List of Publications (2009-2019)

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The PDF copies provided on this page are for preview only. For copyright reasons, you are not allowed to download them. If you wish to get a copy of any of the publications, please contact Elfi Kraka and specify your e-mail address. We will be happy to send you a hard-copy of the publication.

Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives.
W. Li, D. J. Hwang, D. Cremer, H. Joo, E. Kraka, J. Kim, C. R. Ross II, V. Q. Nguyen, J. T. Dalton, and D. D. Miller
Chirality, 21, 578 – 83 (2009).
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Comparison of Gold Bonding with Mercury Bonding.
E. Kraka, M. Filatov, and D. Cremer
Croatica Chim. Acta, 82, 233 - 243 (2009); in honor of Prof. Z. Maksic.
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Characterization of CF bonds with multiple-bond character: bond lengths, stretching force constants, and bond dissociation energies.
E. Kraka and D. Cremer
Chem. Phys. Chem. 10, 686-98 (2009).
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The self-interaction error and the description of non-dynamic electron correlation in density functional theory.
J. Grafenstein and D. Cremer
Theor. Chem. Acc., 123, 171-82 (2009).
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Description and recognition of regular and distorted secondary structures in proteins using the automated structure analysis method
S. Ranganathan, D. Izotov, E. Kraka, and D. Cremer
Proteins, 76, 418-38 (2009).
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An efficient algorithm for the density-functional theory treatment of dispersion interactions.
J. Grafenstein and D. Cremer
J. Chem. Phys. 130, 124105 (2009).
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Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States,
E. Kraka and D. Cremer,
Acc. Chem. Res., 43, 591-601 (2010).
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From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism,
D. Cremer and E. Kraka,
Curr. Org. Chem., 14, 1524-1560 (2010).
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Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes in Vibrational Modes in Computational IR Spectroscopy,
E. Kraka, JA Larsson and D. Cremer,
J. Grunenberg, Ed.; Wiley, New York, 2010, p.105-149.
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A stunning example for a spontaneous reaction with a complex mechanism: the vinylidene-acetylene cycloaddition reaction,
E. Kraka H. Joo and D. Cremer
Mol. Phys. 19-20, 2667-2685 (2010).
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Møller-Plesset Perturbation Theory, From Small Molecule Methods to Methods for Thousand of Atoms,
D. Cremer
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, New York, 2011.
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Reaction Path Hamiltonian and the Unified Reaction Valley Approach,
E. Kraka,
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, New York, 2011.
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An improved algorithm for the normalized elimination of the small-component method,
W. Zou, M. Filatov, and D. Cremer,
Theor. Chem. Acc. 130, 633–644 (2011).
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New Way of Describing Static and Dynamic Deformations of the Jahn-Teller Type in Ring Molecules,
W. Zou and D. Cremer,
J. Phys. Chem. A, 115, 8731-8742 (2011).
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Development and application of the analytical energy gradient for the normalized elimination of the small component method,
W. Zou, M. Filatov, and D. Cremer,
J. Chem. Phys. 134, 244117.1-11 (2011).
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Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism,
M. Filatov, W. Zou, and D. Cremer,
J. Chem. Phys. A, 116, 3481-3486 (2012) dx.doi.org/10.1021/jp301224u.
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Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism,
M. Filatov, W. Zou, and D. Cremer,
J. Chem. Theory Comput. 8, 875-882 (2012) dx.doi.org/10.1021/ct2008632.
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A Comprehensive Analysis of Hydrogen Bond Interactions Based on Local Vibrational Modes,
M. Freindorf, E. Kraka, and D. Cremer,
Int. J. Quant. Chem. 112, 3174-3187 (2012) DOI: 10.1002/qua.24118.
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Bondpseudorotation, Jahn-Teller, and Pseudo-Jahn-Teller Effects in the Cyclopentadienyl Cation and its Pentahalogeno Derivatives,
W. Zou, M. Filatov, and D. Cremer,
Int. J. Quant. Chem. 112, 3277-3288 (2012) DOI: 10.1002/qua.24116.
