-H-OH2)+ Journal of Molecular Structure: Theochem. 234: 373-385. DOI: 10.1016/0166-1280(91)89024-U |
0.41 |
|
| 1991 |
Latajka Z, Ratajczak H, Scheiner S, Barycki J. AM1 and ab initio studies of aminomethylphosphonic acid Journal of Molecular Structure: Theochem. 235: 417-422. DOI: 10.1016/0166-1280(91)85115-N |
0.314 |
|
| 1991 |
Latajka Z, Ratajczak H, Zeegers-Huyskens T, Scheiner S. Ab initio studies of hydrogen-bonded complexes between uracil and HCl Journal of Molecular Structure: Theochem. 235: 409-415. DOI: 10.1016/0166-1280(91)85114-M |
0.541 |
|
| 1991 |
Marudarajan V, Scheiner S. Deprotonation energy of ground and excited states of HCN Chemical Physics Letters. 186: 356-362. DOI: 10.1016/0009-2614(91)90191-B |
0.344 |
|
| 1991 |
Scheiner S, Yu WO. Effect of proton transfer on neighboring hydrogen-bond strength International Journal of Quantum Chemistry. 40: 37-48. DOI: 10.1002/Qua.560400709 |
0.517 |
|
| 1990 |
Szczȩśniak MM, Chal/asiński G, Cybulski SM, Scheiner S. Intermolecular potential of the methane dimer and trimer The Journal of Chemical Physics. 93: 4243-4253. DOI: 10.1063/1.458757 |
0.415 |
|
| 1990 |
Cybulski S, Scheiner S. Factors contributing to distortion energies in bent hydrogen bonds. 2. Imine, carbonyl, carboxyl, and carboxylate groups The Journal of Physical Chemistry. 94: 6106-6116. DOI: 10.1021/J100378A086 |
0.49 |
|
| 1990 |
Szczesniak MM, Brenstein RJ, Cybulski SM, Scheiner S. Potential energy surface for dispersion interaction in water dimer and hydrogen fluoride dimer The Journal of Physical Chemistry. 94: 1781-1788. DOI: 10.1021/J100368A015 |
0.408 |
|
| 1990 |
Latajka Z, Scheiner S. Structure, energetics, and vibrational spectrum of ammonia...water The Journal of Physical Chemistry. 94: 217-221. DOI: 10.1021/J100364A035 |
0.311 |
|
| 1990 |
Remko M, Scheiner S. Ab initio investigations of the hydrolysis of the carbamate bond Journal of Molecular Structure: Theochem. 204: 331-335. DOI: 10.1016/0166-1280(90)85084-Z |
0.456 |
|
| 1990 |
Cybulski SM, Scheiner S. Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3 Chemical Physics Letters. 166: 57-64. DOI: 10.1016/0009-2614(90)87050-2 |
0.358 |
|
| 1990 |
Latajka Z, Scheiner S. Correlation between interaction energy and shift of the carbonyl stretching frequency Chemical Physics Letters. 174: 179-184. DOI: 10.1016/0009-2614(90)80103-K |
0.354 |
|
| 1989 |
Chal/asiński G, Cybulski SM, Szcze̢śniak MM, Scheiner S. Nonadditive effects in HF and HCl trimers The Journal of Chemical Physics. 91: 7048-7056. DOI: 10.1063/1.457322 |
0.338 |
|
| 1989 |
Chal/asiński G, Cybulski SM, Szczȩśniak MM, Scheiner S. Analysis of the potential energy surface of Ar–NH3 The Journal of Chemical Physics. 91: 7809-7817. DOI: 10.1063/1.457249 |
0.338 |
|
| 1989 |
Cybulski SM, Scheiner S. Hydrogen bonding and proton transfers involving the carboxylate group Journal of the American Chemical Society. 111: 23-31. DOI: 10.1021/Ja00183A004 |
0.493 |
|
| 1989 |
Cybulski SM, Scheiner S. Factors contributing to distortion energies of bent hydrogen bonds. Implications for proton-transfer potentials The Journal of Physical Chemistry. 93: 6565-6574. DOI: 10.1021/J100354A055 |
0.45 |
|
| 1989 |
Scheiner S. AB initio studies of the structure, energetics and vibrational spectra of hydrogen bonded systems Journal of Molecular Structure: Theochem. 202: 177-192. DOI: 10.1016/0166-1280(89)87015-0 |
0.526 |
|
| 1989 |
