Pavel Neogrady
Overview
Explore the profile of Pavel Neogrady including associated specialties, affiliations and a list of published articles.
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Articles
14
Citations
156
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Recent Articles
1.
Vrska D, Urban M, Neogrady P, Pittner J, Blasko M, Pitonak M
J Phys Chem A
. 2024 Sep;
128(36):7634-7647.
PMID: 39219502
We analyze the structures, stabilities, and thermochemical properties of polyethylene (PE) oligomer chains cross-linked by metal (M) atoms through C-M-C bonds. Representative PE-M-PE complexes contain between 7 and 15 carbon...
2.
Hrivnak T, Reis H, Neogrady P, Zalesny R, Medved M
J Phys Chem B
. 2020 Nov;
124(45):10195-10209.
PMID: 33135407
A general computational protocol for accurate predictions of nonlinear optical (NLO) properties of solvated molecules based on the rigorous local field (RLF) approach taking all relevant effects into account is...
3.
Skoviera J, cernusak I, Louis F, Neogrady P
J Mol Model
. 2017 Nov;
23(12):339.
PMID: 29124408
Correlated ab initio methods [CASPT2 and R-CCSD(T)] in conjunction with the ANO-RCC basis sets in large contraction were used to calculate potential energy curves (PECs) of the ground and excited...
4.
Skoviera J, Neogrady P, Louis F, Pitonak M, cernusak I
J Chem Phys
. 2017 Mar;
146(10):104304.
PMID: 28298123
Correlated ab initio methods (CASPT2 and CCSD(T)) in conjunction with the ANO-RCC basis sets were used to calculate potential energy curves (PECs) of the ground, valence, and Rydberg electronic states...
5.
Bostrom J, Pitonak M, Aquilante F, Neogrady P, Pedersen T, Lindh R
J Chem Theory Comput
. 2015 Nov;
8(6):1921-8.
PMID: 26593826
We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. Phys.2006, 8, 1985-1993] of molecules at the Møller-Plesset and coupled cluster levels of supermolecular theory using...
6.
Melichercik M, Pitonak M, Kello V, Hobza P, Neogrady P
J Chem Theory Comput
. 2015 Nov;
9(12):5296-304.
PMID: 26592267
Proper description of noncovalent interactions requires, among other things, the use of diffuse atomic orbital (AO) basis sets. However, the presence of diffuse functions, especially in extended molecular systems, can...
7.
Valent I, Petrovic P, Neogrady P, Schreiber I, Marek M
J Phys Chem B
. 2013 Oct;
117(46):14283-93.
PMID: 24164274
We employ numerical techniques for solving time-dependent full Poisson-Nernst-Planck (PNP) equations in 2D to analyze transient behavior of a simple ion channel subject to a sudden electric potential jump across...
8.
Sulkova K, Sulka M, Louis F, Neogrady P
J Phys Chem A
. 2013 Jan;
117(4):771-82.
PMID: 23294186
Reactants, weak molecular complexes, transition states, and products for the H-, Cl-, and I-abstraction channels in the reaction of OH radicals with chloroiodomethane CH(2)ICl as well as the energy profiles...
9.
Melichercik M, Pasteka L, Neogrady P, Urban M
J Phys Chem A
. 2012 Feb;
116(9):2343-51.
PMID: 22299724
We present adiabatic electron affinities (AEAs) and the vertical detachment energies (VDEs) of the uracil molecule interacting with one to five water molecules. Credibility of MP2 and DFT/B3LYP calculations is...
10.
Dedikova P, Neogrady P, Urban M
J Phys Chem A
. 2011 Mar;
115(11):2350-8.
PMID: 21370814
We present benchmark CCSD(T) calculations of the adiabatic electron affinities (AEA) and the vertical detachment energies (VDE) of the uracil molecule interacting with one to three water molecules. Calculations with...