| Year |
Citation |
Score |
| 2020 |
Zou W, Tao Y, Cremer D, Kraka E. Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates. Journal of Chemical Theory and Computation. PMID 32208729 DOI: 10.1021/Acs.Jctc.9B01274 |
0.317 |
|
| 2020 |
Zou W, Tao Y, Freindorf M, Cremer D, Kraka E. Local vibrational force constants – From the assessment of empirical force constants to the description of bonding in large systems Chemical Physics Letters. 748: 137337. DOI: 10.1016/J.Cplett.2020.137337 |
0.31 |
|
| 2019 |
Tao Y, Zou W, Sethio D, Verma N, Qui Y, Tian C, Cremer D, Kraka E. In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems. Journal of Chemical Theory and Computation. PMID 30776228 DOI: 10.1021/Acs.Jctc.8B01279 |
0.335 |
|
| 2019 |
Li Y, Liu C, Oliveira V, Cremer D, Chen Z, Ma J. Odd-even effect of the number of free valence electrons on the electronic structure properties of gold-thiolate clusters Molecular Physics. 117: 1442-1450. DOI: 10.1080/00268976.2018.1554864 |
0.309 |
|
| 2018 |
Setiawan D, Sethio D, Cremer D, Kraka E. From strong to weak NF bonds: on the design of a new class of fluorinating agents. Physical Chemistry Chemical Physics : Pccp. PMID 30206587 DOI: 10.1039/C8Cp03843K |
0.326 |
|
| 2018 |
Zou W, Zhang X, Dai H, Yan H, Cremer D, Kraka E. Description of an unusual hydrogen bond between carborane and a phenyl group Journal of Organometallic Chemistry. 865: 114-127. DOI: 10.1016/J.Jorganchem.2018.02.014 |
0.35 |
|
| 2017 |
Tao Y, Zou W, Cremer D, Kraka E. Characterizing Chemical Similarity With Vibrational Spectroscopy: New Insights Into the Substituent Effects in Mono-Substituted Benzenes. The Journal of Physical Chemistry. A. PMID 28960072 DOI: 10.1021/Acs.Jpca.7B08298 |
0.337 |
|
| 2017 |
Oliveira VP, Cremer D, Kraka E. The Many Facets of Chalcogen Bonding - Described by Vibrational Spectroscopy. The Journal of Physical Chemistry. A. PMID 28782954 DOI: 10.1021/Acs.Jpca.7B06479 |
0.391 |
|
| 2017 |
Li Y, Oliveira V, Tang C, Cremer D, Liu C, Ma J. The Peculiar Role of the Au3 Unit in Aum Clusters: σ-Aromaticity of the Au5Zn(+) Ion. Inorganic Chemistry. PMID 28448130 DOI: 10.1021/Acs.Inorgchem.7B00404 |
0.321 |
|
| 2017 |
Cremer D, Kraka E. Generalization of the Tolman electronic parameter: the metal-ligand electronic parameter and the intrinsic strength of the metal-ligand bond. Dalton Transactions (Cambridge, England : 2003). PMID 28350024 DOI: 10.1039/C7Dt00178A |
0.312 |
|
| 2017 |
Freindorf M, Cremer D, Kraka E. Gold(I)-assisted catalysis – a comprehensive view on the [3,3]-sigmatropic rearrangement of allyl acetate Molecular Physics. 116: 611-630. DOI: 10.1080/00268976.2017.1382735 |
0.319 |
|
| 2017 |
Oliveira V, Cremer D. Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes Chemical Physics Letters. 681: 56-63. DOI: 10.1016/J.Cplett.2017.05.045 |
0.32 |
|
| 2016 |
Tao Y, Zou W, Jia J, Li W, Cremer D. Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water? Journal of Chemical Theory and Computation. PMID 27996255 DOI: 10.1021/Acs.Jctc.6B00735 |
0.32 |
|
| 2016 |
Oliveira V, Kraka E, Cremer D. Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy. Inorganic Chemistry. PMID 27966937 DOI: 10.1021/Acs.Inorgchem.6B02358 |
0.383 |
|
| 2016 |
Oliveira V, Kraka E, Cremer D. The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory. Physical Chemistry Chemical Physics : Pccp. PMID 27886325 DOI: 10.1039/C6Cp06613E |
0.386 |
|
| 2016 |
Yoshizawa T, Zou W, Cremer D. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method. The Journal of Chemical Physics. 145: 184104. PMID 27846684 DOI: 10.1063/1.4964765 |
0.334 |
|
| 2016 |
Sexton TM, Freindorf M, Kraka E, Cremer D. A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene - Solution of a Mechanistic Puzzle. The Journal of Physical Chemistry. A. PMID 27690469 DOI: 10.1021/Acs.Jpca.6B07975 |
0.359 |
|
| 2016 |
Setiawan D, Kraka E, Cremer D. Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy. The Journal of Organic Chemistry. PMID 27635783 DOI: 10.1021/Acs.Joc.6B01761 |
0.379 |
|
| 2016 |
Castiñeira Reis M, López CS, Kraka E, Cremer D, Faza ON. Rational Design in Catalysis: A Mechanistic Study of β-Hydride Eliminations in Gold(I) and Gold(III) Complexes Based on Features of the Reaction Valley. Inorganic Chemistry. PMID 27537214 DOI: 10.1021/Acs.Inorgchem.6B01188 |
0.328 |
|
| 2016 |
Zhang X, Dai H, Yan H, Zou W, Cremer D. B-H···π Interaction: A New Type of Nonclassical H-Bonding. Journal of the American Chemical Society. PMID 26910602 DOI: 10.1021/Jacs.6B01249 |
0.325 |
|
| 2016 |
Setiawan D, Kalescky R, Kraka E, Cremer D. Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter. Inorganic Chemistry. PMID 26900632 DOI: 10.1021/Acs.Inorgchem.5B02711 |
0.312 |
|
| 2016 |
Sexton T, Kraka E, Cremer D. The Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation. The Journal of Physical Chemistry. A. PMID 26785172 DOI: 10.1021/Acs.Jpca.5B11493 |
0.313 |
|
| 2016 |
Zou W, Cremer D. C2 in a Box: Determining Its Intrinsic Bond Strength for the X(1) Σg (+) Ground State. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26742466 DOI: 10.1002/Chem.201503750 |
0.358 |
|
| 2016 |
Zou W, Sexton T, Kraka E, Freindorf M, Cremer D. A New Method for Describing the Mechanism of a Chemical Reaction based on the Unified Reaction Valley Approach. Journal of Chemical Theory and Computation. PMID 26734810 DOI: 10.1021/Acs.Jctc.5B01098 |
0.319 |
|
| 2016 |
Setiawan D, Cremer D. Super-pnicogen bonding in the radical anion of the fluorophosphine dimer Chemical Physics Letters. 662: 182-187. DOI: 10.1016/J.Cplett.2016.09.028 |
0.374 |
|
| 2015 |
López CS, Faza ON, Freindorf M, Kraka E, Cremer D. Solving the Pericyclic-Pseudopericyclic Puzzle in the Ring-Closure Reactions of 1,2,4,6-Heptatetraene Derivatives. The Journal of Organic Chemistry. PMID 26651473 DOI: 10.1021/Acs.Joc.5B01997 |
0.311 |
|
| 2015 |
Kraka E, Setiawan D, Cremer D. Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond. Journal of Computational Chemistry. PMID 26515027 DOI: 10.1002/Jcc.24207 |
0.343 |
|
| 2015 |
Setiawan D, Kraka E, Cremer D. Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides. The Journal of Physical Chemistry. A. 119: 9541-56. PMID 26280987 DOI: 10.1021/Acs.Jpca.5B05157 |
0.36 |
|
| 2015 |
Zou W, Filatov M, Cremer D. Analytical energy gradient for the two-component normalized elimination of the small component method. The Journal of Chemical Physics. 142: 214106. PMID 26049478 DOI: 10.1063/1.4921915 |
0.368 |
|
| 2015 |
Humason A, Zou W, Cremer D. 11,11-dimethyl-1,6-methano[10]annulene--an annulene with an ultralong CC bond or a fluxional molecule? The Journal of Physical Chemistry. A. 119: 1666-82. PMID 25333314 DOI: 10.1021/Jp5082966 |
0.413 |
|
| 2015 |
Setiawan D, Kraka E, Cremer D. Strength of the pnicogen bond in complexes involving group Va elements N, P, and As. The Journal of Physical Chemistry. A. 119: 1642-56. PMID 25325889 DOI: 10.1021/Jp508270G |
0.385 |
|
| 2014 |
Jahn MK, Dewald DA, Vallejo-López M, Cocinero EJ, Lesarri A, Zou W, Cremer D, Grabow JU. Pseudorotational landscape of seven-membered rings: the most stable chair and twist-boat conformers of ε-caprolactone. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 14084-9. PMID 25196306 DOI: 10.1002/Chem.201403379 |
0.372 |
|
| 2014 |
Burriss D, Zou W, Cremer D, Walrod J, Atwood D. Removal of selenite from water using a synthetic dithiolate: an experimental and quantum chemical investigation. Inorganic Chemistry. 53: 4010-21. PMID 24694110 DOI: 10.1021/Ic402909T |
0.356 |
|
| 2014 |
Kalescky R, Kraka E, Cremer D. Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation. The Journal of Chemical Physics. 140: 084315. PMID 24588177 DOI: 10.1063/1.4866696 |
0.363 |
|
| 2014 |
Kalescky R, Zou W, Kraka E, Cremer D. Quantitative assessment of the multiplicity of carbon-halogen bonds: carbenium and halonium ions with F, Cl, Br, and I. The Journal of Physical Chemistry. A. 118: 1948-63. PMID 24555526 DOI: 10.1021/Jp4120628 |
0.371 |
|
| 2014 |
Kalescky R, Kraka E, Cremer D. Description of aromaticity with the help of vibrational spectroscopy: anthracene and phenanthrene. The Journal of Physical Chemistry. A. 118: 223-37. PMID 24308602 DOI: 10.1021/Jp4092514 |
0.394 |
|
| 2014 |