Scheiner S. Structure and energetics of weakly bound complexes: systems incorporating NH3 and PH3 Journal of Molecular Structure: Theochem. 200: 117-129. DOI: 10.1016/0166-1280(89)85048-1 |
0.434 |
|
| 1989 |
Latajka Z, Scheiner S. Dissection of basis set superposition error at SCF and correlated levels: HF dimer Journal of Molecular Structure: Theochem. 199: 9-22. DOI: 10.1016/0166-1280(89)80038-7 |
0.396 |
|
| 1989 |
Latajka Z, Scheiner S. The potential energy surface and equilibrium geometry of Ar··PH3 Journal of Molecular Structure. 198: 205-213. DOI: 10.1016/0022-2860(89)80039-0 |
0.376 |
|
| 1988 |
Remko M, Scheiner S. Ab initio investigation of interactions between models of local anesthetics and receptor: complexes involving amine, phosphate, amide, Na+, K+, Ca2+, and Cl-. Journal of Pharmaceutical Sciences. 77: 304-8. PMID 2837566 DOI: 10.1002/Jps.2600770404 |
0.421 |
|
| 1988 |
Szczęśniak MM, Scheiner S. Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+ Collection of Czechoslovak Chemical Communications. 53: 2214-2229. DOI: 10.1135/Cccc19882214 |
0.391 |
|
| 1988 |
Szczȩśniak MM, Kurnig IJ, Scheiner S. Vibrational frequencies and intensities of H‐bonded and Li‐bonded complexes. H3N⋅⋅HCl and H3N⋅⋅LiCl The Journal of Chemical Physics. 89: 3131-3138. DOI: 10.1063/1.454970 |
0.503 |
|
| 1988 |
Bouteiller Y, Mijoule C, Szczesniak MM, Scheiner S. Theoretical vibrational study of the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded complex The Journal of Chemical Physics. 88: 4861-4866. DOI: 10.1063/1.454697 |
0.336 |
|
| 1988 |
Meot-Ner M, Cybulski SM, Scheiner S, Liebman JF. Is cyanide significantly anisotropic? Comparison of cyanide vs chloride: clustering with hydrogen cyanide and condensed-phase thermochemistry The Journal of Physical Chemistry. 92: 2738-2745. DOI: 10.1021/J100321A009 |
0.321 |
|
| 1988 |
Szczȩśniak M, Scheiner S, Hobza P. Effects of electron correlation upon molecular interactions: Correction of the electrostatic interaction between DNA bases Journal of Molecular Structure: Theochem. 179: 177-184. DOI: 10.1016/0166-1280(88)80122-2 |
0.358 |
|
| 1988 |
Remko M, Scheiner S. The geometry and internal rotational barrier of carbamic acid and several derivatives Journal of Molecular Structure: Theochem. 180: 175-188. DOI: 10.1016/0166-1280(88)80088-5 |
0.388 |
|
| 1988 |
Remko M, Scheiner S. Ab initio investigation of hydrogen bonding by carbamates: Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether and methyl acetate Journal of Molecular Structure: Theochem. 181: 19-24. DOI: 10.1016/0166-1280(88)80026-5 |
0.477 |
|
| 1988 |
Scheiner S. Relationship between the angular characteristics of a hydrogen bond and the energetics of proton transfer occurring within Journal of Molecular Structure. 177: 79-91. DOI: 10.1016/0022-2860(88)80080-2 |
0.512 |
|
| 1988 |
Scheiner S, Das T. Effects of external ions upon proton transfer reactions: H-bonded systems containing HCOOH International Journal of Quantum Chemistry. 34: 137-147. DOI: 10.1002/Qua.560340713 |
0.456 |
|
| 1987 |
Latajka Z, Scheiner S. Structure, energetics, and vibrational spectrum of H2O–HCl The Journal of Chemical Physics. 87: 5928-5936. DOI: 10.1063/1.453516 |
0.465 |
|
| 1987 |
Latajka Z, Scheiner S. Primary and secondary basis set superposition error at the SCF and MP2 levels. H3N‐‐Li+ and H2O‐‐Li+ The Journal of Chemical Physics. 87: 1194-1204. DOI: 10.1063/1.453299 |
0.378 |
|
| 1987 |
