Petr Bour

12 papers Journal 12

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