Zou W, Cremer D. Description of bond pseudorotation, bond pseudolibration, and ring pseudoinversion processes caused by the pseudo-jahn]teller effect: Fluoro derivatives of the cyclopropane radical cation Australian Journal of Chemistry. 67: 435-443. DOI: 10.1071/Ch13480 |
0.364 |
|
| 2014 |
Kalescky R, Zou W, Kraka E, Cremer D. Vibrational properties of the isotopomers of the water dimer derived from experiment and computations Australian Journal of Chemistry. 67: 426-434. DOI: 10.1071/Ch13479 |
0.34 |
|
| 2014 |
Setiawan D, Kraka E, Cremer D. Description of pnicogen bonding with the help of vibrational spectroscopy - The missing link between theory and experiment Chemical Physics Letters. 614: 136-142. DOI: 10.1016/J.Cplett.2014.09.030 |
0.363 |
|
| 2014 |
Freindorf M, Sexton T, Kraka E, Cremer D. The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: An investigation with the unified reaction valley approach Theoretical Chemistry Accounts. 133: 1-18. DOI: 10.1007/S00214-013-1423-Z |
0.369 |
|
| 2014 |
Cremer D, Zou W, Filatov M. Dirac-exact relativistic methods: The normalized elimination of the small component method Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 436-467. DOI: 10.1002/Wcms.1181 |
0.344 |
|
| 2014 |
Kalescky R, Kraka E, Cremer D. Are carbon - Halogen double and triple bonds possible? International Journal of Quantum Chemistry. 114: 1060-1072. DOI: 10.1002/Qua.24626 |
0.383 |
|
| 2014 |
Filatov M, Zou W, Cremer D. Calculation of response properties with the normalized elimination of the small component method International Journal of Quantum Chemistry. 114: 993-1005. DOI: 10.1002/Qua.24578 |
0.33 |
|
| 2013 |
Kalescky R, Kraka E, Cremer D. Identification of the strongest bonds in chemistry. The Journal of Physical Chemistry. A. 117: 8981-95. PMID 23927609 DOI: 10.1021/Jp406200W |
0.364 |
|
| 2013 |
Filatov M, Zou W, Cremer D. Spin-orbit coupling calculations with the two-component normalized elimination of the small component method. The Journal of Chemical Physics. 139: 014106. PMID 23822292 DOI: 10.1063/1.4811776 |
0.341 |
|
| 2013 |
Zou W, Filatov M, Atwood D, Cremer D. Removal of mercury from the environment: a quantum-chemical study with the normalized elimination of the small component method. Inorganic Chemistry. 52: 2497-504. PMID 23402261 DOI: 10.1021/Ic302444B |
0.314 |
|
| 2013 |
Kraka E, Freindorf M, Cremer D. Chiral discrimination by vibrational spectroscopy utilizing local modes. Chirality. 25: 185-96. PMID 23335376 DOI: 10.1002/Chir.22130 |
0.363 |
|
| 2013 |
Kalescky R, Kraka E, Cremer D. Local vibrational modes of the formic acid dimer-the strength of the double hydrogen bond Molecular Physics. 111: 1497-1510. DOI: 10.1080/00268976.2013.796070 |
0.312 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism. Journal of Chemical Theory and Computation. 8: 875-82. PMID 26593349 DOI: 10.1021/Ct2008632 |
0.345 |
|
| 2012 |
Kraka E, Zou W, Freindorf M, Cremer D. Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X. Journal of Chemical Theory and Computation. 8: 4931-43. PMID 26593187 DOI: 10.1021/Ct300631S |
0.385 |
|
| 2012 |
Zou W, Filatov M, Cremer D. Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method. Journal of Chemical Theory and Computation. 8: 2617-29. PMID 26592107 DOI: 10.1021/Ct300127E |
0.347 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules. The Journal of Chemical Physics. 137: 131102. PMID 23039577 DOI: 10.1063/1.4757568 |
0.306 |
|
| 2012 |
Zou W, Filatov M, Cremer D. Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method. The Journal of Chemical Physics. 137: 084108. PMID 22938219 DOI: 10.1063/1.4747335 |
0.305 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism. The Journal of Chemical Physics. 137: 054113. PMID 22894338 DOI: 10.1063/1.4742175 |
0.313 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Analytic calculation of isotropic hyperfine structure constants using the normalized elimination of the small component formalism. The Journal of Physical Chemistry. A. 116: 3481-6. PMID 22424301 DOI: 10.1021/Jp301224U |
0.351 |
|
| 2012 |
Kalescky R, Zou W, Kraka E, Cremer D. Local vibrational modes of the water dimer - Comparison of theory and experiment Chemical Physics Letters. 554: 243-247. DOI: 10.1016/J.Cplett.2012.10.047 |
0.304 |
|
| 2012 |
Freindorf M, Kraka E, Cremer D. A comprehensive analysis of hydrogen bond interactions based on local vibrational modes International Journal of Quantum Chemistry. 112: 3174-3187. DOI: 10.1002/Qua.24118 |
0.337 |
|
| 2012 |
Zou W, Filatov M, Cremer D. Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives International Journal of Quantum Chemistry. 112: 3277-3288. DOI: 10.1002/Qua.24116 |
0.378 |
|
| 2011 |
Zou W, Izotov D, Cremer D. New way of describing static and dynamic deformations of the Jahn-Teller type in ring molecules. The Journal of Physical Chemistry. A. 115: 8731-42. PMID 21736381 DOI: 10.1021/Jp2041907 |
0.337 |
|
| 2011 |
Zou W, Filatov M, Cremer D. Development and application of the analytical energy gradient for the normalized elimination of the small component method. The Journal of Chemical Physics. 134: 244117. PMID 21721622 DOI: 10.1063/1.3603454 |
0.368 |
|
| 2011 |
Cremer D. Møller-Plesset perturbation theory: From small molecule methods to methods for thousands of atoms Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 509-530. DOI: 10.1002/Wcms.58 |
0.306 |
|
| 2010 |
Kraka E, Cremer D. Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States. Accounts of Chemical Research. 43: 591-601. PMID 20232791 DOI: 10.1021/Ar900013P |
0.315 |
|
| 2010 |
Kraka E, Joo H, Cremer D. A stunning example for a spontaneous reaction with a complex mechanism: The vinylidene-acetylene cycloaddition reaction Molecular Physics. 108: 2667-2685. DOI: 10.1080/00268976.2010.519730 |
0.348 |
|
| 2009 |
Gräfenstein J, Cremer D. An efficient algorithm for the density-functional theory treatment of dispersion interactions. The Journal of Chemical Physics. 130: 124105. PMID 19334806 DOI: 10.1063/1.3079822 |
0.376 |
|
| 2009 |
Kraka E, Cremer D. Characterization of CF bonds with multiple-bond character: bond lengths, stretching force constants, and bond dissociation energies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 686-98. PMID 19152353 DOI: 10.1002/Cphc.200800699 |
0.36 |
|
| 2009 |
Cremer D, Kraka E, Szabo KJ. General and Theoretical Aspects of the Cyclopropyl Group Patai's Chemistry of Functional Groups. 43-137. DOI: 10.1002/9780470682531.Pat0028 |
0.607 |
|
| 2008 |
Kraka E, Cremer D. Bonding in mercury-alkali molecules: Orbital-driven van der Waals complexes. International Journal of Molecular Sciences. 9: 926-42. PMID 19325837 DOI: 10.3390/Ijms9060926 |
0.368 |
|
| 2008 |
Cremer D, Kraka E, Filatov M. Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2510-21. PMID 19012313 DOI: 10.1002/Cphc.200800510 |
0.4 |
|
| 2008 |
Joo H, Kraka E, Cremer D. Environmental effects on molecular conformation: Bicalutamide analogs Journal of Molecular Structure: Theochem. 862: 66-73. DOI: 10.1016/J.Theochem.2008.04.037 |
0.364 |
|
| 2007 |
Gräfenstein J, Izotov D, Cremer D. Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density. The Journal of Chemical Physics. 127: 214103. PMID 18067345 DOI: 10.1063/1.2800011 |
0.313 |
|
| 2007 |
Kraka E, Tuttle T, Cremer D. The reactivity of calicheamicin gamma(1)(I) in the minor groove of DNA: the decisive role of the environment. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 9256-69. PMID 17694527 DOI: 10.1002/Chem.200700504 |
0.359 |
|
| 2007 |
Tuttle T, Kraka E, Thiel W, Cremer D. A QM/MM study of the Bergman reaction of dynemicin A in the minor groove of DNA. The Journal of Physical Chemistry. B. 111: 8321-8. PMID 17585802 DOI: 10.1021/Jp072373T |
0.341 |
|
| 2007 |
Cremer D, Gräfenstein J. Calculation and analysis of NMR spin-spin coupling constants. Physical Chemistry Chemical Physics : Pccp. 9: 2791-816. PMID 17538726 DOI: 10.1039/B700737J |
0.316 |
|
| 2007 |
Joo H, Kraka E, Quapp W, Cremer D. The mechanism of a barrierless reaction: Hidden transition state and hidden intermediates in the reaction of methylene with ethene Molecular Physics. 105: 2697-2717. DOI: 10.1080/00268970701620677 |
0.326 |
|
| 2006 |