Kurnig IJ, Szczȩśniak MM, Scheiner S. Vibrational frequencies and intensities of H‐bonded systems. 1:1 and 1:2 complexes of NH3 and PH3 with HF The Journal of Chemical Physics. 87: 2214-2224. DOI: 10.1063/1.453148 |
0.411 |
|
| 1987 |
Cybulski SM, Scheiner S. Hydrogen bonding and proton transfers involving triply bonded atoms. Acetylene and hydrocyanic acid Journal of the American Chemical Society. 109: 4199-4206. DOI: 10.1021/Ja00248A013 |
0.514 |
|
| 1987 |
Latajka Z, Scheiner S, Ratajczak H. The proton position in hydrogen halide-amine complexes. BrH-NH3 and BrH-NH2CH3 Chemical Physics Letters. 135: 367-372. DOI: 10.1016/0009-2614(87)85173-4 |
0.406 |
|
| 1987 |
Latajka Z, Scheiner S. Three-dimensional spatial characteristics of primary and secondary basis set superposition error Chemical Physics Letters. 140: 338-344. DOI: 10.1016/0009-2614(87)80743-1 |
0.389 |
|
| 1987 |
Kurnig IJ, Scheiner S. Ab Initio investigation of the structure of hydrogen halide-amine complexes in the gas phase and in a polarizable medium International Journal of Quantum Chemistry. 32: 47-56. DOI: 10.1002/Qua.560320809 |
0.398 |
|
| 1986 |
Scheiner S. Theoretical calculation of energetics of proton translocation through membranes. Methods in Enzymology. 127: 456-65. PMID 3016466 DOI: 10.1016/0076-6879(86)27035-4 |
0.34 |
|
| 1986 |
Szczȩśniak MM, Scheiner S. Correction of the basis set superposition error in SCF and MP2 interaction energies. The water dimer The Journal of Chemical Physics. 84: 6328-6335. DOI: 10.1063/1.450725 |
0.38 |
|
| 1986 |
Latajka Z, Scheiner S. The potential energy surface of (NH3)2 The Journal of Chemical Physics. 84: 341-347. DOI: 10.1063/1.450143 |
0.432 |
|
| 1986 |
Hillenbrand EA, Scheiner S. Analysis of the principles governing proton-transfer reactions. Carboxyl group Journal of the American Chemical Society. 108: 7178-7186. DOI: 10.1021/Ja00283A007 |
0.304 |
|
| 1986 |
Kurnig IJ, Szczesniak MM, Scheiner S. Ab initio study of structure and cooperativity in ammonia-hydrogen fluoride-hydrogen fluoride and phosphine-hydrogen fluoride-hydrogen fluoride The Journal of Physical Chemistry. 90: 4253-4258. DOI: 10.1021/J100409A007 |
0.446 |
|
| 1986 |
Scheiner S, Redfern P. Quantum mechanical test of Marcus theory. Effects of alkylation upon proton transfer The Journal of Physical Chemistry. 90: 2969-2974. DOI: 10.1021/J100404A036 |
0.322 |
|
| 1986 |
Szczȩśniak M, Latajka Z, Scheiner S. The contribution of dispersion to H-bonds between hydrides of first and second-row atoms Journal of Molecular Structure: Theochem. 135: 179-188. DOI: 10.1016/0166-1280(86)80057-4 |
0.563 |
|
| 1986 |
Szczesniak M, Scheiner S. Effect of secondary basis-set superposition error upon calculated vibrational intensities Chemical Physics Letters. 131: 230-236. DOI: 10.1016/0009-2614(86)80551-6 |
0.304 |
|
| 1986 |
Brenstein RJ, Scheiner S. The basis set dependence of structures and energies of various states of cyclodisiloxane International Journal of Quantum Chemistry. 29: 1191-1208. DOI: 10.1002/Qua.560290518 |
0.416 |
|
| 1986 |
Scheiner S, Redfern P, Hillenbrand EA. Factors influencing proton positions in biomolecules International Journal of Quantum Chemistry. 29: 817-827. DOI: 10.1002/Qua.560290420 |
0.5 |
|
| 1986 |
Latajka Z, Scheiner S. Energetics of proton transfer between carbon atoms (H3CH ? CH3)? International Journal of Quantum Chemistry. 29: 285-292. DOI: 10.1002/Qua.560290218 |
0.489 |
|
| 1986 |
HILLENBRAND EA, SCHEINER S. ChemInform Abstract: Analysis of the Principles Governing Proton-Transfer Reactions. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198613119 |
