| Year |
Citation |
Score |
| 2023 |
Parimi A, Mosher E, Schreckenbach G. Periodic trends in trivalent actinide halides, phosphates, and arsenates. Dalton Transactions (Cambridge, England : 2003). 52: 18035-18044. PMID 37987618 DOI: 10.1039/d2dt02725a |
0.308 |
|
| 2023 |
Jennifer G A, Gao Y, Schreckenbach G, Varathan E. Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands. Inorganic Chemistry. PMID 37104857 DOI: 10.1021/acs.inorgchem.3c00022 |
0.375 |
|
| 2023 |
Gao Y, Jennifer G A, Varathan E, Schreckenbach G. Understanding the Coordination Chemistry of Am/Cm in the DOTA Cavity: Insights from Energetics and Electronic Structure Theory. Inorganic Chemistry. 62: 3229-3237. PMID 36748113 DOI: 10.1021/acs.inorgchem.2c04235 |
0.415 |
|
| 2022 |
Jennifer G A, Gao Y, Schreckenbach G, Varathan E. Chemical bonding in actinyl(V/VI) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigation. Dalton Transactions (Cambridge, England : 2003). PMID 35703365 DOI: 10.1039/d2dt01142e |
0.394 |
|
| 2022 |
Tomeček J, Li C, Schreckenbach G. Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands. Journal of Computational Chemistry. PMID 35668552 DOI: 10.1002/jcc.26929 |
0.342 |
|
| 2021 |
Gao Y, Grover P, Schreckenbach G. Stabilization of hydrated Ac cation: the role of superatom states in actinium-water bonding. Chemical Science. 12: 2655-2666. PMID 34164034 DOI: 10.1039/d0sc02342f |
0.362 |
|
| 2021 |
Gao Y, Varathan E, Grover P, Schreckenbach G. Computational Characterization of Ac-DOTA Complexes in Aqueous Solution. Inorganic Chemistry. PMID 33909433 DOI: 10.1021/acs.inorgchem.1c00254 |
0.361 |
|
| 2021 |
Varathan E, Gao Y, Schreckenbach G. Computational Study of Actinyl Ion Complexation with Dipyriamethyrin Macrocyclic Ligands. The Journal of Physical Chemistry. A. PMID 33476158 DOI: 10.1021/acs.jpca.0c08760 |
0.419 |
|
| 2020 |
Jian J, Varathan E, Cheisson T, Jian T, Lukens WW, Davis RL, Schelter EJ, Schreckenbach G, Gibson JK. Proton affinities of pertechnetate (TcO) and perrhenate (ReO). Physical Chemistry Chemical Physics : Pccp. PMID 32452480 DOI: 10.1039/D0Cp01721C |
0.407 |
|
| 2020 |
Grover P, Ferch L, Schreckenbach G. Adsorption of Actinide (U-Pu) Complexes on the Silicene and Germanene Surface - a Theoretical Study. The Journal of Physical Chemistry. A. PMID 32013429 DOI: 10.1021/Acs.Jpca.9B10888 |
0.465 |
|
| 2020 |
Jayasundara WJMJSR, Schreckenbach G. Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers Journal of Physical Chemistry C. 124: 17528-17537. DOI: 10.1021/Acs.Jpcc.0C05109 |
0.306 |
|
| 2019 |
Zegke M, Zhang X, Pidchenko I, Hlina JA, Lord RM, Purkis J, Nichol GS, Magnani N, Schreckenbach G, Vitova T, Love JB, Arnold PL. Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study. Chemical Science. 10: 9740-9751. PMID 32055343 DOI: 10.1039/C8Sc05717F |
0.489 |
|
| 2019 |
Asaduzzaman A, Riccardi D, Afaneh AT, Cooper SJ, Smith JC, Wang F, Parks JM, Schreckenbach G. Environmental Mercury Chemistry - In Silico. Accounts of Chemical Research. PMID 30689347 DOI: 10.1021/Acs.Accounts.8B00454 |
0.362 |
|
| 2019 |
Tian J, Zheng M, Li L, Schreckenbach G, Guo Y, Pan Q. Theoretical investigation of U(i) arene complexes: is the elusive monovalent oxidation state accessible? New Journal of Chemistry. 43: 1469-1477. DOI: 10.1039/C8Nj04722G |
0.356 |
|
| 2018 |
