Publications by authors named "P Neogrady"

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DFT Modeling of Polyethylene Chains Cross-linked by Selected s and s Metal Atoms.
Dávid Vrška, Miroslav Urban, Pavel Neogrády, Jiří Pittner, Martin Blaško

J Phys Chem A· September 2024

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Accurate Nonlinear Optical Properties of Solvated -Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach.
Tomáš Hrivnák, Heribert Reis, Pavel Neogrády, Robert Zaleśny, Miroslav Medved'

J Phys Chem B· November 2020

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MS-CASPT2 study of the ground and low lying states of CsH.
Ján Škoviera, Ivan Černušák, Florent Louis, Pavel Neogrády

J Mol Model· November 2017

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Caesium hydride: MS-CASPT2 potential energy curves and AΣ→XΣ absorption/emission spectroscopy.
Ján Škoviera, Pavel Neogrády, Florent Louis, Michal Pitoňák, Ivan Černušák

J Chem Phys· March 2017

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CCSD(T) calculations of confined systems: in-crystal polarizabilities of F⁻, Cl⁻, O²⁻, and S²⁻.
F Holka, M Urban, P Neogrády, J Paldus

J Chem Phys· December 2014

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