0.3 |
|
| 1985 |
Scheiner S, Hillenbrand EA. Modification of pK values caused by change in H-bond geometry. Proceedings of the National Academy of Sciences of the United States of America. 82: 2741-5. PMID 2986133 DOI: 10.1073/Pnas.82.9.2741 |
0.502 |
|
| 1985 |
Szczȩśniak MM, Scheiner S. Contribution of dispersion to the properties of H2S‐‐HF and H2S‐‐HCl The Journal of Chemical Physics. 83: 1778-1783. DOI: 10.1063/1.449366 |
0.381 |
|
| 1985 |
Latajka Z, Scheiner S. Influence of basis set on the calculated properties of (H3N–HCl) The Journal of Chemical Physics. 82: 4131-4134. DOI: 10.1063/1.448854 |
0.348 |
|
| 1985 |
Scheiner S, Bigham LD. Comparison of proton transfers in (S2H5)+ and (O2H5)+ The Journal of Chemical Physics. 82: 3316-3321. DOI: 10.1063/1.448230 |
0.517 |
|
| 1985 |
Hillenbrand EA, Scheiner S. Analysis of the principles governing proton-transfer reactions. Comparison of the imine and amine groups Journal of the American Chemical Society. 107: 7690-7696. DOI: 10.1021/Ja00311A077 |
0.36 |
|
| 1985 |
Scheiner S, Hillenbrand EA. Comparison between proton transfers involving carbonyl and hydroxyl oxygens The Journal of Physical Chemistry. 89: 3053-3060. DOI: 10.1021/J100260A021 |
0.361 |
|
| 1985 |
Szczesniak MM, Scheiner S. Effects of external ions on the dynamics of proton transfer across a hydrogen bond The Journal of Physical Chemistry. 89: 1835-1840. DOI: 10.1021/J100255A059 |
0.415 |
|
| 1985 |
Scheiner S, Redfern P, Szczesniak MM. Effects of external ions on the energetics of proton transfers across hydrogen bonds The Journal of Physical Chemistry. 89: 262-266. DOI: 10.1021/J100248A017 |
0.431 |
|
| 1985 |
Scheiner S. Theoretical studies of proton transfers Accounts of Chemical Research. 18: 174-180. DOI: 10.1021/Ar00114A003 |
0.329 |
|
| 1985 |
Latajka Z, Scheiner S. Role of polarization functions in cation binding. H3NLi+ and H2OLi+ Chemical Physics. 98: 59-70. DOI: 10.1016/0301-0104(85)80094-X |
0.38 |
|
| 1985 |
Redfern P, Scheiner S. Effects of alkylation upon the proton affinities of nitrogen and oxygen bases Journal of Computational Chemistry. 6: 168-172. DOI: 10.1002/Jcc.540060303 |
0.464 |
|
| 1984 |
Kolb VM, Scheiner S. New insights in the clastic binding hypothesis for opiate-receptor interactions II: Proton-transfer mechanism. Journal of Pharmaceutical Sciences. 73: 719-23. PMID 6330345 DOI: 10.1002/Jps.2600730604 |
0.387 |
|
| 1984 |
Kolb VM, Scheiner S. Angular dependence of the interaction energy between the N lone pair of amines and a proton: relevance to drug-receptor systems. Journal of Pharmaceutical Sciences. 73: 389-92. PMID 6325659 DOI: 10.1002/Jps.2600730325 |
0.393 |
|
| 1984 |
Latajka Z, Scheiner S. Ab initio comparison of H bonds and Li bonds. Complexes of LiF, LiCl, HF, and HCl with NH3 The Journal of Chemical Physics. 81: 4014-4017. DOI: 10.1063/1.448143 |
0.523 |
|
| 1984 |
Latajka Z, Scheiner S. Ab initio study of FH–PH3 and ClH–PH3 including the effects of electron correlation The Journal of Chemical Physics. 81: 2713-2716. DOI: 10.1063/1.447982 |
0.421 |
|
| 1984 |
Szcześniak MM, Scheiner S, Bouteiller Y. Theoretical study of H2O–HF and H2O–HCl: Comparison with experiment The Journal of Chemical Physics. 81: 5024-5030. DOI: 10.1063/1.447488 |
0.486 |
|
| 1984 |
Latajka Z, Scheiner S. Effects of basis set and electron correlation on the calculated properties of the ammonia dimer The Journal of Chemical Physics. 81: 407-409. DOI: 10.1063/1.447319 |