Yao H, Ke H, Zhang X, Pan SJ, Li MS, Yang LP, Schreckenbach G, Jiang W. Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding. Journal of the American Chemical Society. PMID 30244569 DOI: 10.1021/Jacs.8B09157 |
0.335 |
|
| 2018 |
Zhao HB, Zheng M, Schreckenbach G, Pan QJ. Could new U(ii) complexes be accessible via tuning hybrid heterocalix[4]arene? A theoretical study of redox and structural properties. Dalton Transactions (Cambridge, England : 2003). PMID 29372914 DOI: 10.1039/c7dt04557c |
0.322 |
|
| 2018 |
Match C, Perkins J, Schreckenbach G. Simple computational screening of potential singlet fission molecules Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2290-4 |
0.341 |
|
| 2017 |
Zhao HB, Zheng M, Schreckenbach G, Pan QJ. Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT Investigation. Inorganic Chemistry. PMID 28195715 DOI: 10.1021/Acs.Inorgchem.6B02927 |
0.463 |
|
| 2017 |
Kumar S, Kour G, Schreckenbach G, Andotra S, Hundal G, Sharma V, Jaglan S, Pandey SK. 3,4–Dimethyl diphenyldithiophosphate of mononuclear cobalt(II) with N-donor ligands: Synthesis, structural characterization, DFT and antibacterial studies Journal of Molecular Structure. 1141: 23-30. DOI: 10.1016/J.Molstruc.2017.03.085 |
0.445 |
|
| 2016 |
Kaloni TP, Schreckenbach G, Freund MS. Band gap modulation in polythiophene and polypyrrole-based systems. Scientific Reports. 6: 36554. PMID 27827393 DOI: 10.1038/Srep36554 |
0.354 |
|
| 2016 |
Arnold PL, Dutkiewicz MS, Zegke M, Walter O, Apostolidis C, Hollis E, Pécharman AF, Magnani N, Griveau JC, Colineau E, Caciuffo R, Zhang X, Schreckenbach G, Love JB. Subtle Interactions and Electron Transfer between U(III) , Np(III) , or Pu(III) and Uranyl Mediated by the Oxo Group. Angewandte Chemie (International Ed. in English). PMID 27628291 DOI: 10.1002/Anie.201607022 |
0.434 |
|
| 2016 |
Bao Z, Zhao HB, Qu N, Schreckenbach G, Pan QJ. Theoretical investigation of low-valent uranium and transuranium complexes of a flexible small-cavity macrocycle: structural, formation reaction and redox properties. Dalton Transactions (Cambridge, England : 2003). PMID 27426953 DOI: 10.1039/C6Dt01930G |
0.486 |
|
| 2016 |
Zheng XJ, Bell NL, Stevens CJ, Zhong YX, Schreckenbach G, Arnold PL, Love JB, Pan QJ. Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle. Dalton Transactions (Cambridge, England : 2003). PMID 27373562 DOI: 10.1039/C6Dt01625A |
0.508 |
|
| 2016 |
Modarresi M, Kuang WB, Kaloni TP, Roknabadi MR, Schreckenbach G. Topological phase in oxidized zigzag stanene nanoribbons Aip Advances. 6. DOI: 10.1063/1.4963643 |
0.357 |
|
| 2016 |
Amin B, Kaloni TP, Schreckenbach G, Freund MS. Materials properties of out-of-plane heterostructures of MoS2-WSe2 and WS2-MoSe2 Applied Physics Letters. 108. DOI: 10.1063/1.4941755 |
0.305 |
|
| 2016 |
Qu N, Zhong YX, Schreckenbach G, Pan QJ. A computational investigation of polypyrrolic macrocyclic actinyl complexes: effects of explicit solvent coordination on structure, vibrational spectra and redox property Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1959-9 |
0.506 |
|
| 2015 |
Afaneh AT, Schreckenbach G. Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine-Based Mercury Sensor. The Journal of Physical Chemistry. A. 119: 8106-16. PMID 26052824 DOI: 10.1021/Acs.Jpca.5B04691 |
0.3 |
|
| 2015 |