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Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method,
W. Zou, M. Filatov, and D. Cremer,
J. Chem. Theory Comput. 8, 2617 (2012), dx.doi.org/10.1021/ct300127e.
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Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism,
M. Filatov, W. Zou, and D. Cremer,
J. Chem. Phys. 137, 054113 (2012); doi: dx.doi.org/10.1063/1.4742175.
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Analytic calculation of second-order electric response properties with the Normalized Elimination of the Small Component (NESC) method,
W. Zou, M. Filatov, and D. Cremer,
J. Chem. Phys. 137, 084108 (2012); doi: 10.1063/1.4747335.
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Relating Normal Vibrational Modes to Local Vibrational Modes with the help of an Adiabatic Connection Scheme,
W. Zou, R. Kalescky, E. Kraka, and D. Cremer,
J. Chem. Phys. 137, 084114 (2012); doi: 10.1063/1.4747339.
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Energetics and Mechanism of the Hydrogenation of XH_n for Group IV to Group VII Elements X,
E. Kraka, W. Zou, M. Freindorf, and D. Cremer,
J. Chem. Theory Comput, 8, 4931-4943 (2012).
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Verification and Quantification of the Hammond-Leffler Postulate,
D. Cremer and E. Kraka ,
Rev. Proc. Quim., 2012, 27-30 (2012).
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On the isotope anomaly of nuclear quadrupole coupling in molecules,
M. Filatov, W. Zou, and D. Cremer ,
J. Chem. Phys. 137, 131102 (2012); doi: 10.1063/1.4757568.
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Weaker Bonds with Shorter Bond Lengths,
E. Kraka and D. Cremer,
Rev. Proc. Quim. 2012, 39-42 (2012).
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Local Vibrational Modes of the Water Dimer - Comparison of Theory and Experiment,
R. Kalescky, W. Zou, E. Kraka, and D. Cremer,
Chem. Phys. Lett., 554, 243-247 (2012).
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From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach,
D. Cremer,
WIREs Comput. Mol. Sci. 3, 482-503 (2013).
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Chiral Discrimination by Vibrational Spectroscopy Utilizing Local Modes,
E. Kraka, M. Freindorf, and D. Cremer,
Chirality, 25, 185-196 (2013).
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Relating normal vibrational modes to local vibrational modes: benzene and naphthalene,
W. Zou, R. Kalescky, E. Kraka, and D. Cremer,
J. Mol. Model. 19, 2865-2877 (2012).
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Removal of Mercury from the Environment - A Quantumchemical Study with the Normalized Elimination of the Small Component (NESC) Method,
W. Zou, M. Filatov, D. Atwood, and D. Cremer,
Inorg. Chem., 52, 2497-2504 (2013).
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Description of Local and Global Properties of Protein Helices,
Z. Guo, E. Kraka, and D. Cremer,
J. Mol. Model. 19, 2901-2911 (2013).
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Improved Predictor−Corrector Integrators For Evaluating Reaction Path Curvature,
H. P. Hratchian and E. Kraka,
J. Chem. Theor. Comput., 9, 1481-1488 (2013).
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Spin-orbit coupling calculations with the two-component Normalized Elimination of the Small Component method,
M. Filatov, W. Zou, and D. Cremer,
J. Chem. Phys. 139, 014106 (2013).
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Local Vibrational Modes of the Formic Acid Dimer - The Strength of the Double H-Bond,
R. Kalescky, E. Kraka and D. Cremer,
Mol. Phys. 111, 1497-1510 (2013).
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Nearly Degenerate Isomers of C(BH)₂: Cumulene, Carbene, or Carbone?
S. R. Barua, W. D. Allen, E. Kraka, P. Jerabek, R. Sure, and G. Frenking,
Chem. Eur. J. 19, 5941-15954 (2013).
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Identification of the Strongest Bond in Chemistry,
R. Kalescky, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 117, 8981-8995 (2013).
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Relativistic calculation of hyperfine parameters of mercury compounds,
W. Zou, M. Filatov, and D. Cremer,
Curr. Inorg. Chem. Rev., 3, 284-290 (2013).
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Exploring Bonding in Heavy Atom Chemistry with Dirac-exact Methods,
W. Zou, M. Filatov, and D. Cremer,
Curr. Inorg. Chem. Rev., 3, 220-234 (2013).
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Enediynes, Enyne-Allenes, Their Reactions, and Beyond,
E. Kraka and D. Cremer,
WIREs Comput. Mol. Sci. 4, 285 - 324 (2013).
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The Mechanism of the Cycloaddition Reaction of 1,3-Dipole Molecules with Acetylene - An Investigation with the Unified Reaction Valley Approach,
M. Freindorf, T. Sexton, E. Kraka, and D. Cremer,
Theor. Chem. Acc. 133, 1423.1-1423.18 (2014).