0.395 |
|
| 1984 |
Scheiner S. Proton transfers between first‐ and second‐row atoms: (H2OHSH2)+ and (H3NHSH2)+ The Journal of Chemical Physics. 80: 1982-1987. DOI: 10.1063/1.446961 |
0.487 |
|
| 1984 |
Szczȩśniak MM, Scheiner S. Studies of dispersion energy in hydrogen‐bonded systems. H2O–HOH, H2O–HF, H3N–HF, HF–HF The Journal of Chemical Physics. 80: 1535-1542. DOI: 10.1063/1.446903 |
0.349 |
|
| 1984 |
Hillenbrand EA, Scheiner S. Effects of molecular charge and methyl substitution on proton transfer between oxygen atoms Journal of the American Chemical Society. 106: 6266-6273. DOI: 10.1021/Ja00333A027 |
0.399 |
|
| 1984 |
Pawliszyn JB, Szczesniak MM, Scheiner S. Interactions between aromatic systems: dimers of benzene and s-tetrazine The Journal of Physical Chemistry. 88: 1726-1730. DOI: 10.1021/J150653A013 |
0.313 |
|
| 1984 |
Choudhury T, Scheiner S. Theoretical study of internal rotation in perfluorobutadiene Journal of Molecular Structure: Theochem. 109: 373-379. DOI: 10.1016/0166-1280(84)80021-4 |
0.494 |
|
| 1984 |
Latajka Z, Scheiner S. Improvement of polarized double-zeta basis sets for molecular interactions. Complexes of NH3, OH2, and FH with H+ and Li+ Chemical Physics Letters. 105: 435-439. DOI: 10.1016/0009-2614(84)80058-5 |
0.417 |
|
| 1983 |
Scheiner S. Role of d functions in ab initio calculation of the equilibrium structure of H2S–HF The Journal of Chemical Physics. 78: 599-600. DOI: 10.1063/1.444491 |
0.344 |
|
| 1983 |
Scheiner S, Harding LB. Molecular orbital study of proton transfer in (H3NHOH2)+ The Journal of Physical Chemistry. 87: 1145-1153. DOI: 10.1021/J100230A010 |
0.402 |
|
| 1983 |
Scheiner S. Energetics and electronic rearrangements of proton transfer in (H3NHOH2)+ International Journal of Quantum Chemistry. 23: 753-764. DOI: 10.1002/Qua.560230244 |
0.537 |
|
| 1983 |
Scheiner S, Szcz??l?niak MM, Bigham LD. Ab initio study of proton transfers including effects of electron correlation International Journal of Quantum Chemistry. 23: 739-751. DOI: 10.1002/Qua.560230243 |
0.521 |
|
| 1983 |
Scheiner S. Hydrogen bonding of the carbonyl groups of uridine nucleosides Biopolymers. 22: 731-745. DOI: 10.1002/Bip.360220212 |
0.542 |
|
| 1982 |
Szcześniak MM, Scheiner S. Mo/ller–Plesset treatment of electron correlation effects in (HOHOH)− The Journal of Chemical Physics. 77: 4586-4593. DOI: 10.1063/1.444410 |
0.403 |
|
| 1982 |
Scheiner S. Comparison of proton transfers in heterodimers and homodimers of NH3 and OH2 The Journal of Chemical Physics. 77: 4039-4050. DOI: 10.1063/1.444314 |
0.502 |
|
| 1982 |
Scheiner S. Proton transfers in hydrogen-bonded systems. 4. Cationic dimers of ammonia and OH2 The Journal of Physical Chemistry. 86: 376-382. DOI: 10.1021/J100392A019 |
0.504 |
|
| 1982 |
Scheiner S. Basis set dependence of protonation reactions of NH3, OH2, and SH2 Chemical Physics Letters. 93: 540-544. DOI: 10.1016/0009-2614(82)83724-X |
0.373 |
|
| 1981 |
Scheiner S. Quantum chemical studies of proton transport through biomembranes. Annals of the New York Academy of Sciences. 367: 493-509. PMID 6266321 DOI: 10.1111/J.1749-6632.1981.Tb50586.X |
0.497 |
|
| 1981 |
Scheiner S. Proton transfers in hydrogen‐bonded systems. VI. Electronic redistributions in (N2H7)+ and (O2H5)+ The Journal of Chemical Physics. 75: 5791-5801. DOI: 10.1063/1.442028 |
0.455 |
|
| 1981 |