Cremer D, Kraka E, Joo H, Stearns JA, Zwier TS. Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene: a computational study. Part I. Physical Chemistry Chemical Physics : Pccp. 8: 5304-16. PMID 19810409 DOI: 10.1039/B609284E |
0.386 |
|
| 2006 |
Cerkovnik J, Tuttle T, Kraka E, Lendero N, Plesnicar B, Cremer D. The ozonation of silanes and germanes: an experimental and theoretical investigation. Journal of the American Chemical Society. 128: 4090-100. PMID 16551118 DOI: 10.1021/Ja058065V |
0.348 |
|
| 2005 |
Gräfenstein J, Tuttle T, Cremer D. Analysis of long-range NMR spin-spin coupling in polyenes and the pi-mechanism. Physical Chemistry Chemical Physics : Pccp. 7: 452-62. PMID 19785129 DOI: 10.1039/B416153J |
0.31 |
|
| 2005 |
Gräfenstein J, Tuttle T, Cremer D. Elucidation of the electronic structure of molecules with the help of NMR spin-spin coupling constants: the FH molecule. The Journal of Physical Chemistry. A. 109: 2325-39. PMID 16839003 DOI: 10.1021/Jp045463W |
0.37 |
|
| 2005 |
Tuttle T, Kraka E, Cremer D. Docking, triggering, and biological activity of dynemicin A in DNA: a computational study. Journal of the American Chemical Society. 127: 9469-84. PMID 15984874 DOI: 10.1021/Ja046251F |
0.351 |
|
| 2005 |
Smith CE, Crawford TD, Cremer D. The structures of m-benzyne and tetrafluoro-m-benzyne. The Journal of Chemical Physics. 122: 174309. PMID 15910034 DOI: 10.1063/1.1888570 |
0.369 |
|
| 2005 |
Filatov M, Cremer D. A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian--formulation and applications. The Journal of Chemical Physics. 122: 44104. PMID 15740232 DOI: 10.1063/1.1839856 |
0.367 |
|
| 2004 |
Gräfenstein J, Cremer D. One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: analysis of basic electronic effects. The Journal of Chemical Physics. 121: 12217-32. PMID 15606240 DOI: 10.1063/1.1825993 |
0.303 |
|
| 2004 |
Tuttle T, Cerkovnik J, Plesnicar B, Cremer D. Hemiortho esters and hydrotrioxides as the primary products in the low-temperature ozonation of cyclic acetals: an experimental and theoretical investigation. Journal of the American Chemical Society. 126: 16093-104. PMID 15584745 DOI: 10.1021/Ja0450511 |
0.337 |
|
| 2004 |
Filatov M, Cremer D. Revision of the dissociation energies of mercury chalcogenides--unusual types of mercury bonding. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1547-57. PMID 15535554 DOI: 10.1002/Cphc.200301207 |
0.386 |
|
| 2004 |
Filatov M, Cremer D. Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory. The Journal of Chemical Physics. 121: 5618-22. PMID 15366984 DOI: 10.1063/1.1785772 |
0.359 |
|
| 2004 |
Filatov M, Cremer D. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects. The Journal of Chemical Physics. 120: 11407-22. PMID 15268175 DOI: 10.1063/1.1752876 |
0.34 |
|
| 2004 |
Gräfenstein J, Kraka E, Cremer D. The impact of the self-interaction error on the density functional theory description of dissociating radical cations: ionic and covalent dissociation limits. The Journal of Chemical Physics. 120: 524-39. PMID 15267887 DOI: 10.1063/1.1630017 |
0.307 |
|
| 2004 |
Tuttle T, Kraka E, Wu A, Cremer D. Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism. Journal of the American Chemical Society. 126: 5093-107. PMID 15099092 DOI: 10.1021/Ja030246E |
0.328 |
|
| 2004 |
Cremer D, Kraka E, Wu A, Lüttke W. Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 349-66. PMID 15067872 DOI: 10.1002/Cphc.200300987 |
0.307 |
|
| 2004 |
Gräfenstein J, Kraka E, Cremer D. Effect of the self-interaction error for three-electron bonds: On the development of new exchange-correlation functionals Physical Chemistry Chemical Physics. 6: 1096-1112. DOI: 10.1039/B311840A |
0.378 |
|
| 2004 |
Gräfenstein J, Kraka E, Cremer D. Investigation of the π character of a C-C bond with the help of the diamagnetic and paramagnetic spin-orbit term of the NMR spin-spin coupling constant Journal of Physical Chemistry A. 108: 4520-4535. DOI: 10.1021/Jp049954S |
0.308 |
|
| 2004 |
Tuttle T, Gräfenstein J, Wu A, Kraka E, Cremer D. Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins The Journal of Physical Chemistry B. 108: 1115-1129. DOI: 10.1021/Jp0363951 |
0.343 |
|
| 2003 |
Plesnicar B, Tuttle T, Cerkovnik J, Koller J, Cremer D. Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: an experimental and theoretical investigation. Journal of the American Chemical Society. 125: 11553-64. PMID 13129358 DOI: 10.1021/Ja036801U |
0.306 |
|
| 2003 |
Wu A, Cremer D, Plesnicar B. The role of the HOOO(-) anion in the ozonation of alcohols: large differences in the gas-phase and in the solution-phase mechanism. Journal of the American Chemical Society. 125: 9395-402. PMID 12889970 DOI: 10.1021/Ja030245M |
0.308 |
|
| 2003 |
Wu A, Cremer D. Extension of the Karplus Relationship for NMR Spin-Spin Coupling Constants to Nonplanar Ring Systems: Pseudorotation of Tetrahydrofuran International Journal of Molecular Sciences. 4: 158-192. DOI: 10.3390/I4040158 |
0.361 |
|
| 2003 |
Filatov M, Cremer D. On the physical meaning of the ZORA Hamiltonian Molecular Physics. 101: 2295-2302. DOI: 10.1080/0026897031000137670 |
0.3 |
|
| 2003 |
Filatov M, Cremer D. Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4, OsO4, and HsO4 (Z=108) Journal of Chemical Physics. 119: 1412-1420. DOI: 10.1063/1.1580473 |
0.334 |
|
| 2003 |
Filatov M, Cremer D. Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten Journal of Chemical Physics. 119: 701-712. DOI: 10.1063/1.1580091 |
0.324 |
|
| 2003 |
Sanz ME, Antolínez S, Alonso JL, López JC, Kuczkowski RL, Peebles SA, Peebles RA, Boman FC, Kraka E, Cremer D. The microwave spectrum, ab initio analysis, and structure of the fluorobenzene-hydrogen chloride complex Journal of Chemical Physics. 118: 9278-9290. DOI: 10.1063/1.1567714 |
0.378 |
|
| 2003 |
Filatov M, Cremer D. Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections Journal of Chemical Physics. 118: 6741-6750. DOI: 10.1063/1.1561046 |
0.336 |
|
| 2003 |
Wu A, Cremer D. Analysis of multipath transmission of spin–spin coupling constants in cyclic compounds with the help of partially spin-polarized orbital contributions Phys. Chem. Chem. Phys.. 5: 4541-4550. DOI: 10.1039/B304891H |
0.361 |
|
| 2003 |
Filatov M, Cremer D. Bonding in the ClOO(2A″) and BrOO(2A″) radical: Nonrelativistic single-reference versus relativistic multi-reference descriptions in density functional theory Physical Chemistry Chemical Physics. 5: 2320-2326. DOI: 10.1039/B301627G |
0.382 |
|
| 2003 |
Filatov M, Cremer D. Bonding in radon hexafluoride: An unusual relativistic problem? Physical Chemistry Chemical Physics. 5: 1103-1105. DOI: 10.1039/B212460M |
0.384 |
|
| 2003 |
Kraka E, Wu A, Cremer D. Mechanism of the diels - Alder reaction studied with the United Raction Valley Approach: Mechanistic differences between symmetry-allowed and symmetry-forbidden reactions Journal of Physical Chemistry A. 107: 9008-9021. DOI: 10.1021/Jp030882Z |
0.35 |
|
| 2003 |
Wu A, Cremer D, Gauss J. 17O NMR chemical shifts of polyoxides in gas phase and in solution Journal of Physical Chemistry A. 107: 8737-8745. DOI: 10.1021/Jp030697L |
0.516 |
|
| 2003 |
Wu A, Cremer D. Correlation of the Vibrational Spectra of Isotopomers: Theory and Application The Journal of Physical Chemistry A. 107: 10272-10279. DOI: 10.1021/Jp030653C |
0.305 |
|
| 2003 |
Wu A, Gräfenstein J, Cremer D. Analysis of the Transmission Mechanism of NMR Spin−Spin Coupling Constants Using Fermi Contact Spin Density Distribution, Partial Spin Polarization, and Orbital Currents: XHnMolecules The Journal of Physical Chemistry A. 107: 7043-7056. DOI: 10.1021/Jp030541L |
0.308 |
|
| 2003 |
Wu A, Cremer D. New Approach for Determining the Conformational Features of Pseudorotating Ring Molecules Utilizing Calculated and Measured NMR Spin−Spin Coupling Constants The Journal of Physical Chemistry A. 107: 1797-1810. DOI: 10.1021/Jp022277M |
0.348 |
|
| 2003 |
Filatov M, Cremer D. Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential Chemical Physics Letters. 370: 647-653. DOI: 10.1016/S0009-2614(03)00181-7 |
0.34 |
|
| 2003 |
Polo V, Gräfenstein J, Kraka E, Cremer D. Long-range and short-range Coulomb correlation effects as simulated by Hartree-Fock, local density approximation, and generalized gradient approximation exchange functionals Theoretical Chemistry Accounts. 109: 22-35. DOI: 10.1007/S00214-002-0398-Y |
