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P. Szalay · SciRah

Researcher profile · Semantic Scholar

P. Szalay

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P. Szalay — researcher profile on SciRah

h-index: 45
Works: 153
Citations: 9,211

Most-cited papers

HEAT: High accuracy extrapolated ab initio thermochemistry.
Attila Tajti, P. Szalay, A. Császár, Mihály Kállay +5 more
2004Journal of Chemical Physics703 citations
Semantic Scholar
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.
P. Szalay, T. Müller, Gergely Gidofalvi, H. Lischka +1 more
2012Chemical Reviews637 citations
Semantic Scholar
Coupled-cluster techniques for computational chemistry: The CFOUR program package.
D. Matthews, Lan Cheng, M. Harding, Filippo Lipparini +5 more
2020Journal of Chemical Physics622 citations Open access
Semantic Scholar
Multireference Approaches for Excited States of Molecules.
H. Lischka, D. Nachtigallová, A. Aquino, P. Szalay +3 more
2018Chemical Reviews397 citations Open access
Semantic Scholar
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.
Y. Bomble, J. Vázquez, Mihály Kállay, Christine Michauk +4 more
2006Journal of Chemical Physics315 citations
Semantic Scholar
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism.
H. Lischka, M. Dallos, P. Szalay, D. Yarkony +1 more
2004Journal of Chemical Physics268 citations
Semantic Scholar
IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I
B. Ruscic, James E. Boggs, A. Burcat, A. Császár +10 more
2005236 citations
Semantic Scholar
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene.
M. Dallos, H. Lischka, R. Shepard, D. Yarkony +1 more
2004Journal of Chemical Physics197 citations
Semantic Scholar
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory.
J. Gauss, Attila Tajti, Mihály Kállay, J. Stanton +1 more
2006Journal of Chemical Physics184 citations
Semantic Scholar
Columbus—a program system for advanced multireference theory calculations
H. Lischka, T. Müller, P. Szalay, I. Shavitt +2 more
2011183 citations
Semantic Scholar
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States.
Dániel Kánnár, P. Szalay
2014Journal of Chemical Theory and Computation119 citations
Semantic Scholar
New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.
V. Tyuterev, R. Kochanov, S. Tashkun, F. Holka +1 more
2013Journal of Chemical Physics105 citations
Semantic Scholar
Benchmark studies on the building blocks of DNA. 1. Superiority of coupled cluster methods in describing the excited states of nucleobases in the Franck-Condon region.
P. Szalay, T. Watson, A. Perera, V. Lotrich +1 more
2012Journal of Physical Chemistry A86 citations
Semantic Scholar
Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study.
G. Bazsó, G. Tarczay, G. Fogarasi, P. Szalay
2011Physical Chemistry, Chemical Physics - PCCP86 citations
Semantic Scholar
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods
Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák +2 more
2020Journal of Chemical Theory and Computation85 citations Open access
Semantic Scholar
Benchmarking for perturbative triple-excitations in EE-EOM-CC methods.
T. Watson, V. Lotrich, P. Szalay, A. Perera +1 more
2013Journal of Physical Chemistry A79 citations
Semantic Scholar
Toward an improved ground state potential energy surface of ozone.
F. Holka, P. Szalay, T. Müller, V. Tyuterev
2010Journal of Physical Chemistry A69 citations
Semantic Scholar
Does the "reef structure" at the ozone transition state towards the dissociation exist? New insight from calculations and ultrasensitive spectroscopy experiments.
V. Tyuterev, R. Kochanov, A. Campargue, S. Kassi +6 more
2014Physical Review Letters65 citations
Semantic Scholar
Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets.
Dániel Kánnár, Attila Tajti, P. Szalay
2017Journal of Chemical Theory and Computation59 citations
Semantic Scholar
Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory.
Attila Tajti, P. Szalay
2009Journal of Chemical Physics59 citations
Semantic Scholar
Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues.
F. Holka, P. Szalay, J. Fremont, M. Rey +2 more
2011Journal of Chemical Physics58 citations
Semantic Scholar
A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels.
T. Delahaye, A. Nikitin, M. Rey, P. Szalay +1 more
2014Journal of Chemical Physics55 citations Open access
Semantic Scholar
Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.
Y. Bomble, J. Saeh, J. Stanton, P. Szalay +2 more
2005Journal of Chemical Physics51 citations
Semantic Scholar
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction.
Attila Tajti, P. Szalay, J. Gauss
2007Journal of Chemical Physics48 citations
Semantic Scholar
Benchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs.
P. Szalay, T. Watson, A. Perera, V. Lotrich +1 more
2013Journal of Physical Chemistry A43 citations
Semantic Scholar
Towards a spin-adapted coupled-cluster theory for high-spin open-shell states.
M. Heckert, Oliver Heun, J. Gauss, P. Szalay
2006Journal of Chemical Physics41 citations
Semantic Scholar
Accuracy of spin-component scaled ADC(2) excitation energies and potential energy surfaces.
Attila Tajti, Levente Tulipan, P. Szalay
2019Journal of Chemical Theory and Computation36 citations Open access
Semantic Scholar
Accuracy of spin-component scaled CC2 excitation energies and potential energy surfaces.
Attila Tajti, P. Szalay
2019Journal of Chemical Theory and Computation36 citations Open access
Semantic Scholar
Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States.
Attila Tajti, P. Szalay
2016Journal of Chemical Theory and Computation35 citations Open access
Semantic Scholar
Triplet instability in doublet systems.
P. Szalay, J. Vázquez, C. Simmons, J. Stanton
2004Journal of Chemical Physics35 citations
Semantic Scholar
Equilibrium Geometry of the Ethynyl (CCH) Radical
P. Szalay, Lea Thøgersen, J. Olsen, Mihály Kállay +1 more
200434 citations
Semantic Scholar
Accuracy of Coupled Cluster Excited State Potential Energy Surfaces.
Attila Tajti, J. Stanton, D. Matthews, P. Szalay
2018Journal of Chemical Theory and Computation33 citations
Semantic Scholar
Benchmark studies on the building blocks of DNA. 2. Effect of biological environment on the electronic excitation spectrum of nucleobases.
P. Szalay, T. Watson, A. Perera, V. Lotrich +2 more
2012Journal of Physical Chemistry A33 citations
Semantic Scholar
Benchmark Thermochemistry of the Hydroperoxyl Radical
B. Flowers, P. Szalay, J. Stanton, Mihály Kállay +2 more
200432 citations Open access
Semantic Scholar
Accurate 12D dipole moment surfaces of ethylene
T. Delahaye, A. Nikitin, M. Rey, P. Szalay +1 more
201530 citations Open access
Semantic Scholar
The problem of interoperability: A common data format for quantum chemistry codes
C. Angeli, G. L. Bendazzoli, S. Borini, R. Cimiraglia +8 more
200730 citations
Semantic Scholar
Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
I. Bâldea, J. Franz, P. Szalay, H. Köppel
200630 citations
Semantic Scholar
FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library
S. Borini, A. Monari, Elda Rossi, Attila Tajti +8 more
2007Journal of Chemical Information and Modeling29 citations
Semantic Scholar
Benchmarking coupled cluster methods on singlet excited states of nucleobases
Dániel Kánnár, P. Szalay
2014Journal of Molecular Modeling28 citations
Semantic Scholar
First-principles calculation of electron spin-rotation tensors.
G. Tarczay, P. Szalay, J. Gauss
2010Journal of Physical Chemistry A28 citations
Semantic Scholar
Reinterpretation of the UV spectrum of cytosine: only two electronic transitions?
Attila Tajti, G. Fogarasi, P. Szalay
2009ChemPhysChem28 citations
Semantic Scholar
Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation.
B. Mussard, P. Szalay, J. Ángyán
2014Journal of Chemical Theory and Computation25 citations Open access
Semantic Scholar
The accuracy of molecular bond lengths computed by multireference electronic structure methods
R. Shepard, G. Kedziora, H. Lischka, I. Shavitt +4 more
200825 citations
Semantic Scholar
Ab initio determination of the heat of formation of ketenyl (HCCO) and ethynyl (CCH) radicals
P. Szalay, Attila Tajti, J. Stanton
200524 citations
Semantic Scholar
Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models
Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, P. Szalay
2022Journal of Chemical Theory and Computation22 citations Open access
Semantic Scholar
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Elda Rossi, S. Evangelisti, A. Laganà, A. Monari +14 more
2014Journal of Computational Chemistry22 citations
Semantic Scholar
Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods.
Attila Tajti, Balázs Kozma, P. Szalay
2020Journal of Chemical Theory and Computation20 citations Open access
Semantic Scholar
Multireference averaged quadratic coupled-cluster (MR-AQCC) method based on the functional of the total energy
P. Szalay
200820 citations
Semantic Scholar
Are ab initio quantum chemistry methods able to predict vibrational states up to the dissociation limit for multi-electron molecules close to spectroscopic accuracy?
P. Szalay, F. Holka, J. Fremont, M. Rey +2 more
2011Physical Chemistry, Chemical Physics - PCCP17 citations
Semantic Scholar
Configuration Interaction: Corrections for Size‐Consistency
P. Szalay
200516 citations
Semantic Scholar

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