Scheiner S, Harding LB. Proton transfers in hydrogen-bonded systems. 2. Electron correlation effects in diamminehydrogen(1+) Journal of the American Chemical Society. 103: 2169-2173. DOI: 10.1021/Ja00399A005 |
0.444 |
|
| 1981 |
Scheiner S. Proton transfers in hydrogen-bonded systems. Cationic oligomers of water Journal of the American Chemical Society. 103: 315-320. DOI: 10.1021/Ja00392A012 |
0.474 |
|
| 1981 |
Scheiner S, Harding LB. Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2)+ Chemical Physics Letters. 79: 39-42. DOI: 10.1016/0009-2614(81)85283-9 |
0.502 |
|
| 1981 |
Scheiner S. Proton transfers in hydrogen-bonded systems V. Analysis of electronic redistributions in (N2H7)+ International Journal of Quantum Chemistry. 20: 221-229. DOI: 10.1002/Qua.560200719 |
0.486 |
|
| 1981 |
SCHEINER S, HARDING LB. ChemInform Abstract: PROTON TRANSFERS IN HYDROGEN-BONDED SYSTEMS. 2. ELECTRON CORRELATION EFFECTS IN DIAMMINEHYDROGEN(1+) Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198131001 |
0.483 |
|
| 1981 |
SCHEINER S. ChemInform Abstract: PROTON TRANSFERS IN HYDROGEN-BONDED SYSTEMS. CATIONIC OLIGOMERS OF WATER Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198116002 |
0.475 |
|
| 1980 |
Scheiner S, Kolb VM. Influence of intramolecular hydrogen bonding on the electronic structure of oxymorphone. Proceedings of the National Academy of Sciences of the United States of America. 77: 5602-5. PMID 16592884 DOI: 10.1073/Pnas.77.10.5602 |
0.516 |
|
| 1980 |
Scheiner S. Molecular orbital treatments of hydrogen bonded systems. 2. Dimers of water and HCN Theoretica Chimica Acta. 57: 71-80. DOI: 10.1007/Bf00547998 |
0.467 |
|
| 1979 |
Scheiner S, Kern CW. Molecular orbital investigation of multiply hydrogen bonded systems. Formic acid dimer and DNA base pairs Journal of the American Chemical Society. 101: 4081-4085. DOI: 10.1021/Ja00509A012 |
0.444 |
|
| 1979 |
SCHEINER S, KERN CW. ChemInform Abstract: MOLECULAR ORBITAL INVESTIGATION OF MULTIPLY HYDROGEN BONDED SYSTEMS. FORMIC ACID DIMER AND DNA BASE PAIRS Chemischer Informationsdienst. 10. DOI: 10.1002/Chin.197944135 |
0.446 |
|
| 1978 |
Scheiner S, Kern CW. Energies of polypeptides: theoretical conformational study of polyglycine using quantum mechanical partitioning. Proceedings of the National Academy of Sciences of the United States of America. 75: 2071-5. PMID 276853 DOI: 10.1073/Pnas.75.5.2071 |
0.319 |
|
| 1978 |
Scheiner S, Kern C. Theoretical study of proton transfers between base pairs of DNA Chemical Physics Letters. 57: 331-333. DOI: 10.1016/0009-2614(78)85519-5 |
0.351 |
|
| 1978 |
Scheiner S, Kern CW. Theoretical Studies Of Environmental Effects On Protein Conformation. 1. Flexibility Of The Peptide Bond Cheminform. 9. DOI: 10.1002/Chin.197803079 |
0.364 |
|
| 1977 |
Scheiner S, Kern CW. Theoretical studies of environmental effects on protein conformation. 1. Flexibility of the peptide bond. Journal of the American Chemical Society. 99: 7042-50. PMID 903535 DOI: 10.1021/Ja00463A045 |
0.364 |
|
| 1976 |
Scheiner S, Lipscomb WN. Molecular orbital studies of enzyme activity: catalytic mechanism of serine proteinases. Proceedings of the National Academy of Sciences of the United States of America. 73: 432-6. PMID 1061145 DOI: 10.1073/Pnas.73.2.432 |
0.326 |
|
| 1975 |
Scheiner S, Kleier DA, Lipscomb WN. Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases. Proceedings of the National Academy of Sciences of the United States of America. 72: 2606-10. PMID 1058476 DOI: 10.1073/Pnas.72.7.2606 |
0.372 |
|
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