0.323 |
|
| 2003 |
Kraka E, Cremer D. Mechanism and Dynamics of Organic Reactions: 1,2-H Shift in Methylchlorocarbene Cheminform. 34: no-no. DOI: 10.1002/Poc.495 |
0.351 |
|
| 2002 |
Anglada JM, Aplincourt P, Bofill JM, Cremer D. Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 215-21. PMID 12503129 DOI: 10.1002/1439-7641(20020215)3:2<215::Aid-Cphc215>3.0.Co;2-3 |
0.563 |
|
| 2002 |
Sander W, Exner M, Winkler M, Balster A, Hjerpe A, Kraka E, Cremer D. Vibrational spectrum of m-benzyne: a matrix isolation and computational study. Journal of the American Chemical Society. 124: 13072-9. PMID 12405834 DOI: 10.1021/Ja012686G |
0.326 |
|
| 2002 |
Kraka E, Cremer D, Koller J, Plesnicar B. Peculiar structure of the HOOO(-) anion. Journal of the American Chemical Society. 124: 8462-70. PMID 12105928 DOI: 10.1021/Ja012553V |
0.35 |
|
| 2002 |
Gräfenstein J, Kraka E, Filatov M, Cremer D. Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals? International Journal of Molecular Sciences. 3: 360-394. DOI: 10.3390/I3040360 |
0.345 |
|
| 2002 |
Polo V, Kraka E, Cremer D. Electron correlation and the self-interaction error of density functional theory Molecular Physics. 100: 1771-1790. DOI: 10.1080/00268970110111788 |
0.357 |
|
| 2002 |
Sychrovský V, Vacek J, Hobza P, Žídek L, Sklenář V, Cremer D. Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants: An Experimental and Quantum Chemical Investigation The Journal of Physical Chemistry B. 106: 10242-10250. DOI: 10.1021/Jp020673Z |
0.337 |
|
| 2002 |
Crehuet R, Anglada JM, Cremer D, Bofill JM. Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism The Journal of Physical Chemistry A. 106: 3917-3929. DOI: 10.1021/Jp0142031 |
0.736 |
|
| 2002 |
Wu A, Cremer D, Auer AA, Gauss J. Extension of the Karplus relationship for NMR spin-spin coupling constants to nonplanar ring systems: Pseudorotation of cyclopentane Journal of Physical Chemistry A. 106: 657-667. DOI: 10.1021/Jp013160L |
0.55 |
|
| 2002 |
Ahlström B, Kraka E, Cremer D. The Bergman reaction of dynemicin A - A quantum chemical investigation Chemical Physics Letters. 361: 129-135. DOI: 10.1016/S0009-2614(02)00932-6 |
0.364 |
|
| 2002 |
Filatov M, Cremer D. A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component Chemical Physics Letters. 351: 259-266. DOI: 10.1016/S0009-2614(01)01357-4 |
0.346 |
|
| 2002 |
Filatov M, Cremer D. A variationally stable quasi-relativistic method: low-order approximation to the normalized elimination of the small component using an effective potential Theoretical Chemistry Accounts. 108: 168-178. DOI: 10.1007/S00214-002-0374-6 |
0.32 |
|
| 2001 |
Sander W, Block K, Kappert W, Kirschfeld A, Muthusamy S, Schroeder K, Sosa CP, Kraka E, Cremer D. Dimesitylketone O-oxide: Spectroscopic characterization, conformation, and reaction modes: OH formation and OH capture Journal of the American Chemical Society. 123: 2618-2627. PMID 11456931 DOI: 10.1021/Ja003533G |
0.399 |
|
| 2001 |
Cremer D, Crehuet R, Anglada J. The ozonolysis of acetylene--a quantum chemical investigation. Journal of the American Chemical Society. 123: 6127-41. PMID 11414847 DOI: 10.1021/Ja010166F |
0.756 |
|
| 2001 |
Christen D, Coudert LH, Larsson JA, Cremer D. The Rotational-Torsional Spectrum of the g'Gg Conformer of Ethylene Glycol: Elucidation of an Unusual Tunneling Path. Journal of Molecular Spectroscopy. 205: 185-196. PMID 11162205 DOI: 10.1006/Jmsp.2000.8263 |
0.363 |
|
| 2001 |
Cremer D. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects Molecular Physics. 99: 1899-1940. DOI: 10.1080/00268970110083564 |
0.327 |
|
| 2001 |
Gräfenstein J, Cremer D. On the diagnostic value of (Ŝ2) in Kohn-Sham density functional theory Molecular Physics. 99: 981-989. DOI: 10.1080/00268970110041191 |
0.3 |
|
| 2001 |
Tarakeshwar P, Kim KS, Kraka E, Cremer D. Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions Journal of Chemical Physics. 115: 6018-6029. DOI: 10.1063/1.1400137 |
0.33 |
|
| 2001 |
Crawford TD, Kraka E, Stanton JF, Cremer D. Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry Journal of Chemical Physics. 114: 10638-10650. DOI: 10.1063/1.1373433 |
0.369 |
|
| 2001 |
Cremer D, Wu A, Kraka E. The mechanism of the reaction FH + H2C=CH2 → H3C-CFH2. Investigation of hidden intermediates with the unified reaction valley approach Physical Chemistry Chemical Physics. 3: 674-687. DOI: 10.1039/B007733J |
0.343 |
|
| 2001 |
Kraka E, He Y, Cremer D. Quantum Chemical Descriptions of FOOF: The Unsolved Problem of Predicting Its Equilibrium Geometry The Journal of Physical Chemistry A. 105: 3269-3276. DOI: 10.1021/Jp002852R |
0.373 |
|
| 2001 |
Cremer D, Kraka E, He Y. Exact geometries from quantum chemical calculations Journal of Molecular Structure. 567: 275-293. DOI: 10.1016/S0022-2860(01)00560-9 |
0.391 |
|
| 2001 |
Kraka E, Anglada J, Hjerpe A, Filatov M, Cremer D. M-Benzyne and bicyclo[3.1.0]hexatriene - Which isomer is more stable? - A quantum chemical investigation Chemical Physics Letters. 348: 115-125. DOI: 10.1016/S0009-2614(01)01049-1 |
0.604 |
|
| 2001 |
Cremer D, Kraka E, Crehuet R, Anglada J, Gräfenstein J. The ozone-acetylene reaction: Concerted or non-concerted reaction mechanism? A quantum chemical investigation Chemical Physics Letters. 347: 268-276. DOI: 10.1016/S0009-2614(01)01032-6 |
0.739 |
|
| 2001 |
Cremer D, Kraka E, Sosa C. First evidence for the production of OH radicals by carbonyl oxides in solution phase - A DFT investigation Chemical Physics Letters. 337: 199-208. DOI: 10.1016/S0009-2614(01)00177-4 |
0.321 |
|
| 2001 |
He Y, He Z, Cremer D. Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory – what is the most effective triple-excitation method? Theoretical Chemistry Accounts. 105: 182-196. DOI: 10.1007/S002140000196 |
0.342 |
|
| 2000 |
Sander W, Hübert R, Kraka E, Gräfenstein J, Cremer D. 4-Oxo-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene - A highly electrophilic triplet carbene Chemistry - a European Journal. 6: 4567-4579. PMID 11192090 DOI: 10.1002/1521-3765(20001215)6:24<4567::Aid-Chem4567>3.0.Co;2-A |
0.34 |
|
| 2000 |
He Y, Cremer D. Assessment of higher order correlation effects with the help of Moller-Plesset perturbation theory up to sixth order Molecular Physics. 98: 1415-1432. DOI: 10.1080/002689700417538 |
0.318 |
|
| 2000 |
He Y, Gräfenstein J, Kraka E, Cremer D. What correlation effects are covered by density functional theory Molecular Physics. 98: 1639-1658. DOI: 10.1080/00268970009483369 |
0.357 |
|
| 2000 |
Oh JJ, Park I, Wilson RJ, Peebles SA, Kuczkowski RL, Kraka E, Cremer D. Structure of the chlorobenzene-argon dimer: Microwave spectrum and ab initio analysis Journal of Chemical Physics. 113: 9051-9059. DOI: 10.1063/1.1319997 |
0.384 |
|
| 2000 |
Sychrovský V, Gräfenstein J, Cremer D. Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory Journal of Chemical Physics. 113: 3530-3547. DOI: 10.1063/1.1286806 |
0.381 |
|
| 2000 |
Gräfenstein J, Cremer D. Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals Physical Chemistry Chemical Physics. 2: 2091-2103. DOI: 10.1039/A909905K |
0.321 |
|
| 2000 |
Wrobel R, Sander W, Cremer D, Kraka E. Photochemistry of Butatriene − Spectroscopic Evidence for the Existence of Allenylcarbene† The Journal of Physical Chemistry A. 104: 3819-3825. DOI: 10.1021/Jp9940147 |
0.323 |
|
| 2000 |
Gauss J, Cremer D, Stanton JF. The re Structure of Cyclopropane Journal of Physical Chemistry A. 104: 1319-1324. DOI: 10.1021/Jp993189D |
0.536 |
|
| 2000 |
Gräfenstein J, Hjerpe AM, Kraka E, Cremer D. An Accurate Description of the Bergman Reaction Using Restricted and Unrestricted DFT: Stability Test, Spin Density, and On-Top Pair Density† Journal of Physical Chemistry A. 104: 1748-1761. DOI: 10.1021/Jp993122Q |
0.377 |
|
| 2000 |
He Y, Cremer D. Molecular Geometries at Sixth Order Møller−Plesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries? Journal of Physical Chemistry A. 104: 7679-7688. DOI: 10.1021/Jp0014770 |
0.321 |
|
| 2000 |
Kraka E, Cremer D. Computer design of anticancer drugs. A new enediyne warhead Journal of the American Chemical Society. 122: 8245-8264. DOI: 10.1021/Ja001017K |
0.338 |
|
| 2000 |