Yao J, Zheng XJ, Pan QJ, Schreckenbach G. Highly valence-diversified binuclear uranium complexes of a schiff-base polypyrrolic macrocycle: prediction of unusual structures, electronic properties, and formation reactions. Inorganic Chemistry. 54: 5438-49. PMID 25955709 DOI: 10.1021/Acs.Inorgchem.5B00483 |
0.499 |
|
| 2015 |
Kaloni TP, Modarresi M, Tahir M, Roknabadi MR, Schreckenbach G, Freund MS. Electrically engineered band gap in two-dimensional GE, SN, and PB: A first-principles and tight-binding approach Journal of Physical Chemistry C. 119: 11896-11902. DOI: 10.1021/Jp512993Y |
0.326 |
|
| 2015 |
Kaloni TP, Schreckenbach G, Freund MS. Structural and electronic properties of pristine and doped polythiophene: Periodic versus molecular calculations Journal of Physical Chemistry C. 119: 3979-3989. DOI: 10.1021/Jp511396N |
0.404 |
|
| 2015 |
Asaduzzaman AM, Wasylenko D, Berlinguette CP, Schreckenbach G. Substitution effects on the water oxidation of ruthenium catalysts: A quantum-chemical look Journal of Physical Chemistry C. 119: 242-250. DOI: 10.1021/Jp5075847 |
0.311 |
|
| 2015 |
Su DM, Zheng XJ, Schreckenbach G, Pan QJ. Highly Diverse Bonding between Two U3+ Ions When Ligated by a Flexible Polypyrrolic Macrocycle Organometallics. 34: 5225-5232. DOI: 10.1021/Acs.Organomet.5B00649 |
0.468 |
|
| 2014 |
Afaneh AT, Schreckenbach G, Wang F. Theoretical study of the formation of mercury (Hg2+) complexes in solution using an explicit solvation shell in implicit solvent calculations. The Journal of Physical Chemistry. B. 118: 11271-83. PMID 25076413 DOI: 10.1021/Jp5045089 |
0.478 |
|
| 2014 |
Lucena AF, Odoh SO, Zhao J, Marçalo J, Schreckenbach G, Gibson JK. Oxo-exchange of gas-phase uranyl, neptunyl, and plutonyl with water and methanol. Inorganic Chemistry. 53: 2163-70. PMID 24484174 DOI: 10.1021/Ic402824K |
0.677 |
|
| 2014 |
Kaloni TP, Schreckenbach G, Freund MS. Large enhancement and tunable band gap in silicene by small organic molecule adsorption Journal of Physical Chemistry C. 118: 23361-23367. DOI: 10.1021/Jp505814V |
0.363 |
|
| 2014 |
Afaneh AT, Schreckenbach G. Conformation/tautomerization effect on the pKa values of lumazine and 6-thienyllumazine Journal of Physical Organic Chemistry. 27: 690-700. DOI: 10.1002/Poc.3320 |
0.363 |
|
| 2013 |
Odoh SO, Govind N, Schreckenbach G, de Jong WA. Cation-cation interactions in [(UO2)2(OH)n](4-n) complexes. Inorganic Chemistry. 52: 11269-79. PMID 24024761 DOI: 10.1021/Ic4015338 |
0.722 |
|
| 2013 |
Guo YR, Wu Q, Odoh SO, Schreckenbach G, Pan QJ. Theoretical study of structural, spectroscopic and reaction properties of trans-bis(imido) uranium(VI) complexes. Inorganic Chemistry. 52: 9143-52. PMID 23834342 DOI: 10.1021/Ic401440W |
0.727 |
|
| 2013 |
Odoh SO, Schreckenbach G. DFT study of uranyl peroxo complexes with H2O, F-, OH-, CO3(2-), and NO3(-). Inorganic Chemistry. 52: 5590-602. PMID 23573914 DOI: 10.1021/Ic400652B |
0.731 |
|
| 2013 |
Arnold PL, Hollis E, Nichol GS, Love JB, Griveau JC, Caciuffo R, Magnani N, Maron L, Castro L, Yahia A, Odoh SO, Schreckenbach G. Oxo-functionalization and reduction of the uranyl ion through lanthanide-element bond homolysis: synthetic, structural, and bonding analysis of a series of singly reduced uranyl-rare earth 5f1-4f(n) complexes. Journal of the American Chemical Society. 135: 3841-54. PMID 23451865 DOI: 10.1021/Ja308993G |
0.727 |
|