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Description of Bond Pseudorotation, Bond Pseudolibration, and Ring Pseudoinversion Processes caused by the Pseudo-Jahn-Teller Effect: Fluoro-Derivatives of the Cyclopropane Radical Cation,
W. Zou and D. Cremer,
Aust. J. Chem., 67, 435-443 (2014).
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Calculation of Response Properties with the Normalized Elimination of the Small Component Method,
M. Filatov, W. Zou, and D. Cremer,
Int. J. Quant. Chem., 114, 993 - 1005 (2014).
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Description of Aromaticity with the help of Vibrational Spectroscopy: Anthracene and Phenanthrene,
R. Kalescky, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 118, 223-237 (2014).
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Vibrational properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations,
R. Kalescky, W. Zou, E. Kraka, and D. Cremer,
Aust. J. Chem., 67, 426-434 (2014).
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A New Approach to Tolman's Electronic Parameter Based on Local Vibrational Modes,
R. Kalescky, E. Kraka, and D. Cremer,
Inorg. Chem., 53, 478–495 (2014).
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Dirac-exact relativistic methods: The Normalized Elimination of the Small Component Method,
D. Cremer, W. Zou, and M. Filatov,
WIREs Comput. Mol. Sci., 4, 436 – 467 (2014).
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Properties of Local Vibrational Modes: The Infrared Intensity,
W. Zou and D. Cremer,
Theor. Chem. Acc., 133, 1451-1 -1451-15 (2014).
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Are Carbon-Halogen Double and Triple Bonds Possible?,
R. Kalescky, E. Kraka, and D. Cremer,
Int. J. Quant. Chem. 114, 1060 – 1072 (2014).
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Accurate Determination of the Binding Energy of the Formic Acid Dimer – The Importance of Geometry Relaxation,
R. Kalescky, E. Kraka, and D. Cremer,
J. Chem. Phys., 140, 084315-1 - 8 (2014).
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Quantitative Assessment of the Multiplicity of Carbon-Halogen Bonds: Carbenium and Halonium Ions with F, Cl, Br, I.,
R. Kalescky, W. Zou, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 118, 1948-1963 (2014).
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Removal of Selenite from Water using a Synthetic Dithiolate – An Experimental and Quantum Chemical Investigation,
D. Burriss, W. Zou, D. Cremer, J. Walrod, D. Atwood,
Inorg. Chem., 53, 4010 – 4021 (2014).
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Pseudorotational Landscape of Seven-Membered Rings: The Most Stable Chair and Twist-Boat Conformers of ε-Caprolactone,
M. K. Jahn, D. A. Dewald, M. Vallejo-López, E. J. Cocinero, A. Lesarri, W. Zou, D. Cremer, and J. Grabow,
Chem. Eur. J, 20, 1-7 (2014).
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Description of pnicogen bonding with the help of vibrational spectroscopy - The missing link between theory and experiment,
D. Setiawan, E. Kraka, and D. Cremer,
Chem. Phys. Lett., 614, 136-142 (2014).
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The 25th Austin Symposium on Molecular Structure and Dynamics,
D. Cremer and E. Kraka,
J. Phys. Chem. A., 119, 1443-1445 (2014).
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Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As.,
D. Setiawan, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 119, 1642-1656 (2014).
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11,11-Dimethyl-1,6-methano[10]annulene - An Annulene with an Ultralong CC Bond or a Fluxional Molecule?,
A. Humason, W. Zou, and D. Cremer,
J. Phys. Chem. A, 119, 1666-1682 (2014).
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Analytical Energy Gradient for the Two-component Normalized Elimination of the Small Component (NESC) Method,
W. Zou, M. Filatov, and D. Cremer,
J. Chem. Phys, 142, 214106.1-11 (2015).
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Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides,
D. Setiawan, E. Kraka, and D. Cremer,
J. Phys. Chem A, 119, 9541−9556 (2015).
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Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding,
Z. Guo and D. Cremer,
Rev. Comp. Chem. Vol. 29, 369-438 (2016).
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C₂ in a Box: Determining its Intrinsic Bond Strength for the X¹Σ⁺_g Ground State,
W. Zou and D. Cremer,
Chem. Eur. J., 22, 4087-4097 (2016).
