Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra. - Petr Bour; Jana Sopková; Lucie Bednárová; Petr Malon; Timothy A. Keiderling (J. Comput. Chem., 1997)

Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies. - Petr Danecek; Petr Bour (J. Comput. Chem., 2007)

Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator model. - Valery Andrushchenko; Petr Bour (J. Comput. Chem., 2008)

Molecular dynamics with restrictions derived from optical spectra. - Jakub Kaminský; Jirí Sebek; Petr Bour (J. Comput. Chem., 2009)

Conformational behavior of simple furanosides studied by optical rotation. - Jakub Kaminský; Ivan Raich; Katerina Tomcáková; Petr Bour (J. Comput. Chem., 2010)

Vibrational averaging of the chemical shift in crystalline α-glycine. - Martin Dracínský; Petr Bour (J. Comput. Chem., 2012)

Binding energies of five molecular pincers calculated by explicit and implicit solvent models. - Jirí Kessler; Milan Jakubek; Bohumil Dolenský; Petr Bour (J. Comput. Chem., 2012)

Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties. - Jirí Kessler; Martin Dracínský; Petr Bour (J. Comput. Chem., 2013)

Computation of magnetic circular dichroism by sum-over-states summations. - Petr Stepánek; Petr Bour (J. Comput. Chem., 2013)

Transition polarizability model of induced resonance Raman optical activity. - Shigeki Yamamoto; Petr Bour (J. Comput. Chem., 2013)

Molecular dynamics with helical periodic boundary conditions. - Jirí Kessler; Petr Bour (J. Comput. Chem., 2014)

Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method. - Petr Stepánek; Petr Bour (J. Comput. Chem., 2015)