| 2013 |
Odoh SO, Schreckenbach G. DFT study of oxo-functionalized pentavalent dioxouranium complexes: structure, bonding, ligand exchange, dimerization, and U(V)/U(IV) reduction of OUOH and OUOSiH3 complexes. Inorganic Chemistry. 52: 245-57. PMID 23244631 DOI: 10.1021/Ic301762G |
0.743 |
|
| 2013 |
Teklebrhan RB, Owens NW, Xidos JD, Schreckenbach G, Wetmore SD, Schweizer F. Conformational preference of fused carbohydrate-templated proline analogues--a computational study. The Journal of Physical Chemistry. B. 117: 199-205. PMID 23227822 DOI: 10.1021/Jp310690C |
0.357 |
|
| 2013 |
Duhovi? S, Oria JV, Odoh SO, Schreckenbach G, Batista ER, Diaconescu PL. Investigation of the electronic structure of mono(1,1′- diamidoferrocene) uranium(IV) complexes Organometallics. 32: 6012-6021. DOI: 10.1021/Om400521K |
0.71 |
|
| 2012 |
Pan QJ, Odoh SO, Schreckenbach G, Arnold PL, Love JB. Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes. Dalton Transactions (Cambridge, England : 2003). 41: 8878-85. PMID 22714056 DOI: 10.1039/C2Dt31055D |
0.702 |
|
| 2012 |
Arnold PL, Jones GM, Pan QJ, Schreckenbach G, Love JB. Co-linear, double-uranyl coordination by an expanded Schiff-base polypyrrole macrocycle. Dalton Transactions (Cambridge, England : 2003). 41: 6595-7. PMID 22543562 DOI: 10.1039/C2Dt30658A |
0.342 |
|
| 2012 |
Odoh SO, Pan QJ, Shamov GA, Wang F, Fayek M, Schreckenbach G. Theoretical study of the reduction of uranium(VI) aquo complexes on titania particles and by alcohols. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7117-27. PMID 22517439 DOI: 10.1002/Chem.201101197 |
0.72 |
|
| 2012 |
Arnold PL, Jones GM, Odoh SO, Schreckenbach G, Magnani N, Love JB. Strongly coupled binuclear uranium-oxo complexes from uranyl oxo rearrangement and reductive silylation. Nature Chemistry. 4: 221-7. PMID 22354437 DOI: 10.1038/Nchem.1270 |
0.701 |
|
| 2012 |
Pan QJ, Odoh SO, Asaduzzaman AM, Schreckenbach G. Adsorption of uranyl species onto the rutile (110) surface: a periodic DFT study. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 1458-66. PMID 22213421 DOI: 10.1002/Chem.201101320 |
0.688 |
|
| 2012 |
Afaneh AT, Schreckenbach G, Wang F. Density functional study of substituted (-SH, -S, -OH, -Cl) hydrated ions of Hg 2+ Theoretical Chemistry Accounts. 131: 1-17. DOI: 10.1007/S00214-012-1174-2 |
0.455 |
|
| 2011 |
Odoh SO, Schreckenbach G. Theoretical study of the structural properties of plutonium(IV) and (VI) complexes. The Journal of Physical Chemistry. A. 115: 14110-9. PMID 22040181 DOI: 10.1021/Jp207556B |
0.748 |
|
| 2011 |
Asaduzzaman AM, Schreckenbach G. Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell. Physical Chemistry Chemical Physics : Pccp. 13: 15148-57. PMID 21773632 DOI: 10.1039/C1Cp21168D |
0.364 |
|
| 2011 |
Pan QJ, Schreckenbach G, Arnold PL, Love JB. Theoretical predictions of cofacial bis(actinyl) complexes of a stretched Schiff-base calixpyrrole ligand. Chemical Communications (Cambridge, England). 47: 5720-2. PMID 21487592 DOI: 10.1039/C1Cc10979K |
0.431 |
|
| 2011 |
Asaduzzaman AM, Schreckenbach G. Chalcogenophilicity of mercury. Inorganic Chemistry. 50: 3791-8. PMID 21405027 DOI: 10.1021/Ic200199B |
0.393 |
|
| 2011 |
Odoh SO, Walker SM, Meier M, Stetefeld J, Schreckenbach G. QM and QM/MM studies of uranyl fluorides in the gas and aqueous phases and in the hydrophobic cavities of tetrabrachion. Inorganic Chemistry. 50: 3141-52. PMID 21391587 DOI: 10.1021/Ic2001706 |