Kraka E, Cremer D. Structure and stability of enediynes containing heteroatoms - A quantum chemical investigation Journal of Molecular Structure: Theochem. 506: 191-211. DOI: 10.1016/S0166-1280(00)00412-7 |
0.324 |
|
| 2000 |
He Y, He Z, Cremer D. Size-extensive quadratic CI methods including quadruple excitations: QCISDTQ and QCISDTQ(6) – On the importance of four-electron correlation effects Chemical Physics Letters. 317: 535-544. DOI: 10.1016/S0009-2614(99)01409-8 |
0.316 |
|
| 2000 |
He Y, Cremer D. Spin-projected coupled-cluster theory with single and double excitations Theoretical Chemistry Accounts. 105: 132-144. DOI: 10.1007/S002140000195 |
0.327 |
|
| 2000 |
He Y, Cremer D. Analysis of fourth-order Møller–Plesset limit energies: the importance of three-electron correlation effects Theoretical Chemistry Accounts. 105: 110-122. DOI: 10.1007/S002140000191 |
0.359 |
|
| 2000 |
Cremer D, Wu A, Larsson A, Kraka E. Some Thoughts about Bond Energies, Bond Lengths, and Force Constants Journal of Molecular Modeling. 6: 396-412. DOI: 10.1007/Pl00010739 |
0.359 |
|
| 2000 |
Kraka E, Cremer D. Thepara-didehydropyridine,para-didehydropyridinium, and related biradicals?a contribution to the chemistry of enediyne antitumor drugs Journal of Computational Chemistry. 22: 216-229. DOI: 10.1002/1096-987X(20010130)22:2<216::Aid-Jcc9>3.0.Co;2-X |
0.368 |
|
| 2000 |
Forsberg B, He Z, He Y, Cremer D. Convergence behavior of the Møller–Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states† International Journal of Quantum Chemistry. 76: 306-330. DOI: 10.1002/(Sici)1097-461X(2000)76:3<306::Aid-Qua2>3.0.Co;2-0 |
0.325 |
|
| 1999 |
Wrobel R, Sander W, Kraka E, Cremer D. Reactions of Dimethyl Ether with Atomic Oxygen: A Matrix Isolation and a Quantum Chemical Study The Journal of Physical Chemistry A. 103: 3693-3705. DOI: 10.1021/Jp984631F |
0.385 |
|
| 1999 |
Ottosson CH, Kraka E, Cremer D. Theory as a viable partner for experiment-The quest for trivalent silylium ions in solution Theoretical and Computational Chemistry. 6: 231-301. DOI: 10.1016/S1380-7323(99)80011-9 |
0.304 |
|
| 1999 |
Larsson JA, Cremer D. Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies Journal of Molecular Structure. 485: 385-407. DOI: 10.1016/S0022-2860(99)00093-9 |
0.362 |
|
| 1998 |
Sander W, Wandel H, Bucher G, Grafenstein J, Kraka E, Cremer D. α,3-Didehydro-5-methyl-6-hydroxytoluene: Matrix isolation of a diradical related to the neocarzinostatin chromophore Journal of the American Chemical Society. 120: 8480-8485. DOI: 10.1021/Ja980792L |
0.311 |
|
| 1998 |
Cremer D, Kraka E, Szalay PG. Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane — a CCSD(T), MR-AQCC and DFT investigation Chemical Physics Letters. 292: 97-109. DOI: 10.1016/S0009-2614(98)00678-2 |
0.324 |
|
| 1998 |
Gräfenstein J, Kraka E, Cremer D. Density functional theory for open-shell singlet biradicals Chemical Physics Letters. 288: 593-602. DOI: 10.1016/S0009-2614(98)00335-2 |
0.34 |
|
| 1998 |
Konkoli Z, Cremer D. A new way of analyzing vibrational spectra. I. Derivation of adiabatic internal modes International Journal of Quantum Chemistry. 67: 1-9. DOI: 10.1002/(Sici)1097-461X(1998)67:1<1::Aid-Qua1>3.0.Co;2-Z |
0.302 |
|
| 1997 |
Ottosson C, Szabó KJ, Cremer D. The Tris(9-borabicyclo[3.3.1]nonyl)silylium Cation: A Suggestion for a Weakly Coordinated Silylium Cation in Solution Organometallics. 16: 2377-2385. DOI: 10.1021/Om9701635 |
0.575 |
|
| 1997 |
Olzmann M, Kraka E, Cremer D, Gutbrod R, Andersson S. Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene The Journal of Physical Chemistry A. 101: 9421-9429. DOI: 10.1021/Jp971663E |
0.329 |
|
| 1997 |
Konkoli Z, Kraka E, Cremer D. Unified Reaction Valley Approach Mechanism of the Reaction CH3+ H2→ CH4+ H The Journal of Physical Chemistry A. 101: 1742-1757. DOI: 10.1021/Jp962877J |
0.322 |
|
| 1997 |
Landin J, Pascher I, Cremer D. Effect of a Polar Environment on the Conformation of Phospholipid Head Groups Analyzed with the Onsager Continuum Solvation Model The Journal of Physical Chemistry A. 101: 2996-3004. DOI: 10.1021/Jp961640K |
0.308 |
|
| 1997 |
Sander W, Bucher G, Wandel H, Kraka E, Cremer D, Sheldrick WS. Photochemistry of p-benzoquinone diazide carboxylic acids: Formation of 2,4-didehydrophenols Journal of the American Chemical Society. 119: 10660-10672. DOI: 10.1021/Ja971731A |
0.308 |
|
| 1997 |
Gutbrod R, Kraka E, Schindler RN, Cremer D. Kinetic and theoretical investigation of the gas-phase ozonolysis of isoprene: Carbonyl oxides as an important source for OH radicals in the atmosphere Journal of the American Chemical Society. 119: 7330-7342. DOI: 10.1021/Ja970050C |
0.343 |
|
| 1997 |
Cremer D, He Z. Prediction of full CI energies with the help of sixth-order Møller-Plesset (MP6) perturbation theory Journal of Molecular Structure-Theochem. 7-26. DOI: 10.1016/S0166-1280(96)04965-2 |
0.349 |
|
| 1997 |
Kraka E, Sosa CP, Gräfenstein J, Cremer D. Trimesitylsilylium cation verification of a free silylium cation in solution by NMR chemical shift calculations Chemical Physics Letters. 279: 9-16. DOI: 10.1016/S0009-2614(97)00944-5 |
0.38 |
|
| 1997 |
Konkoli Z, Cremer D, Kraka E. Diabatic ordering of vibrational normal modes in reaction valley studies Journal of Computational Chemistry. 18: 1282-1294. DOI: 10.1002/(Sici)1096-987X(19970730)18:10<1282::Aid-Jcc3>3.0.Co;2-J |
0.306 |
|
| 1996 |
Szabo KJ, Kraka E, Cremer D. Trishomocyclopropenylium Cations. Structure, Stability, Magnetic Properties, and Rearrangement Possibilities. The Journal of Organic Chemistry. 61: 2783-2800. PMID 11667114 DOI: 10.1021/Jo951927Y |
0.639 |
|
| 1996 |
Olsson L, Cremer D. Sum‐over‐states density functional perturbation theory: Prediction of reliable 13C, 15N, and 17O nuclear magnetic resonance chemical shifts The Journal of Chemical Physics. 105: 8995-9006. DOI: 10.1063/1.472729 |
0.339 |
|
| 1996 |
Ottosson C, Cremer D. Nature of the Si(SiMe3)3+Cation in Aromatic Solvents Organometallics. 15: 5495-5501. DOI: 10.1021/Om960179F |
0.319 |
|
| 1996 |
Olsson L, Cremer D. Prediction of Nitrogen and Oxygen NMR Chemical Shifts in Organic Compounds by Density Functional Theory The Journal of Physical Chemistry. 100: 16881-16891. DOI: 10.1021/Jp961316P |
0.328 |
|
| 1996 |
Spoerel U, Dreizler H, Stahl W, Kraka E, Cremer D. Intermolecular Forces in van der Waals Complexes between Argon and Aromatic Molecules: Rotational Spectrum and ab Initio Investigation of Isoxazole−Argon The Journal of Physical Chemistry. 100: 14298-14309. DOI: 10.1021/Jp960600D |
0.304 |
|
| 1996 |
Kraka E, Konkoli Z, Cremer D, Fowler J, Schaefer HF. Difluorodioxirane: An unusual cyclic peroxide Journal of the American Chemical Society. 118: 10595-10608. DOI: 10.1021/Ja961983W |
0.396 |
|
| 1996 |
Arshadi M, Johnels D, Edlund U, Ottosson C, Cremer D. Solvated Silylium Cations: Structure Determination by NMR Spectroscopy and the NMR/Ab Initio/IGLO Method Journal of the American Chemical Society. 118: 5120-5131. DOI: 10.1021/Ja9542956 |
0.319 |
|
| 1996 |
Kraka E, Sosa CP, Cremer D. Dimesitylketone O-oxide: verification of an unusually stable carbonyl oxide by NMR chemical shift calculations Chemical Physics Letters. 260: 43-50. DOI: 10.1016/0009-2614(96)00792-0 |
0.343 |
|
| 1996 |
Gutbrod R, Schindler RN, Kraka E, Cremer D. Formation of OH radicals in the gas phase ozonolysis of alkenes: the unexpected role of carbonyl oxides Chemical Physics Letters. 252: 221-229. DOI: 10.1016/0009-2614(96)00126-1 |
0.327 |
|
| 1995 |
Szabo KJ, Cremer D. Route to a Kinetically Stabilized Protonated Spirocyclopentane with a Pentacoordinated Carbon Atom. The Missing Link between Bicyclo[3.2.0]hept-3-yl and 7-Norbornyl Cation The Journal of Organic Chemistry. 60: 2257-2259. DOI: 10.1021/Jo00112A055 |
0.558 |
|
| 1995 |
Landin J, Pascher I, Cremer D. Ab Initio and Semiempirical Conformation Potentials for Phospholipid Head Groups The Journal of Physical Chemistry. 99: 4471-4485. DOI: 10.1021/J100013A017 |
0.337 |
|
| 1994 |
Cremer D, Olsson L, Ottosson H. Calculation of 29Si chemical shifts as a probe for molecular and electronic structure Journal of Molecular Structure: Theochem. 313: 91-109. DOI: 10.1016/0166-1280(94)85033-X |
0.654 |
|
| 1994 |
Wierlacher S, Sander W, Marquardt C, Kraka E, Cremer D. Propinal O-oxide Chemical Physics Letters. 222: 319-324. DOI: 10.1016/0009-2614(94)87067-5 |
