P. Neogrády

发表

Molcas: a program package for computational chemistry.

B. Roos, P. Malmqvist, R. Lindh, 2003 .

AuSi molecule revisited: IOTC / CASSCF / CASPT2 calculations

P. Neogrády, M. Barysz, I. Černušák, 2020 .

Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

P. Neogrády, M. Pitoňák, M. Melichercík, 2018 .

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems.

P. Neogrády, P. Hobza, V. Kellö, 2013, Journal of chemical theory and computation.

Open-shell van der Waals complexes of the coinage metals: Cu…H2O, Ag…H2O, Cu…H2S, and Ag…H2S

M. Urban, P. Neogrády, A. J. Sadlej, 1995 .

Electron affinities of uracil: microsolvation effects and polarizable continuum model.

M. Urban, P. Neogrády, L. Pašteka, 2012, The journal of physical chemistry. A.

Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.

Jonas Boström, Roland Lindh, Francesco Aquilante, 2012, Journal of chemical theory and computation.

Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach†

M. Urban, P. Neogrády, M. Pitoňák, 2008 .

Electrodiffusion kinetics of ionic transport in a simple membrane channel.

I. Schreiber, M. Marek, P. Neogrády, 2013, The journal of physical chemistry. B.

Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules

M. Urban, P. Neogrády, M. Pitoňák, 2010 .

Hartree-fock stability and broken symmetry solutions of O2- and S2-anions in external confinement

M. Urban, J. Paldus, P. Neogrády, 2007 .

Ab initio study of the stability of beryllium clusters: accurate calculations for Be2 − 6

P. Neogrády, I. Černušák, M. Pitoňák, 2012 .

Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study.

P. Neogrády, P. Hobza, M. Pitoňák, 2010, Physical chemistry chemical physics : PCCP.

Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers.

M. Urban, P. Neogrády, I. Černušák, 2008, The journal of physical chemistry. A.

MOLCAS 7: The Next Generation

FRANCESCO AQUILANTE, LUCA DE VICO, NICOLAS FERRÉ, 2010, J. Comput. Chem..

Spin-Adapted restricted Hartree–Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals

M. Urban, P. Neogrády, 1995 .

Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems

Ivan Hubač, Miroslav Urban, M. Urban, 1994 .

Spin adapted restricted open shell coupled cluster theory. Linear version

Ivan Hubač, Miroslav Urban, M. Urban, 1992 .

Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method

M. Urban, P. Neogrády, I. Černušák, 2002 .

Benchmark CCSD(T) and DFT study of binding energies in Be7 − 12: in search of reliable DFT functional for beryllium clusters

M. Urban, P. Neogrády, I. Černušák, 2018 .

Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects

Miroslav Urban, M. Urban, P. Neogrády, 1997 .

Coupled-cluster study of spectroscopic constants of the alkali metal diatomics: ground and the singlet excited states of Na-2, NaLi, NaK and NaRb

M. Urban, P. Neogrády, P. Szalay, 2005 .

Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119

M. Urban, P. Neogrády, P. Schwerdtfeger, 1999 .

Many-body Brillouin–Wigner second-order perturbation theory: an application to the autoaromatisation of hex-3-ene-1,5-diyne (the Bergman reaction)

P. Mach, J. Pittner, P. Neogrády, 2008 .

Polarizabilities of confined two-electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation

P. Neogrády, V. Kellö, F. Holka, 2005 .

Dipole Polarizabilities of Fluorinated Hydrocarbons

P. Neogrády, I. Černušák, L. Ehn, 2009 .

Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations

M. Urban, P. Neogrády, V. Kellö, 2006 .

Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C ₂ Au ₂ and

M. Urban, P. Neogrády, V. Kellö, 2023, International Journal of Quantum Chemistry.

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

M. Urban, P. Neogrády, V. Kellö, 2008 .

Polarized basis sets for high-level-correlated calculations of molecular electric properties

M. Urban, P. Neogrády, V. Kellö, 1995 .

A three-ions model of electrodiffusion kinetics in a nanochannel

P. Neogrády, T. Sebechlebská, I. Valent, 2016 .

CCSD(T) calculations of confined systems: in-crystal polarizabilities of F⁻, Cl⁻, O²⁻, and S²⁻.

M. Urban, J. Paldus, P. Neogrády, 2014, The Journal of chemical physics.

Fe–Li Interactions in Ferrocenyllithium Compounds

P. Neogrády, M. Pitoňák, R. Šebesta, 2017 .

A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry

P. Neogrády, I. Černušák, M. Šulka, 2013 .

Atmospheric reactivity of CH2ICl with OH radicals: high-level OVOS CCSD(T) calculations for the X-abstraction pathways (X = H, Cl, or I).

P. Neogrády, M. Šulka, F. Louis, 2013, The journal of physical chemistry. A.

Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals

Pavel Hobza, Francesco Aquilante, Miroslav Urban, 2011 .

Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.

Pavel Hobza, Kevin E. Riley, Michal Pitonák, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states

M. Urban, P. Neogrády, L. Pašteka, 2012 .

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.

M. Urban, P. Neogrády, P. Hobza, 2008, Journal of chemical theory and computation.

Core–valence correlation effects in the ground and low-lying excited states of GaN

M. Urban, P. Neogrády, Lucia Šimová, 2010 .

Group IIIa hydrides XH2 and XH2- (X = B, Al, Ga): Electron affinities and singlet-triplet splittings revisited

P. Neogrády, I. Černušák, J. Raab, 2003 .

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives.

M Pitoňák, T Janowski, P Neogrády, 2009, Journal of chemical theory and computation.

MS-CASPT2 study of the ground and low lying states of CsH+

P. Neogrády, I. Černušák, F. Louis, 2017, Journal of Molecular Modeling.

Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy.

P. Neogrády, I. Černušák, M. Pitoňák, 2017, The Journal of chemical physics.

Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3 6

M. Urban, P. Neogrády, I. Černušák, 2013 .

CCSD(T) calculations of the electron affinity of the uracil molecule

M. Urban, P. Neogrády, M. Pitoňák, 2009 .

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data.

Jirí Cerný, Pavel Hobza, Stefan Grimme, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Optimized virtual orbitals for correlated calculations : Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities

M. Urban, P. Neogrády, M. Pitoňák, 2006 .

Optimized virtual orbitals for correlated calculations: an alternative approach

P. Neogrády, M. Pitoňák, M. Urban *, 2005 .

Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn + , Cd + , Hg + : correlation and relativistic effects

P. Neogrády, M. Iliaš, 1999 .

Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions

M. Urban, P. Neogrády, M. Pitoňák, 2006 .

Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach.

P. Neogrády, R. Zaleśny, M. Medved’, 2020, The journal of physical chemistry. B.

Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals

G. Diercksen, M. Urban, P. Neogrády, 1998 .

MOLCAS 7: The Next Generation

B. Roos, P. Malmqvist, L. Serrano-Andrés, 2010, J. Comput. Chem..

M. Urban, P. Neogrády, P. Hobza, 2012 .

SPIN ADAPTATIONS IN THE OPEN SHELL COUPLED CLUSTER THEORY WITH A SINGLE DETERMINANT RESTRICTED HARTREE-FOCK REFERENCE

M. Urban, P. Neogrády, I. Hubač, 1997 .

A COMPARISON OF VARIATIONAL AND COUPLED-CLUSTER CALCULATIONS OF MOLECULAR PROPERTIES : THE POLARIZABILITIES OF BEO, 1SIGMA G+, AND C2, 1SIGMA G+, 3PI U, AND 3SIGMA G-

M. Urban, H. Lischka, P. Neogrády, 1996 .