0.709 |
|
| 2011 |
Greer BJ, Michaelis VK, Katz MJ, Leznoff DB, Schreckenbach G, Kroeker S. Characterising lone-pair activity of lead(II) by 207Pb solid-state NMR spectroscopy: coordination polymers of [N(CN)2]- and [Au(CN)2]- with terpyridine ancillary ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 3609-18. PMID 21344520 DOI: 10.1002/Chem.201002913 |
0.412 |
|
| 2011 |
Asaduzzaman AM, Schreckenbach G. Degradation mechanism of methyl mercury selenoamino acid complexes: a computational study. Inorganic Chemistry. 50: 2366-72. PMID 21329340 DOI: 10.1021/Ic1021406 |
0.335 |
|
| 2011 |
Asaduzzaman AM, Schreckenbach G. Computational studies of the interactions of I- and I3- with TiO2 clusters: Implications for dye-sensitized solar cells Theoretical Chemistry Accounts. 129: 199-208. DOI: 10.1007/S00214-011-0920-1 |
0.315 |
|
| 2011 |
Greer BJ, Michaelis VK, Katz MJ, Leznoff DB, Schreckenbach G, Kroeker S. Cover Picture: Characterising Lone‐Pair Activity of Lead(II) by
207
Pb Solid‐State NMR Spectroscopy: Coordination Polymers of [N(CN)
2
]
−
and [Au(CN)
2
]
−
with Terpyridine Ancillary Ligands (Chem. Eur. J. 13/2011) Chemistry – a European Journal. 17: 3525-3525. DOI: 10.1002/Chem.201190060 |
0.301 |
|
| 2010 |
Shamov GA, Budzelaar PH, Schreckenbach G. Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions. Journal of Chemical Theory and Computation. 6: 477-90. PMID 26617303 DOI: 10.1021/Ct9005135 |
0.351 |
|
| 2010 |
Shamov GA, Schreckenbach G, Budzelaar PH. Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle-Salvetti Correlation Density Functionals. Journal of Chemical Theory and Computation. 6: 3442-55. PMID 26617096 DOI: 10.1021/Ct100389D |
0.315 |
|
| 2010 |
Asaduzzaman AM, Schreckenbach G. Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. 12: 14609-18. PMID 20938519 DOI: 10.1039/C0Cp01304H |
0.318 |
|
| 2010 |
Teklebrhan RB, Zhang K, Schreckenbach G, Schweizer F, Wetmore SD. Intramolecular hydrogen bond-controlled prolyl amide isomerization in glucosyl 3(S)-hydroxy-5-hydroxymethylproline hybrids: a computational study. The Journal of Physical Chemistry. B. 114: 11594-602. PMID 20707355 DOI: 10.1021/Jp1006186 |
0.353 |
|
| 2010 |
Pan QJ, Schreckenbach G. Binuclear hexa- and pentavalent uranium complexes with a polypyrrolic ligand: a density functional study of water- and hydronium-induced reactions. Inorganic Chemistry. 49: 6509-17. PMID 20557108 DOI: 10.1021/Ic100245A |
0.473 |
|
| 2010 |
Bühl M, Schreckenbach G. Oxygen exchange in uranyl hydroxide via two "nonclassical" ions. Inorganic Chemistry. 49: 3821-7. PMID 20334349 DOI: 10.1021/Ic902508Z |
0.411 |
|
| 2010 |
Pan QJ, Shamov GA, Schreckenbach G. Binuclear uranium(VI) complexes with a "pacman" expanded porphyrin: computational evidence for highly unusual bis-actinyl structures. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 2282-90. PMID 20066688 DOI: 10.1002/Chem.200902014 |
0.451 |
|
| 2010 |
Asaduzzaman AM, Khan MA, Schreckenbach G, Wang F. Computational studies of structural, electronic, spectroscopic, and thermodynamic properties of methylmercury-amino acid complexes and their Se analogues. Inorganic Chemistry. 49: 870-8. PMID 20043657 DOI: 10.1021/Ic900827M |
0.413 |
|
| 2010 |