0.342 |
|
| 1994 |
Maier G, Born D, Bauer I, Wolf R, Boese R, Cremer D. Kleine Ringe, 78. Tri-tert-butyl(trimethylsilyl)cyclobutadien und Tri-tert-butyl(trimethylsilyl)tetrahedran Chemische Berichte. 127: 173-189. DOI: 10.1002/Cber.19941270126 |
0.31 |
|
| 1993 |
Kraka E, Gauss J, Cremer D. Accurate coupled cluster reaction enthalpies and activation energies for X+H2→XH+H (X=F, OH, NH2, and CH3) Journal of Chemical Physics. 99: 5306-5315. DOI: 10.1063/1.465974 |
0.357 |
|
| 1993 |
Cremer D, Svensson P, Kraka E, Konkoli Z, Ahlberg P. Exploration of the potential energy surface of C9H9+ by ab initio methods. 2. Is the 1,4-bishomotropylium cation a bishomoaromatic prototype? Journal of the American Chemical Society. 115: 7457-7464. DOI: 10.1021/Ja00069A052 |
0.408 |
|
| 1993 |
Cremer D, Svensson P, Kraka E, Ahlberg P. Exploration of the potential energy surface of C9H9+ by ab initio methods. 1. The barbaralyl cation Journal of the American Chemical Society. 115: 7445-7456. DOI: 10.1021/Ja00069A051 |
0.352 |
|
| 1993 |
Kraka E, Cremer D. Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation Chemical Physics Letters. 216: 333-340. DOI: 10.1016/0009-2614(93)90105-A |
0.387 |
|
| 1993 |
Olsson L, Cremer D. Evidence for the existence of silylium cations in condensed phases Chemical Physics Letters. 215: 433-443. DOI: 10.1016/0009-2614(93)85699-O |
0.385 |
|
| 1993 |
Cremer D, Gauss J, Kraka E, Stanton JF, Bartlett RJ. A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies Chemical Physics Letters. 209: 547-556. DOI: 10.1016/0009-2614(93)80131-8 |
0.619 |
|
| 1993 |
Sieber S, Schleyer PvR, Otto AH, Gauss J, Reichel F, Cremer D. Structure, stabilization energies and chemical shifts of the cyclobutenyl cation. Does it have ‘aromatic’ homocyclopropenium ion character? An ab initio study Journal of Physical Organic Chemistry. 6: 445-464. DOI: 10.1002/Poc.610060803 |
0.575 |
|
| 1993 |
Cremer D, Olsson L, Reichel F, Kraka E. Calculation of NMR chemical shifts: the third dimension of quantum chemistry Israel Journal of Chemistry. 33: 369-385. DOI: 10.1002/Ijch.199300045 |
0.397 |
|
| 1992 |
Cremer D, Krueger M. Electric field gradients and nuclear quadrupole coupling constants of isonitriles obtained from Moeller-Plesset and quadratic configuration interaction calculations The Journal of Physical Chemistry. 96: 3239-3245. DOI: 10.1021/J100187A013 |
0.344 |
|
| 1992 |
Gauss J, Cremer D. Analytical Energy Gradients in Møller-Plesset Perturbation and Quadratic Configuration Interaction Methods: Theory and Application Advances in Quantum Chemistry. 23: 205-299. DOI: 10.1016/S0065-3276(08)60031-3 |
0.544 |
|
| 1992 |
Kraka E, Cremer D. Description of chemical reactions in terms of the properties of the electron density Journal of Molecular Structure: Theochem. 255: 189-206. DOI: 10.1016/0166-1280(92)85010-I |
0.339 |
|
| 1991 |
Svensson P, Reichel F, Ahlberg P, Cremer D. Ab-initio based 13C NMR shift calculations as a probe for carbocation structure. Homoaromaticity and rearrangements of the C9H9+ ion Journal of the Chemical Society-Perkin Transactions 1. 1463-1469. DOI: 10.1039/P29910001463 |
0.336 |
|
| 1991 |
Cremer D, Reichel F, Kraka E. Homotropenylium cation: structure, stability, and magnetic properties Journal of the American Chemical Society. 113: 9459-9466. DOI: 10.1021/Ja00025A006 |
0.355 |
|
| 1991 |
Gillies CW, Gillies JZ, Suenram RD, Lovas FJ, Kraka E, Cremer D. Van der Waals complexes in 1,3-dipolar cycloaddition reactions: ozone-ethylene Journal of the American Chemical Society. 113: 2412-2421. DOI: 10.1021/Ja00007A010 |
0.359 |
|
| 1991 |
Kraka E, Gauss J, Cremer D. Determination and use of response densities Journal of Molecular Structure: Theochem. 234: 95-126. DOI: 10.1016/0166-1280(91)89008-O |
0.536 |
|
| 1991 |
Cremer D, Kraka E, McKee ML, Radharkrishnan TP. The carbonyl oxide-aldehyde complex: a new intermediate of the ozonolysis reaction Chemical Physics Letters. 187: 491-493. DOI: 10.1016/0009-2614(91)80288-9 |
0.312 |
|
| 1991 |
He Z, Cremer D. Analysis of coupled cluster and quadratic configuration interaction theory in terms of sixth-order perturbation theory International Journal of Quantum Chemistry. 40: 43-70. DOI: 10.1002/Qua.560400809 |
0.312 |
|
| 1990 |
Cremer D. Calculation of puckered rings with analytical gradients The Journal of Physical Chemistry. 94: 5502-5509. DOI: 10.1021/J100377A017 |
0.326 |
|
| 1990 |
Patyk A, Sander W, Gauss J, Cremer D. Difluoro- and Dichlorodioxasilirane Chemische Berichte. 123: 89-90. DOI: 10.1002/Cber.19901230119 |
0.523 |
|
| 1989 |
Cremer D, Schmidt T, Sander W, Bischof P. Electronic structure of carbonyl oxides. Semiempirical calculations of ground-state properties and UV-visible spectra [Erratum to document cited in CA110(25):230803h] The Journal of Organic Chemistry. 54: 5644-5644. DOI: 10.1021/Jo00284A052 |
0.306 |
|
| 1989 |
Cremer D, Schmidt T, Sander W, Bischof P. Electronic structure of carbonyl oxides. Semiempirical calculations of ground-state properties and UV-visible spectra The Journal of Organic Chemistry. 54: 2515-2522. DOI: 10.1021/Jo00272A009 |
0.323 |
|
| 1989 |
Frenking G, Koch W, Cremer D, Gauss J, Liebman JF. Neon and argon bonding in first-row cations NeX+ and ArX+ (X = Li-Ne) The Journal of Physical Chemistry. 93: 3410-3418. DOI: 10.1021/J100346A008 |
0.503 |
|
| 1989 |
Frenking G, Koch W, Cremer D, Gauss J, Liebman JF. Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X = Li-Ne; n = 1,2) The Journal of Physical Chemistry. 93: 3397-3410. DOI: 10.1021/J100346A007 |
0.495 |
|
| 1989 |
Gauss J, Cremer D. Analytical differentiation of the energy contribution due to triple excitations in quadratic configuration interaction theory Chemical Physics Letters. 163: 549-554. DOI: 10.1016/0009-2614(89)85185-1 |
0.53 |
|
| 1989 |
FRENKING G, KOCH W, CREMER D, GAUSS J, LIEBMAN JF. ChemInform Abstract: Neon and Argon Bonding in First-Row Cations NeX+ and ArX+ (X: Li-Ne). Cheminform. 20. DOI: 10.1002/chin.198931002 |
0.449 |
|
| 1989 |
FRENKING G, KOCH W, CREMER D, GAUSS J, LIEBMAN JF. ChemInform Abstract: Helium Bonding in Singly and Doubly Charged First-Row Diatomic Cations HeXn+ (X: Li-Ne; n = 1, 2). Cheminform. 20. DOI: 10.1002/chin.198931001 |
0.437 |
|
| 1988 |
Frenking G, Koch W, Gauss J, Cremer D. Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation Journal of the American Chemical Society. 110: 8007-8016. DOI: 10.1021/Ja00232A009 |
0.474 |
|
| 1988 |
Cremer D. Pros and cons of σ -aromaticity Tetrahedron. 44: 7427-7454. DOI: 10.1016/S0040-4020(01)86238-4 |
0.365 |
|
| 1988 |
Cremer D, Gauss J, Cremer E. Strain in three-membered rings containing silicon: The inability of silicon to form flexible hybrid orbitals Journal of Molecular Structure: Theochem. 169: 531-561. DOI: 10.1016/0166-1280(88)80281-1 |
0.558 |
|
| 1988 |
Gauss J, Cremer D. Analytical differentiation of the energy contribution due to triple excitations in fourth-order Møller-Plesset perturbation theory Chemical Physics Letters. 153: 303-308. DOI: 10.1016/0009-2614(88)80145-3 |
0.541 |
|
| 1988 |
Gauss J, Cremer D. Analytical evaluation of energy gradients in quadratic configuration interaction theory Chemical Physics Letters. 150: 280-286. DOI: 10.1016/0009-2614(88)80042-3 |
0.307 |
|
| 1988 |
CREMER D, SCHMIDT T, GAUSS J, RADHAKRISHNAN TP. ChemInform Abstract: Formation of Dioxirane from Carbonyl Oxide Cheminform. 19. DOI: 10.1002/chin.198822173 |
0.389 |
|
| 1988 |
Cremer D, Schmidt T, Gauss J, Radhakrishnan TP. Formation of Dioxirane from Carbonyl Oxide Angewandte Chemie International Edition in English. 27: 427-428. DOI: 10.1002/Anie.198804271 |
0.518 |
|
| 1988 |
Cremer D, Schmidt T, Gauss J, Radhakrishnan TP. Zur Bildung von Dioxiran aus Carbonyloxid Angewandte Chemie. 100: 431-432. DOI: 10.1002/Ange.19881000330 |
0.433 |
|
| 1987 |
Cremer D, Hausen BM, Schmalle HW. Toward a rationalization of the sensitizing potency of substituted p-benzoquinones: reaction of nucleophiles with p-benzoquinones. Journal of Medicinal Chemistry. 30: 1678-81. PMID 3625712 DOI: 10.1021/Jm00392A027 |
0.33 |
|
| 1987 |
