Péter Szalay - Selected Publications#
1) Szalay PG, Bartlett RJ, Multireference Averaged Quadratic Coupled-Cluster Method - A Size-Extensive Modification of Multireference CI, Chem. Phys. Lett. 214, 481-488 (1993), 393 citations.
2) Szalay PG, Analytic Energy Derivatives for Coupled-Cluster Methods Describing Excited-States - General Formulas and Comparison of Computational Costs, Intern. J. Quantum Chem. 55, 151 (1995) 103 citations.
3) Szalay PG, Gauss J, Stanton JF, Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS, Theor. Chem. Acc. 100, 5 (1998), 105 citations.
4) Szalay PG, Gauss J, Spin-restricted open-shell coupled-cluster theory for excited states, J. Chem. Phys. 112, 4027 (2000), 65 citations.
5) Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vazquéz J, Stanton JF, HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry, J. Chem. Phys. 121, 11599-11613 (2004), 567 citations.
6) Szalay PG, Watson T, Perera AD, Lotrich VF, Bartlett RJ, Benchmark studies on the building blocks of DNA: I. Superiority of Coupled Cluster methods in describing the excited states of nucleobases in the Franck-Condon region, J. Phys. Chem. A 116, 6702-6710 (2012), 72 citations.
7) Szalay PG, Müller T, Gidofalvi G, Lischka H, Shepard R, Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications, Chem. Rev. 112, 108-181 (2012), 417 citations; Highly cited paper by WoS.
8) Kozma B, Tajti A, Demoulin B, Izsák R, Nooijen M, Szalay, PG, A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods, J. Chem. Theor. Comput. 16 (7) , 4213-4225 (2020 ), 22 citations.
9) Matthews DA; Cheng, L, (...), Szalay PG, Gauss J, Stanton JF, Coupled-cluster techniques for computational chemistry: The CFOUR program package, J. Chem. Phys. 152, 214108 (2020), 99 citations; Highly cited paper by WoS.
10) Tajti A, Kozma B, and Szalay PG, “Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods, J. Chem. Theor. Comput. 17, 439–449, (2021), 2 citations.
