Petr Bour

Publication Activity (10 Years)

Years Active: 1997-2015
Publications (10 Years): 1

Top Topics

Boundary Conditions

Variable Selection

Chemical Compounds

Top Venues

J. Comput. Chem.

Publications

Petr Stepánek, Petr Bour
Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method. J. Comput. Chem. 36 (10) (2015)
Jirí Kessler, Petr Bour
Molecular dynamics with helical periodic boundary conditions. J. Comput. Chem. 35 (21) (2014)
Petr Stepánek, Petr Bour
Computation of magnetic circular dichroism by sum-over-states summations. J. Comput. Chem. 34 (18) (2013)
Shigeki Yamamoto, Petr Bour
Transition polarizability model of induced resonance Raman optical activity. J. Comput. Chem. 34 (25) (2013)
Jirí Kessler, Martin Dracínský, Petr Bour
Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties. J. Comput. Chem. 34 (5) (2013)
Jirí Kessler, Milan Jakubek, Bohumil Dolenský, Petr Bour
Binding energies of five molecular pincers calculated by explicit and implicit solvent models. J. Comput. Chem. 33 (29) (2012)
Martin Dracínský, Petr Bour
Vibrational averaging of the chemical shift in crystalline α-glycine. J. Comput. Chem. 33 (10) (2012)
Jakub Kaminský, Ivan Raich, Katerina Tomcáková, Petr Bour
Conformational behavior of simple furanosides studied by optical rotation. J. Comput. Chem. 31 (11) (2010)
Jakub Kaminský, Jirí Sebek, Petr Bour
Molecular dynamics with restrictions derived from optical spectra. J. Comput. Chem. 30 (6) (2009)
Valery Andrushchenko, Petr Bour
Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator model. J. Comput. Chem. 29 (16) (2008)
Petr Danecek, Petr Bour
Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies. J. Comput. Chem. 28 (10) (2007)
Petr Bour, Jana Sopková, Lucie Bednárová, Petr Malon, Timothy A. Keiderling
Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra. J. Comput. Chem. 18 (5) (1997)