Search Results - "Szalay, Péter G." :: K.UTB vyhledávací portál

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

by Szalay, Péter G, Müller, Thomas, Gidofalvi, Gergely, Lischka, Hans, Shepard, Ron
Published in Chemical reviews (11.01.2012)

Get full text

Journal Article

Loading…

Multireference Approaches for Excited States of Molecules

by Lischka, Hans, Nachtigallová, Dana, Aquino, Adélia J. A, Szalay, Péter G, Plasser, Felix, Machado, Francisco B. C, Barbatti, Mario
Published in Chemical reviews (08.08.2018)

Get full text

Journal Article

Loading…

Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces

by Tajti, Attila, Szalay, Péter G
Published in Journal of chemical theory and computation (08.10.2019)

Get full text

Journal Article

Loading…

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

by Kánnár, Dániel, Szalay, Péter G
Published in Journal of chemical theory and computation (09.09.2014)

Get full text

Journal Article

Loading…

Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets

by Kánnár, Dániel, Tajti, Attila, Szalay, Péter G
Published in Journal of chemical theory and computation (10.01.2017)

Get full text

Journal Article

Loading…

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

by Tajti, Attila, Tulipán, Levente, Szalay, Péter G
Published in Journal of chemical theory and computation (14.01.2020)

Get full text

Journal Article

Loading…

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

by Kozma, Balázs, Tajti, Attila, Demoulin, Baptiste, Izsák, Róbert, Nooijen, Marcel, Szalay, Péter G
Published in Journal of chemical theory and computation (14.07.2020)

Get full text

Journal Article

Loading…

Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

by Tajti, Attila, Kozma, Balázs, Szalay, Péter G
Published in Journal of chemical theory and computation (12.01.2021)

Get full text

Journal Article

Loading…

Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States

by Tajti, Attila, Szalay, Péter G
Published in Journal of chemical theory and computation (08.11.2016)

Get full text

Journal Article

Loading…

Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects

by Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.
Published in Journal of computational chemistry (05.09.2024)

Get full text

Journal Article

Loading…

Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

by Shaalan Alag, Ahmed, Szalay, Péter G., Tajti, Attila
Published in Journal of computational chemistry (30.05.2024)

Get full text

Journal Article

Loading…

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

by Szalay, Péter G, Watson, Thomas, Perera, Ajith, Lotrich, Victor F, Bartlett, Rodney J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.06.2012)

Get full text

Journal Article

Loading…

Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations

by Szirmai, Ádám B., Hégely, Bence, Tajti, Attila, Kállay, Mihály, Szalay, Péter G.
Published in Journal of chemical theory and computation (14.05.2024)

Get full text

Journal Article

Loading…

Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces

by Barcza, Bónis, Szirmai, Ádám B., Tajti, Attila, Stanton, John F., Szalay, Péter G.
Published in Journal of chemical theory and computation (27.06.2023)

Get full text

Journal Article

Loading…

Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models

by Shaalan Alag, Ahmed, Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.
Published in Journal of chemical theory and computation (08.11.2022)

Get full text

Journal Article

Loading…

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

by Tajti, Attila, Stanton, John F, Matthews, Devin A, Szalay, Péter G
Published in Journal of chemical theory and computation (13.11.2018)

Get full text

Journal Article

Loading…

Accuracy of projected atomic virtual orbital space in embedding applications

by Szirmai, Ádám B., Barcza, Bónis, Tajti, Attila, Szalay, Péter G.
Published in Molecular physics (17.08.2024)

Get full text

Journal Article

Loading…

Characterization of the excited states of DNA building blocks: a coupled cluster computational study

by Benda, Zsuzsanna, Szalay, Péter G
Published in Physical chemistry chemical physics : PCCP (14.09.2016)

Get full text

Journal Article

Loading…

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

by Delahaye, Thibault, Nikitin, Andrei, Rey, Michaël, Szalay, Péter G, Tyuterev, Vladimir G
Published in The Journal of chemical physics (14.09.2014)

Get more information

Journal Article

Loading…

Performance of Multilevel Methods for Excited States

by Hégely, Bence, Szirmai, Ádám B., Mester, Dávid, Tajti, Attila, Szalay, Péter G., Kállay, Mihály
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.09.2022)

Get full text

Journal Article

Refine Results

Format

Subject Area

Topic

Language

Year of Publication

Database