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Solving the pericyclic - pseudopericyclic puzzle in the ringclosure reactions of 1,2,4,6-heptatetraene derivatives,
C. S. López, O. Nieto Faza, M. Freindorf, E. Kraka, and D. Cremer,
J. Org. Chem., 81, 404−414 (2016).
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Reevaluation of the Bond Length - Bond Strength Rule: The Stronger Bond is not always the Shorter Bond,
D. Setiawan, E. Kraka, and D. Cremer,
J. Comp. Chem., 37, 130-142 (2016).
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A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach,
W. Zou, T. Sexton, E. Kraka, M. Freindorf, and D. Cremer,
J. Chem. Theory Comput., 12, 650–663 (2016).
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A Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter,
D. Setiawan, R. Kalescky, E. Kraka, and D. Cremer,
J. Inorg. Chem., 55, 2332–2344 (2016).
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The Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation,
T. Sexton, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 120, 1097-1111 (2016).
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B−H, π Interaction: A New Type of Nonclassical Hydrogen Bonding,
X. Zhang, H. Dai, H. Yan, W. Zou, and D. Cremer,
J. Am. Chem. Soc., 138, 4334−4337 (2016).
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A mechanistic study of ß-hydride eliminations in Au(I) and Au(III) complexes based on features of the reaction valley,
M. C. Reis, C. Silva López, E. Kraka, D. Cremer, and O. Nieto Faza,
Inorg. Chem., 55, 8636-8645 (2016).
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Super-pnicogen bonding in the radical anion of the fluorophosphine dimer,
D. Setiawan and D. Cremer,
Chem. Phys. Lett., 662, 182-187 (2016).
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Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy,
D. Setiawan, E. Kraka, and D. Cremer,
J. Org. Chem., 81, 9669–9686 (2016).
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The Intrinsic Strength of the Halogen Bond: Electrostatic and Covalent Contributions Described by Coupled Cluster Theory,
V. Oliveira, E. Kraka, and D. Cremer,
Phys. Chem. Chem. Phys., 18, 33031-33046 (2016).
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Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method,
T. Yoshizawa, W. Zou, and D. Cremer,
J. Chem. Phys. 145, 184104.1-184104.14 (2016).
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A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene: Solution of a Mechanistic Puzzle,
T. Sexton, M. Freindorf, E. Kraka, and D. Cremer,
J. Phys. Chem. A., 120, 8400–8418 (2016).
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Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy,
V. Oliveira, E. Kraka, and D. Cremer,
Inorg. Chem., 56, 488-502 (2017).
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The Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?,
Y. Tao, W. Zou, J. Jia, W. Li, and D. Cremer,
J. Theory Comp. Chem., 13, 55-76 (2017), DOI: 10.1021/acs.jctc.6b00735.
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Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method,
T. Yoshizawa, W. Zou, and D. Cremer,
J. Chem. Phys., 146, 134109.1 - 134109.9 (2017).
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The Peculiar Role of the Au₃ Unit in Au_m Clusters: ó-Aromaticity of the Au₅Zn⁺ Ion,
Y. Li, V. Oliveira, C. Tang, D. Cremer, C. Liu, and J. Ma,
Inorg. Chem., 56, 5793-5803 (2017).
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Generalization of the Tolman electronic parameter: the metal - ligand electronic parameter and the intrinsic strength of the metal-ligand bond,
D. Cremer and E. Kraka,
Dalton Trans., 46, 8323-8338 (2017).
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Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes,
V. Oliveira, and D. Cremer,
Chem. Phys. Lett., 681, 56-63 (2017).
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The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy,
V. Oliveira, D. Cremer, and E. Kraka,
J. Phys. Chem. A., 121, 6845-6862 (2017).
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Strengthening of hydrogen bonding with the push-pull effect,
Y. Tao, W. Zou, and E. Kraka,
Chem. Phys. Lett., 685, 251-258 (2017).
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Gold(I) Assisted Catalysis - A Comprehensive View on the [3,3]-Sigmatropic Rearrangement of Allyl Acetate,
M. Freindorf, D. Cremer, and E. Kraka,
Mol. Phys., 116, 611-630 (2018).