Adam W, Chan YY, Cremer D, Gauss J, Scheutzow D, Schindler M. Spectral and chemical properties of dimethyldioxirane as determined by experiment and ab initio calculations Journal of Organic Chemistry. 52: 2800-2803. DOI: 10.1021/Jo00389A029 |
0.513 |
|
| 1987 |
Koch W, Frenking G, Gauss J, Cremer D, Collins JR. Helium chemistry: theoretical predictions and experimental challenge Journal of the American Chemical Society. 109: 5917-5934. DOI: 10.1021/Ja00254A005 |
0.48 |
|
| 1987 |
Curtiss LA, Kraka E, Gauss J, Cremer D. Theoretical investigation of sodium and magnesium atom complexes with water The Journal of Physical Chemistry. 91: 1080-1084. DOI: 10.1021/J100289A015 |
0.534 |
|
| 1987 |
Gauss J, Cremer D. The IR spectra of carbonyl oxide and dioxirane: a theoretical investigation at a correlated level Chemical Physics Letters. 133: 420-424. DOI: 10.1016/0009-2614(87)87094-X |
0.525 |
|
| 1987 |
Cremer D, Schindler M. Energy, geometry and NMR chemical shifts of dimethyldioxirane Chemical Physics Letters. 133: 293-297. DOI: 10.1016/0009-2614(87)87070-7 |
0.392 |
|
| 1987 |
Gauss J, Cremer D. Implementation of analytical energy gradients at third- and fourth-order Møller-Plesset perturbation theory Chemical Physics Letters. 138: 131-140. DOI: 10.1016/0009-2614(87)80355-X |
0.521 |
|
| 1987 |
Cremer D, Thiel W. On the importance of size-consistency corrections in semiempirical MNDOC calculations Journal of Computational Chemistry. 8: 48-50. DOI: 10.1002/Jcc.540080106 |
0.345 |
|
| 1986 |
Cremer D, Gauss J. Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane carbon-carbon and carbon-hydrogen bond energies, 1,3 interactions, and .sigma.-aromaticity. Journal of the American Chemical Society. 108: 7467-77. PMID 22283242 DOI: 10.1021/Ja00284A004 |
0.546 |
|
| 1986 |
Koch W, Frenking G, Gauss J, Cremer D. Donor-acceptor interaction and the peculiar structures of dications. Journal of the American Chemical Society. 108: 5808-17. PMID 22175332 DOI: 10.1021/Ja00279A024 |
0.471 |
|
| 1986 |
Koch W, Frenking G, Gauss J, Cremer D, Sawaryn A, Schleyer PV. Structures, stabilities, and bonding in CBe2, C2Be, and C2Be2. Journal of the American Chemical Society. 108: 5732-7. PMID 22175320 DOI: 10.1021/Ja00279A012 |
0.542 |
|
| 1986 |
Koch W, Frenking G, Gauss J, Cremer D. Correction. Donor-Acceptor Interaction and the Peculiar Structures of Dications Journal of the American Chemical Society. 108: 8119-8119. DOI: 10.1021/Ja00285A604 |
0.47 |
|
| 1986 |
Cremer D, Kraka E, Gauss J, Bock CW. Theoretical determination of molecular structure and conformation. 19. Configurational changes of bridged annulenes: inversion at an ether oxygen atom Journal of the American Chemical Society. 108: 4768-4774. DOI: 10.1021/Ja00276A014 |
0.346 |
|
| 1986 |
Cremer D, Bock CW. Theoretical determination of molecular structure and conformation. 18. The formation of epoxides during the ozonolysis of alkenes Journal of the American Chemical Society. 108: 3375-3379. DOI: 10.1021/Ja00272A036 |
0.348 |
|
| 1986 |
Budzelaar PHM, Kraka E, Cremer D, Schleyer PvR. Long interbridgehead bonds in acceptor-substituted bicyclobutanes Journal of the American Chemical Society. 108: 561-567. DOI: 10.1021/Ja00264A001 |
0.304 |
|
| 1986 |
Cremer D, Gauss J. An unconventional scf method for calculations on large molecules Journal of Computational Chemistry. 7: 274-282. DOI: 10.1002/Jcc.540070305 |
0.531 |
|
| 1986 |
CREMER D, KRAKA E. ChemInform Abstract: Theoretical Determination of Molecular Structure and Conformation. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198618001 |
0.312 |
|
| 1985 |
Cremer D, Schmidt T, Bock CW. Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic? The Journal of Organic Chemistry. 50: 2684-2688. DOI: 10.1021/Jo00215A018 |
0.317 |
|
| 1985 |
Cremer D, Kraka E. Theoretical determination of molecular structure and conformation. 15. Three-membered rings: bent bonds, ring strain, and surface delocalization Journal of the American Chemical Society. 107: 3800-3810. DOI: 10.1021/Ja00299A009 |
0.376 |
|
| 1985 |
Hoffmann RW, Ditrich K, Froech S, Cremer D. On the stereochemistry of the aldol-addition Tetrahedron. 41: 5517-5524. DOI: 10.1016/S0040-4020(01)91352-3 |
0.303 |
|
| 1985 |
TUECKMANTEL W, ANDREE G, SEIDEL A, SCHMICKLER H, LEX J, KRAKA E, HAUG M, CREMER D, VOGEL E. ChemInform Abstract: 3,8-Methanoaza[10]annulen (Homoisochinolin). Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198545224 |
0.417 |
|
| 1985 |
Cremer D, Kraka E. Theoretical determination of molecular structure and conformation. 16. Substituted cyclopropanes - an electron density model of substituent-ring interactions Journal of the American Chemical Society. 107: 3811-3819. DOI: 10.1002/Chin.198542058 |
0.344 |
|
| 1985 |
Blackburn C, Childs RF, Cremer D, Gauss J. Stereomutation of methoxycarbenium ions. 2. Experimental evidence for an inversion process Journal of the American Chemical Society. 107: 2442-2448. DOI: 10.1002/Chin.198534073 |
0.444 |
|
| 1985 |
BLACKBURN C, CHILDS RF, CREMER D, GAUSS J. ChemInform Abstract: STEREOMUTATION OF METHOXYCARBENIUM IONS. 2. EXPERIMENTAL EVIDENCE FOR AN INVERSION PROCESS Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198534073 |
0.383 |
|
| 1985 |
Cremer D, Gauss J, Childs RF, Blackburn C. Stereomutation of methoxycarbenium ions. 1. An investigation of the mechanism in gaseous and solution phases Journal of the American Chemical Society. 107: 2435-2441. DOI: 10.1002/Chin.198534072 |
0.442 |
|
| 1985 |
CREMER D, GAUSS J, CHILDS RF, BLACKBURN C. ChemInform Abstract: STEREOMUTATION OF METHOXYCARBENIUM IONS. 1. AN INVESTIGATION OF THE MECHANISM M IN GASEOUS AND SOLUTION PHASES Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198534072 |
0.379 |
|
| 1985 |
Cremer D, Dick B, Christen D. Theoretical Determination Of Molecular Structure And Conformation. Part 12. Puckering Of 1,3,5-Cycloheptatriene, 1H-Azepine, Oxepine And Their Norcaradienic Valence Tautomers Cheminform. 16. DOI: 10.1002/Chin.198512072 |
0.308 |
|
| 1985 |
VOGEL E, TUECKMANTEL W, SCHLOEGL K, WIDHALM M, KRAKA E, CREMER D. ChemInform Abstract: CONFIGURATIONAL STABILITY OF SYN/ANTI-ISOMERIC BRIDGED (14)ANNULENE WITH AN ANTHRACENE PERIMETER Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198509273 |
0.443 |
|
| 1985 |
Tückmantel W, Andree G, Seidel A, Schmickler H, Lex J, Kraka E, Haug M, Cremer D, Vogel E. 3,8‐Methanoaza[10]annulene (Homoisoquinoline) Angewandte Chemie International Edition in English. 24: 592-594. DOI: 10.1002/Anie.198505921 |
0.472 |
|
| 1984 |
Gleiter R, Bartetzko R, Cremer D. Electronic structure of 1,5-dithia-2,4,6,8-tetraazocine. Model calculations and spectroscopic investigations Journal of the American Chemical Society. 106: 3437-3442. DOI: 10.1021/Ja00324A009 |
0.312 |
|
| 1984 |
Vogel E, Tuckmantel W, Schögl K, Widhalm M, Kraka E, Cremer D. Zur konfigurativen stabilität syn/anti-isomerer überbrückter [14]annulene mit anthracen-perimeter Tetrahedron Letters. 25: 4925-4928. DOI: 10.1016/S0040-4039(01)91260-2 |
0.448 |
|
| 1984 |
Cremer D, Dick B, Christeu D. Theoretical determination of molecular structure and conformation Journal of Molecular Structure: Theochem. 110: 277-291. DOI: 10.1016/0166-1280(84)80077-9 |
0.381 |
|
| 1984 |
Cremer D, Kraka E. Chemical Bonds without Bonding Electron Density — Does the Difference Electron‐Density Analysis Suffice for a Description of the Chemical Bond? Angewandte Chemie International Edition in English. 23: 627-628. DOI: 10.1002/Anie.198406271 |
0.333 |
|
| 1984 |
von Ragué Schleyer P, Budzelaar PHM, Cremer D, Kraka E. Puckered Structures of 1,3‐Dihydro‐1,3‐diboretes and Bicyclobutane‐2,4‐dione: Nonplanar Hückel 2π‐Electron Aromatic Molecules Angewandte Chemie International Edition in English. 23: 374-375. DOI: 10.1002/Anie.198403741 |
0.337 |
|
| 1984 |
Cremer D, Gauss J, von Ragué Schleyer P, Budzelaar PHM. 1,2-Dihydroborete: Structure of a Potential Homoaromatic System Angewandte Chemie International Edition in English. 23: 370-371. DOI: 10.1002/Anie.198403701 |
0.461 |
|
| 1983 |
Cremer D. Theoretical Determination of Molecular Structure and Conformation. XI. The Puckering of Oxolanes Israel Journal of Chemistry. 23: 72-84. DOI: 10.1002/Ijch.198300010 |
0.398 |
|
| 1982 |
Cremer D. Thermochemical data from ab initio calculations. II. Total correlation energies, Schrödinger energies, and theoretical heats of formation Journal of Computational Chemistry. 3: 165-177. DOI: 10.1002/Jcc.540030207 |