Odoh SO, Schreckenbach G. Performance of relativistic effective core potentials in DFT calculations on actinide compounds. The Journal of Physical Chemistry. A. 114: 1957-63. PMID 20039716 DOI: 10.1021/Jp909576W |
0.703 |
|
| 2010 |
Schreckenbach G, Shamov GA. Theoretical actinide molecular science. Accounts of Chemical Research. 43: 19-29. PMID 19719099 DOI: 10.1021/Ar800271R |
0.501 |
|
| 2010 |
Asaduzzaman AM, Schreckenbach G. Adsorption of Na and Hg on the ice(Ih) surface: A density-functional study Journal of Physical Chemistry C. 114: 2941-2946. DOI: 10.1021/Jp9073202 |
0.317 |
|
| 2010 |
Hu CH, Asaduzzaman AM, Schreckenbach G. Computational studies of the interaction between ruthenium dyes and X - and X-2, X = Br, I, At. implications for dye-sensitized solar cells Journal of Physical Chemistry C. 114: 15165-15173. DOI: 10.1021/Jp100572F |
0.312 |
|
| 2009 |
Khan MA, Asaduzzaman AM, Schreckenbach G, Wang F. Synthesis, characterization and structures of methylmercury complexes with selenoamino acids. Dalton Transactions (Cambridge, England : 2003). 5766-72. PMID 20449091 DOI: 10.1039/B903863A |
0.456 |
|
| 2009 |
Bühl M, Schreckenbach G, Sieffert N, Wipff G. Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study. Inorganic Chemistry. 48: 9977-9. PMID 19780567 DOI: 10.1021/Ic901298Q |
0.411 |
|
| 2009 |
Zhang K, Teklebrhan RB, Schreckenbach G, Wetmore S, Schweizer F. Intramolecular hydrogen bond-controlled prolyl amide isomerization in glucosyl 3'(S)-hydroxy-5'-hydroxymethylproline hybrids: influence of a C-5'-hydroxymethyl substituent on the thermodynamics and kinetics of prolyl amide cis/trans isomerization. The Journal of Organic Chemistry. 74: 3735-43. PMID 19354261 DOI: 10.1021/Jo9003458 |
0.334 |
|
| 2009 |
Wren JEC, Schreckenbach G. Neptunium(VII) in high-ionic-strength alkaline solutions-[NpO 2(OH)4]1- or [NpO4(OH) 2]3-? Canadian Journal of Chemistry. 87: 1436-1443. DOI: 10.1139/V09-097 |
0.373 |
|
| 2009 |
Asaduzzaman AM, Schreckenbach G. Computational study of the ground state properties of iodine and polyiodide ions Theoretical Chemistry Accounts. 122: 119-125. DOI: 10.1007/S00214-008-0491-Y |
0.412 |
|
| 2008 |
Berard JJ, Schreckenbach G, Arnold PL, Patel D, Love JB. Computational density functional study of polypyrrolic macrocycles: analysis of actinyl-oxo to 3d transition metal bonding. Inorganic Chemistry. 47: 11583-92. PMID 19006299 DOI: 10.1021/Ic8010772 |
0.376 |
|
| 2008 |
Shamov GA, Schreckenbach G. Theoretical study of the oxygen exchange in uranyl hydroxide. An old riddle solved? Journal of the American Chemical Society. 130: 13735-44. PMID 18808120 DOI: 10.1021/Ja804742F |
0.42 |
|
| 2008 |
Katz MJ, Michaelis VK, Aguiar PM, Yson R, Lu H, Kaluarachchi H, Batchelor RJ, Schreckenbach G, Kroeker S, Patterson HH, Leznoff DB. Structural and spectroscopic impact of tuning the stereochemical activity of the lone pair in lead(II) cyanoaurate coordination polymers via ancillary ligands. Inorganic Chemistry. 47: 6353-63. PMID 18507457 DOI: 10.1021/Ic800425F |
0.4 |
|
| 2008 |
Shamov GA, Schreckenbach G, Martin RL, Hay PJ. Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: a relativistic density functional study. Inorganic Chemistry. 47: 1465-75. PMID 18225857 DOI: 10.1021/Ic7015403 |
0.533 |
|
| 2008 |
