Dieter Cremer, PhD - Publications

Affiliations: 
Southern Methodist University, Dallas, TX, United States 
Area:
Theoretical Chemistry
Website:
http://smu.edu/chemistry/cremer.asp

73 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any innacuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.4
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  0.4
2018 Tao Y, Tian C, Verma N, Zou W, Wang C, Cremer D, Kraka E. Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis. Journal of Chemical Theory and Computation. PMID 29634270 DOI: 10.1021/acs.jctc.7b01171  0.4
2017 Tao Y, Zou W, Cremer D, Kraka E. Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity. Journal of Computational Chemistry. PMID 29143968 DOI: 10.1002/jcc.25109  0.4
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  0.4
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  0.4
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  0.4
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  0.4
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  0.4
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  0.4
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  0.4
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  0.4
2016 Setiawan D, Kalescky R, Kraka E, Cremer D. Correction to Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter. Inorganic Chemistry. PMID 27008470 DOI: 10.1021/acs.inorgchem.6b00665  0.4
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  0.4
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  0.4
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  0.4
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  0.4
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  0.4
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  0.4
2015 Cremer D, Kraka E. Preface: 25th Austin Symposium on Molecular Structure and Dynamics. The Journal of Physical Chemistry. A. 119: 1443-5. PMID 25739644 DOI: 10.1021/jp512702z  0.4
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  0.4
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  0.4
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  0.4
2014 Kalescky R, Kraka E, Cremer D. New approach to Tolman's electronic parameter based on local vibrational modes. Inorganic Chemistry. 53: 478-95. PMID 24320732 DOI: 10.1021/ic4024663  0.4
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  0.4
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  0.4
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  0.4
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  0.4
2014 Kraka E, Cremer D. Enediynes, enyne-allenes, their reactions, and beyond Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 285-324. DOI: 10.1002/WCMS.1174  0.4
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  0.4
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  0.4
2013 Guo Z, Kraka E, Cremer D. Description of local and global shape properties of protein helices. Journal of Molecular Modeling. 19: 2901-11. PMID 23529181 DOI: 10.1007/s00894-013-1819-7  0.4
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  0.4
2013 Zou W, Kalescky R, Kraka E, Cremer D. Relating normal vibrational modes to local vibrational modes: benzene and naphthalene. Journal of Molecular Modeling. 19: 2865-77. PMID 23263358 DOI: 10.1007/s00894-012-1697-4  0.4
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  0.4
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  0.4
2012 Zou W, Kalescky R, Kraka E, Cremer D. Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme. The Journal of Chemical Physics. 137: 084114. PMID 22938225 DOI: 10.1063/1.4747339  0.4
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: 4931-4943. DOI: 10.1021/ct300631s  0.4
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  0.4
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  0.4
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  0.4
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  0.4
2010 Kraka E, Larsson JA, Cremer D. Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes Computational Spectroscopy: Methods, Experiments and Applications. 105-149. DOI: 10.1002/9783527633272.ch4  0.4
2010 Cremer D, Kraka E. From molecular vibrations to bonding, chemical reactions, and reaction mechanism Current Organic Chemistry. 14: 1524-1560.  0.4
2009 Ranganathan S, Izotov D, Kraka E, Cremer D. Description and recognition of regular and distorted secondary structures in proteins using the automated protein structure analysis method. Proteins. 76: 418-38. PMID 19205025 DOI: 10.1002/prot.22357  0.4
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  0.4
2009 Li W, Hwang DJ, Cremer D, Joo H, Kraka E, Kim J, Ross CR, Nguyen VQ, Dalton JT, Miller DD. Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives. Chirality. 21: 578-83. PMID 18726944 DOI: 10.1002/chir.20642  0.4
2009 Kraka E, Filatov M, Cremer D. Comparison of gold bonding with mercury bonding Croatica Chemica Acta. 82: 233-243.  0.4
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  0.4
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 Kraka E, Tuttle T, Cremer D. Design of a new warhead for the natural enediyne dynemicin A. An increase of biological activity. The Journal of Physical Chemistry. B. 112: 2661-70. PMID 18269275 DOI: 10.1021/jp0773536  0.4
2007 Quapp W, Kraka E, Cremer D. Finding the transition state of quasi-barrierless reactions by a growing string method for newton trajectories: application to the dissociation of methylenecyclopropene and cyclopropane. The Journal of Physical Chemistry. A. 111: 11287-93. PMID 17705351 DOI: 10.1021/jp070736j  0.4
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  0.4
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  0.4
2006 Stearns JA, Zwier TS, Kraka E, Cremer D. Experimental and computational study of the ultraviolet photolysis of vinylacetylene. Part II. Physical Chemistry Chemical Physics : Pccp. 8: 5317-27. PMID 19810410 DOI: 10.1039/b609285c  0.4
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  0.4
2006 Patil R, Li W, Ross CR, Kraka E, Cremer D, Mohler ML, Dalton JT, Miller DD. Cesium fluoride and tetra-n-butylammonium fluoride mediated 1,4-N-->O shift of disubstituted phenyl ring of a bicalutamide derivative. Tetrahedron Letters. 47: 3941-3944. PMID 18079983 DOI: 10.1016/j.tetlet.2006.03.154  0.4
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  0.4
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  0.4
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  0.04
2004 Gräfenstein J, Cremer D. Systematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP method. Magnetic Resonance in Chemistry : Mrc. 42: S138-57. PMID 15366049 DOI: 10.1002/mrc.1452  0.01
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  0.4
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  0.4
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  0.4
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  0.72
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  0.4
2002 Plesnicar B, Cerkovnik J, Tuttle T, Kraka E, Cremer D. Evidence for the HOOO(-) anion in the ozonation of 1,3-dioxolanes: hemiortho esters as the primary products. Journal of the American Chemical Society. 124: 11260-1. PMID 12236727  0.4
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  0.4
1998 Marquardt R, Balster A, Sander W, Kraka E, Cremer D, Radziszewski JG. p-Benzyne. Angewandte Chemie (International Ed. in English). 37: 955-958. PMID 29711494 DOI: 10.1002/(SICI)1521-3773(19980420)37:7<955::AID-ANIE955>3.0.CO;2-T  0.4
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  0.4
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  1
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  1
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  1
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