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Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Mono-substituted Benzenes,
Y. Tao, W. Zou, D. Cremer, and E. Kraka,
J. Phys. Chem. A., 121, 8086-8096 (2017).
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Correlating the Vibrational Spectra of Structurally Related Molecules: A Spectroscopic Measure of Similarity,
Y. Tao, W. Zou, D. Cremer, and E. Kraka,
J. Comput. Chem, 39, 293-306 (2018).
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A Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens and Pnicogens,
V. Oliveira, E. Kraka, and D. Cremer,
J. Phys. Chem. A, 121, 9544-9556 (2017).
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Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis,
Y. Tao, C. Tian, N. Verma, W. Zou, C. Wang, D. Cremer, and E. Kraka,
J. Chem. Theory Comput., 14, 2558-2569 (2018).
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Description of an unusual hydrogen bond between carborane and a phenyl group,
W. Zou, X. Zhang, H. Dai, H. Yan, D. Cremer, E. Kraka,
J. Organometallic Chem., 865, 114-127 (2018).
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From strong to weak NF bonds: on the design of a new class of fluorinating agents,
D. Setiawan, D. Sethio, D. Cremer, and E. Kraka,
Phys. Chem. Chem. Phys., 20, 23913-23927 (2018).
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New Mechanistic Insights into the Claisen Rearrangement of Chorismate - A Unified Reaction Valley Approach Study,
M. Freindorf, Tao, D. Sethio, D. Cremer, and E. Kraka,
Mol. Phys., 117, 1172-1192 (2019).
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Calculation of contact densities and Moessbauer isomer shifts utilizing the Dirac-exact two-component normalized elimination of the small component (2c-NESC) method,
T. Yoshizawa, M. Filatov, D. Cremer, and W. Zou,
Mol. Phys., 117, 1164-1171 (2019).
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Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy,
D. Sethio, V. Oliveira, and E. Kraka,
Molecules, 23, 2763-1-2763-21 (2018).
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Review: Dieter Cremer's contribution to the field of Theoretical Chemistry,
E. Kraka,
Int. J. Quantum Chem., 119, e25849-1- e25849-28 (2019).
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Correlation between molecular acidity (pKa) and vibrational spectroscopy,
N. Verma, Y. Tao, B. L. Marcial, and E. Kraka,
J. Mol. Model., 25, 48-1-48-15 (2019).
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In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems,
Y. Tao, W. Zou, D. Sethio, N. Verma, Y. Qiu, C. Tian, D. Cremer, and E. Kraka,
J. Chem. Theory Comput., 15, 1761-1776 (2019).
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A Continuum from Weak Electrostatic Halogen Bonds to Covalent Bonds: Where do λ3 Iodanes fit?,
S. Yannacone, V. Oliveira, N. Verma, and E. Kraka,
Inorganics, 7, 47-1-47-23 (2019).
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Quantitative Assessment of B – B – B, B – H_b – B and B–H_t Bonds: From BH₃ to B₁₂H₁₂ ^2–,
D. Sethio, L. Daku, H. Hagemann, and E. Kraka,
Chem. Phys. Chem., 20, 1967 – 1977 (2019).
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New Insights into Fe-H2 and Fe-H- Bonding of a [NiFe] Hydrogenase Mimic - A Local Vibrational Mode Study,
M. Makoś, M. Freindorf, D. Sethio, and E. Kraka,
Theor. Chem. Acc., 138, 76-1-76-18 (2019).
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Dieter Cremer's Scientific Journey,
E. Kraka,
Mol. Phys., 117, 1047-1058 (2019).
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A New Way of Studying Chemical Reactions: A Hand-in-Hand URVA and QTAIM Approach,
S. Nanayakkara and E. Kraka,
Phys. Chem. Chem. Phys., 21, 15007-15018 (2019).
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Odd-even effect of the number of free valence electrons on the electronic structure properties of gold-thiolate clusters,
Y. Li, C. Liu, V. Oliveira, D. Cremer, Z. Chen and J. Ma,
Mol. Phys., 117, 1442-1450 (2019).
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Interplay of Ring Puckering and Hydrogen Bonding in Deoxyribonucleosides Leo Radom Festschrift,
S. Lyu, N. Beiranvand, M. Freindorf and E. Kraka,
J. Phys. Chem. A, 123, 7087-7103 (2019).
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Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms,
V. Oliveira, E. Kraka and F. Machado,
Inorg. Chem. 58, 14777-14789 (2019).
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Computational and Theoretical Chemistry Group (CATCO)

List of Publications (2009 - 2019)

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