Shamov GA, Schreckenbach G. The role of peripheral alkyl substituents: a theoretical study of substituted and unsubstituted uranyl isoamethyrin complexes. Inorganic Chemistry. 47: 805-11. PMID 18181613 DOI: 10.1021/Ic701192T |
0.479 |
|
| 2007 |
Berard JJ, Shamov GA, Schreckenbach G. A density functional study of the various forms of UN4O12 containing uranyl nitrate. The Journal of Physical Chemistry. A. 111: 10789-803. PMID 17915837 DOI: 10.1021/Jp073688B |
0.311 |
|
| 2007 |
Popenova S, Mawhinney RC, Schreckenbach G. Density functional study of lithium hexamethyldisilazide (LiHMDS) complexes: effects of solvation and aggregation. Inorganic Chemistry. 46: 3856-64. PMID 17432844 DOI: 10.1021/Ic061599S |
0.359 |
|
| 2007 |
Shamov GA, Schreckenbach G, Vo TN. A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI). Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 4932-47. PMID 17373000 DOI: 10.1002/Chem.200601244 |
0.484 |
|
| 2006 |
Shamov GA, Schreckenbach G. Relativistic density functional theory study of dioxoactinide(VI) and -(V) complexation with alaskaphyrin and related Schiff-base macrocyclic ligands. The Journal of Physical Chemistry. A. 110: 9486-99. PMID 16869700 DOI: 10.1021/Jp063060L |
0.515 |
|
| 2005 |
Shamov GA, Schreckenbach G. Density functional studies of actinyl aquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method. The Journal of Physical Chemistry. A. 109: 10961-74. PMID 16331940 DOI: 10.1021/Jp053522F |
0.463 |
|
| 2005 |
Schreckenbach G. Density functional calculations of 19F and 235U NMR chemical shifts in uranium (VI) chloride fluorides UF6-nCl n: Influence of the relativistic approximation and role of the exchange-correlation functional International Journal of Quantum Chemistry. 101: 372-380. DOI: 10.1002/Qua.20350 |
0.41 |
|
| 2002 |
Schreckenbach G. NMR shielding calculations across the periodic table: diamagnetic uranium compounds. 2. Ligand and metal NMR. Inorganic Chemistry. 41: 6560-72. PMID 12470051 DOI: 10.1021/Ic020370J |
0.424 |
|
| 2002 |
Schreckenbach G. On the relation between a common gauge origin formulation and the GIAO formulation of the NMR shielding tensor Theoretical Chemistry Accounts. 108: 246-253. DOI: 10.1007/S00214-002-0379-1 |
0.313 |
|
| 2000 |
Schreckenbach G, Wolff SK, Ziegler T. NMR Shielding Calculations across the Periodic Table: Diamagnetic Uranium Compounds. 1. Methods and Issues The Journal of Physical Chemistry A. 104: 8244-8255. DOI: 10.1021/Jp001143A |
0.354 |
|
| 2000 |
Hay PJ, Martin RL, Schreckenbach G. Theoretical studies of the properties and solution chemistry of AnO22+ and AnO2+ aquo complexes for An = U, Np, and Pu Journal of Physical Chemistry A. 104: 6259-6270. DOI: 10.1021/Jp000519H |
0.458 |
|
| 2000 |
Schreckenbach G. Mixed uranium chloride fluorides UF(6-n)Cl(n) and methoxyuranium fluorides UF(6-n)(OCH3)(n): A theoretical study of equilibrium geometries, vibrational frequencies, and the role of the f orbitals Inorganic Chemistry. 39: 1265-1274. DOI: 10.1021/Ic9910615 |
0.406 |
|
| 1999 |
Schreckenbach G. The 57Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional Journal of Chemical Physics. 110: 11936-11949. DOI: 10.1063/1.479133 |
0.375 |
|
| 1999 |
Schreckenbach G, Hay PJ, Martin RL. Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu) Journal of Computational Chemistry. 20: 70-90. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<70::Aid-Jcc9>3.0.Co;2-F |
