The deMon2k Home Page

Topic: Molecular Properties

Molecular Properties

Analytic second derivatives from auxiliary density perturbation theory
R.I. Delgado-Venegas, D. Mejia-Rodriguez, R. Flores-Moreno, P. Calaminici, A.M. Köster
J. Chem. Phys. 145, 224103 (2016)
Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes
J. Řezáč, A. de la Lande
J. Chem. Theory Comput. 11, 528–537 (2015)
Calculations of hyperpolarizability with auxiliary density perturbation theory
R. Flores-Moreno, J. Carmona-Espindola, A.M. Köster
AIP Conference Proceedings 1642, 60 (2015)
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
B. Zuñiga-Gutierrez, M. Camacho-Gonzalez, A. Bendana-Castillo, P. Simon-Bastida, P. Calaminici, A.M. Köster
J. Chem. Phys. 143, 104103 (2015)
Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory
B. Zuñiga-Gutierrez, M. Camacho-Gonzalez, P. Simon-Bastida, A. Bendana-Castillo, P. Calaminici, A.M. Köster
J. Phys. Chem. A 199, 1469-1477 (2015)
Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations
J.U. Gamboa, P. Calaminici, A.M. Köster
J. Mex. Chem. Soc. 56, 279-286 (2012)
Magnetizability tensors from auxiliary density functional theory
B. Zuñiga-Gutierrez, G. Geudtner, A.M. Köster
J. Chem. Phys. 137, 094113 (2012)
Static and Dynamic First Hyperpolaribalities from Time-Dependent Auxiliary Density Perturbation Theory
J. Carmona-Espindola, R. Flores-Moreno, A.M. Köster
Int. J. Quantum Chem. 112, 3461-3471 (2012)
NMR shielding tensors from auxiliary density functional theory
B. Zuñiga-Gutierrez, G. Geudtner, A.M. Köster
J. Chem. Phys. 134, 124108 (2011)
Time-dependent auxiliary density perturbation theory
J. Carmona-Espindola, R. Flores-Moreno, A.M. Köster
J. Chem. Phys. 133, 084102 (2010)
Influence of Thermostats on the Calculations of Heat Capacities From Born-Oppenheimer Molecular Dynamics Simulations
G.U. Gamboa, J.M. Vasquez-Perez, P. Calaminici, A.M. Köster
Int. J. Quantum Chem. 110, 2172-2178 (2010)
Symmetry Conservation in Fukui Functions
R. Flores-Moreno
J. Chem. Theor. Comput. 6, 48-54 (2010)
The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics
J.M. Vasquez-Perez, G.U. Gamboa, A.M. Köster, P. Calaminici
J. Chem. Phys. 131, 124126 (2009)
First-Principle Calculations of Large Fullerenes
P. Calaminici, G. Geudtner, A.M. Köster
J. Chem. Theor. Comput. 5, 29-32 (2009)
Efficient evaluation of analytic Fukui functions
R. Flores-Moreno, J. Melin, J.V. Ortiz, G. Merino
J. Chem. Phys. 129, 224105 (2008)
How Important are Temperature Effects for Cluster Polarizabilities?
G.U. Gamboa, P. Calaminici, G. Geudtner, A.M. Köster
J. Phys. Chem. A 112, 11969-11971 (2008)
Interaction between n-Alkane Chains: Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes
A. Goursot, T. Mineva, R. Kevorkyants, D. Talbi
J. Chemi. Theory Comput. 3, 755-763 (2007)

Last Update: 2nd May 2018

Webmaster