Petr Bour

发表

Molecular dynamics with restrictions derived from optical spectra

Jirí Sebek, Jakub Kaminský, Petr Bour, 2009, J. Comput. Chem..

Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator model

Petr Bour, Valery Andrushchenko, P. Bouř, 2008, J. Comput. Chem..

Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies

Petr Bour, Petr Danecek, P. Danecek, 2007, J. Comput. Chem..

Conformational behavior of simple furanosides studied by optical rotation

Jakub Kaminský, Petr Bour, Ivan Raich, 2010, J. Comput. Chem..

Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties

Petr Bour, Martin Dracínský, Jirí Kessler, 2013, J. Comput. Chem..

Origin‐independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method

Petr Stepánek, Petr Bour, P. Bouř, 2015, J. Comput. Chem..

Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra

Petr Bour, Timothy A. Keiderling, Jana Sopková, 1997, J. Comput. Chem..

Molecular dynamics with helical periodic boundary conditions

Petr Bour, Jirí Kessler, P. Bouř, 2014, J. Comput. Chem..

Computation of magnetic circular dichroism by sum‐over‐states summations

Petr Stepánek, Petr Bour, P. Bouř, 2013, J. Comput. Chem..

Binding energies of five molecular pincers calculated by explicit and implicit solvent models

Petr Bour, Jirí Kessler, Milan Jakubek, 2012, J. Comput. Chem..

Vibrational averaging of the chemical shift in crystalline α‐glycine

Petr Bour, Martin Dracínský, P. Bouř, 2012, J. Comput. Chem..

Transition polarizability model of induced resonance Raman optical activity

Petr Bour, Shigeki Yamamoto, P. Bouř, 2013, J. Comput. Chem..

Ab initio modeling of amide I coupling in antiparallel beta-sheets and the effect of 13C isotopic labeling on infrared spectra.

Petr Bour, P. Bouř, T. Keiderling, 2005, The journal of physical chemistry. B.

Interpretation of Raman and Raman optical activity spectra of a flexible sugar derivative, the gluconic acid anion.

Jakub Kaminský, Petr Bour, Lucie Bednárová, 2009, The journal of physical chemistry. A.