0.392 |
|
| 1998 |
Schreckenbach G, Hay PJ, Martin RL. Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory. Inorganic Chemistry. 37: 4442-4451. PMID 11670581 DOI: 10.1021/Ic980057A |
0.464 |
|
| 1998 |
Schreckenbach G, Ziegler T. Density functional calculations of NMR chemical shifts and ESR g-tensors Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 71-82. DOI: 10.1007/S002140050306 |
0.385 |
|
| 1997 |
Ruiz-Morales Y, Schreckenbach G, Ziegler T. Calculation of125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory The Journal of Physical Chemistry A. 101: 4121-4127. DOI: 10.1021/Jp970087J |
0.371 |
|
| 1997 |
Schreckenbach G, Ziegler T. Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes International Journal of Quantum Chemistry. 61: 899-918. DOI: 10.1002/(Sici)1097-461X(1997)61:6<899::Aid-Qua3>3.0.Co;2-R |
0.42 |
|
| 1997 |
Schreckenbach G, Ziegler T. Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic pauli-type Hamiltonian. The application to transition metal complexes International Journal of Quantum Chemistry. 61: 899-918. |
0.309 |
|
| 1996 |
Schreckenbach G, Ruiz‐Morales Y, Ziegler T. The calculation of77Se chemical shifts using gauge including atomic orbitals and density functional theory The Journal of Chemical Physics. 104: 8605-8612. DOI: 10.1063/1.471549 |
0.394 |
|
| 1996 |
Ruiz-Morales Y, Schreckenbach G, Ziegler T. Origin of the Hydridic1H NMR Chemical Shift in Low-Valent Transition-Metal Hydrides Organometallics. 15: 3920-3923. DOI: 10.1021/Om960218N |
0.356 |
|
| 1996 |
Schreckenbach G, Ziegler T. The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation International Journal of Quantum Chemistry. 60: 753-766. DOI: 10.1002/(Sici)1097-461X(1996)60:3<753::Aid-Qua4>3.0.Co;2-W |
0.389 |
|
| 1996 |
Ruiz-Morales Y, Schreckenbach G, Ziegler T. Theoretical study of 13C and 17O NMR shielding tensors in transition metal carbonyls based on density functional theory and gauge-including atomic orbitals Journal of Physical Chemistry. 100: 3359-3367. |
0.313 |
|
| 1995 |
Schreckenbach G, Ziegler T. Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory The Journal of Physical Chemistry. 99: 606-611. DOI: 10.1021/J100002A024 |
0.37 |
|
| 1995 |
Li J, Schreckenbach G, Ziegler T. Relativistic Effects on Metal-Ligand Bond Strengths in .pi.-Complexes: Quasi-Relativistic Density Functional Study of M(PH3)2X2 (M = Ni, Pd, Pt; X2 = O2, C2H2, C2H4) and M(CO)4(C2H4) (M = Fe, Ru, Os) Inorganic Chemistry. 34: 3245-3252. DOI: 10.1021/Ic00116A017 |
0.319 |
|
| 1995 |
Schreckenbach G, Ziegler T, Li J. The implementation of analytical energy gradients based on a quasi‐relativistic density functional method: The application to metal carbonyls International Journal of Quantum Chemistry. 56: 477-488. DOI: 10.1002/Qua.560560506 |
0.386 |
|
| 1994 |
Jacobsen H, Schreckenbach G, Ziegler T. The Metal Carbon Double Bond in Fischer Carbenes: A Density Functional Study of the Importance of Nonlocal Density Corrections and Relativistic Effects The Journal of Physical Chemistry. 98: 11406-11410. DOI: 10.1021/J100095A024 |
0.338 |
|
| 1994 |
Li J, Schreckenbach G, Ziegler T. First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects The Journal of Physical Chemistry. 98: 4838-4841. DOI: 10.1021/J100069A011 |
0.333 |
|
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