0.346 |
|
| 1982 |
Cremer D. Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree–Fock limit energies Journal of Computational Chemistry. 3: 154-164. DOI: 10.1002/Jcc.540030206 |
0.324 |
|
| 1981 |
Cremer D. Theoretical determination of molecular structure and conformation. 9. Ozonolysis of fluoroalkenes Journal of the American Chemical Society. 103: 3633-3638. DOI: 10.1021/Ja00403A003 |
0.3 |
|
| 1981 |
Cremer D. Theoretical determination of molecular structure and conformation. 8. Energetics of the ozonolysis reaction. Primary ozonide vs. carbonyl oxide control of stereochemistry Journal of the American Chemical Society. 103: 3627-3633. DOI: 10.1021/Ja00403A002 |
0.314 |
|
| 1981 |
Cremer D. Theoretical determination of molecular structure and conformation. 7. Stereoselectivity of the ozonolysis reaction Journal of the American Chemical Society. 103: 3619-3626. DOI: 10.1021/Ja00403A001 |
0.328 |
|
| 1981 |
Krogh-Jespersen K, Cremer D, Dill JD, Pople JA, Schleyer PR. Aromaticity in small rings containing boron and carbon, ((CH)2(BH)n, n = 1,2): comarisons with isoelectronic carbocations. The decisive roles of orbital mixing and nonbonded 1,3-interactions in the structures of four-membered rings Journal of the American Chemical Society. 103: 2589-2594. DOI: 10.1021/Ja00400A018 |
0.488 |
|
| 1981 |
Block E, Penn RE, Bazzi AA, Cremer D. The “syn-effect” in sulfines and carbonyl oxides: Conformational preferences of CH3CHSO and CH3CHOO Tetrahedron Letters. 22: 29-32. DOI: 10.1016/0040-4039(81)80032-9 |
0.336 |
|
| 1981 |
Cremer D, Dorofeeva OV, Mastryukov VS. Theoretical determination of molecular structure and conformation: Part X. Geometry and puckering potential of azetidine, (CH2)3NH, combination of electron diffraction and ab initio studies Journal of Molecular Structure. 75: 225-240. DOI: 10.1016/0022-2860(81)85237-4 |
0.413 |
|
| 1981 |
Cremer D. The role of correlation in calculations on 1,2-difluoroethylenes. The cis-trans energy difference Chemical Physics Letters. 81: 481-485. DOI: 10.1016/0009-2614(81)80446-0 |
0.329 |
|
| 1981 |
Cremer D, Dorofeeva OV, Mastryukov VS. Theoretical Determination Of Molecular Structure And Conformation. Part X. Geometry And Puckering Potential Of Azetidine, (Ch2)3Nh, Combination Of Electron Diffraction And Ab Initio Studies Cheminform. 12. DOI: 10.1002/Chin.198150084 |
0.337 |
|
| 1980 |
Apeloig Y, Collins JB, Cremer D, Bally T, Haselbach E, Pople JA, Chandrasekhar J, Schleyer PVR. Theoretical study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations, unusually stable vinyl cations The Journal of Organic Chemistry. 45: 3496-3501. DOI: 10.1021/Jo01305A025 |
0.345 |
|
| 1979 |
Cremer D. Theoretical determination of molecular structure and conformation. IV. Electronic effects influencing the stability of methyl substituted primary ozonidesa),b) Journal of Chemical Physics. 70: 1911-1927. DOI: 10.1063/1.437670 |
0.362 |
|
| 1979 |
Cremer D. Theoretical determination of molecular structure and conformation. III. The pseudorotation surface of 1,2,3‐trioxolane and 1,2,4‐trioxolane Journal of Chemical Physics. 70: 1898-1910. DOI: 10.1063/1.437669 |
0.383 |
|
| 1979 |
Cremer D. Theoretical determination of molecular structure and conformation. 6. The Criegee intermediate. Evidence for a stabilization of its syn form by alkyl substituents Journal of the American Chemical Society. 101: 7199-7205. DOI: 10.1021/Ja00518A013 |
0.332 |
|
| 1979 |
Krogh-Jespersen K, Cremer D, Poppinger D, Pople JA, Schleyer PvR, Chandrasekhar J. Molecular orbital theory of the electronic structure of molecules. 39. Highly unusual structures of electron-deficient carbon compounds. Reversal of van't Hoff stereochemistry in BBC ring systems Journal of the American Chemical Society. 101: 4843-4851. DOI: 10.1021/Ja00511A011 |
0.525 |
|
| 1978 |
Krogh-Jespersen K, Schleyer PvR, Pople JA, Cremer D. Nonplanar structures of cyclobutadiene dications Journal of the American Chemical Society. 100: 4301-4302. DOI: 10.1021/Ja00481A048 |
0.446 |
|
| 1978 |
KROGH-JESPERSEN K, SCHLEYER PVR, POPLE JA, CREMER D. ChemInform Abstract: NONPLANAR STRUCTURES OF CYCLOBUTADIENE DICATIONS Chemischer Informationsdienst. 9. DOI: 10.1002/chin.197839066 |
0.392 |
|
| 1978 |
Guenther H, Skyoukh A, Cremer D, Frisch K-. Proton Resonance Spectroscopy Of Unsaturated Ring Systems, Xxv. The Benzene Nucleus As A Probe For The Π-Electronic Structure Of Annulenes, Part Ii- Experimental Data For Benzoannulene Ions Cheminform. 9. DOI: 10.1002/Chin.197826057 |
0.303 |
|
| 1977 |
Cremer D. Ab initio calculations of the equilibrium structure of cyclobutane Journal of the American Chemical Society. 99: 1307-1309. DOI: 10.1021/Ja00447A004 |
0.348 |
|
| 1977 |
Günther H, Schmickler H, Günther M, Cremer D. 3J(HH)Pμ,ν correlation for planar 7‐membered cyclic π‐systems—structural effects on 3J(HH) Magnetic Resonance in Chemistry. 9: 420-425. DOI: 10.1002/Mrc.1270090711 |
0.366 |
|
| 1977 |
Cremer D. Ab Initio Calculations Of The Equilibrium Structure Of Cyclobutane Cheminform. 8. DOI: 10.1002/Chin.197721057 |
0.348 |
|
| 1977 |
CREMER D, BINKLEY JS, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS. 25. ONFORMATIONS OF METHYL- AND FLUORO-SUBSTITUTED CYCLOPENTANES A D CYCLOHEXANES Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/CHIN.197705067 |
0.455 |
|
| 1976 |
Cremer D, Binkley JS, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. 25. Conformations of methyl- and fluoro-substituted cyclopentanes and cyclohexanes Journal of the American Chemical Society. 98: 6836-6839. DOI: 10.1021/Ja00438A011 |
0.459 |
|
| 1975 |
Cremer D, Pople JA. Molecular orbital theory of the electronic structure of organic compounds. XXIII. Pseudorotation in saturated five-membered ring compounds Journal of the American Chemical Society. 97: 1358-1367. DOI: 10.1021/ja00839a012 |
0.437 |
|
| 1975 |
Cremer D, Pople JA. General definition of ring puckering coordinates Journal of the American Chemical Society. 97: 1354-1358. DOI: 10.1021/Ja00839A011 |
0.47 |
|
| 1975 |
CREMER D, POPLE JA. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 23, PSEUDOROTATION IN SATURATED FIVE-MEMBERED RING COMPOUNDS Chemischer Informationsdienst. 6. DOI: 10.1002/CHIN.197522111 |
0.442 |
|
| 1975 |
CREMER D, POPLE JA. ChemInform Abstract: A GENERAL DEFINITION OF RING PUCKERING COORDINATES Chemischer Informationsdienst. 6. DOI: 10.1002/chin.197522110 |
0.412 |
|
| 1975 |
ALSCHER A, BREMSER W, CREMER D, GUENTHER H, SCHMICKLER H, STURM W, VOGEL E. ChemInform Abstract: PROTONENRESONANZ-SPEKTROSKOPIE UNGESAETTIGTER RINGSYSTEME 21. MITT. UEBERBRUECKTE (14)ANNULENE MIT ANTHRACENPERIMETER Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197516076 |
0.418 |
|
| 1975 |
CREMER D, BINKLEY JS, POPLE JA, HEHRE WJ. ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 21, ROTATIONAL POTENTIALS FOR GEMINAL METHYL GROUPS Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197502104 |
0.449 |
|
| 1975 |
Alscher A, Bremser W, Cremer D, Günther H, Schmickler H, Sturm W, Vogel E. Protonenresonanz-Spektroskopie ungesättigter Ringsysteme, XXI. Überbrückte [14]Annulene mit Anthracenperimeter Chemische Berichte. 108: 640-656. DOI: 10.1002/Cber.19751080230 |
0.453 |
|
| 1974 |
Cremer D, Binkley JS, Pople JA, Hehre WJ. Molecular orbital theory of the electronic structure of organic compounds. XXI. Rotational potentials for germinal methyl groups Journal of the American Chemical Society. 96: 6900-6903. DOI: 10.1021/Ja00829A015 |
0.443 |
|
| 1972 |
Cremer D, Günther H. Protonenresonanz-Spektroskopie ungesättigter Ringsysteme, XVII1) Der Benzolkern als Sonde für die π-Elektronen-Struktur von Annulenen Justus Liebigs Annalen Der Chemie. 763: 87-108. DOI: 10.1002/Jlac.19727630111 |
0.301 |
|
| 1972 |
VOGEL E, ALTENBACH H, CREMER D. ChemInform Abstract: 1,4-DIOXOCIN Chemischer Informationsdienst. 3: no-no. DOI: 10.1002/Chin.197252316 |
0.413 |
|
| 1971 |
Günther H, Klose H, Cremer D. 1H-NMR-Studien zur Rotationsisomerie im Vinylcyclopropan-System, I Eine modifizierte Karplus-Kurve Chemische Berichte. 104: 3884-3897. DOI: 10.1002/Cber.19711041219 |
0.306 |
|
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