A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States
Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (09.02.2021)
Published in Journal of chemical theory and computation (09.02.2021)
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Journal Article
Quantitative estimation of the strength of specific interactions in polyurethane elastomers, and their effect on structure and properties
Bagdi, Kristóf, Molnár, Kinga, Kállay, Mihály, Schön, Peter, Vancsó, Julius G., Pukánszky, Béla
Published in European polymer journal (01.11.2012)
Published in European polymer journal (01.11.2012)
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Journal Article
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States
Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (13.07.2021)
Published in Journal of chemical theory and computation (13.07.2021)
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Journal Article
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Al-Hamdani, Yasmine S., Nagy, Péter R., Zen, Andrea, Barton, Dennis, Kállay, Mihály, Brandenburg, Jan Gerit, Tkatchenko, Alexandre
Published in Nature communications (24.06.2021)
Published in Nature communications (24.06.2021)
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Journal Article
On the killer condition in the equation-of-motion method : Ionization potentials from multi-reference wave functions
SZEKERES, Zsolt, SZABADOS, Agnes, KALLAY, Mihaly, SURJAN, Péter R
Published in PCCP. Physical chemistry chemical physics (Print) (2001)
Published in PCCP. Physical chemistry chemical physics (Print) (2001)
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Journal Article
Conditionally Activatable Visible-Light Photocages
Bojtár, Márton, Németh, Krisztina, Domahidy, Farkas, Knorr, Gergely, Verkman, András, Kállay, Mihály, Kele, Péter
Published in Journal of the American Chemical Society (02.09.2020)
Published in Journal of the American Chemical Society (02.09.2020)
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Journal Article
Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach
Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (08.02.2022)
Published in Journal of chemical theory and computation (08.02.2022)
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Journal Article
The MRCC program system: Accurate quantum chemistry from water to proteins
Kállay, Mihály, Nagy, Péter R, Mester, Dávid, Rolik, Zoltán, Samu, Gyula, Csontos, József, Csóka, József, Szabó, P Bernát, Gyevi-Nagy, László, Hégely, Bence, Ladjánszki, István, Szegedy, Lóránt, Ladóczki, Bence, Petrov, Klára, Farkas, Máté, Mezei, Pál D, Ganyecz, Ádám
Published in The Journal of chemical physics (21.02.2020)
Published in The Journal of chemical physics (21.02.2020)
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Journal Article
An efficient linear-scaling CCSD(T) method based on local natural orbitals
Rolik, Zoltán, Szegedy, Lóránt, Ladjánszki, István, Ladóczki, Bence, Kállay, Mihály
Published in The Journal of chemical physics (07.09.2013)
Published in The Journal of chemical physics (07.09.2013)
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Journal Article
An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach
Nagy, Péter R, Samu, Gyula, Kállay, Mihály
Published in Journal of chemical theory and computation (11.10.2016)
Published in Journal of chemical theory and computation (11.10.2016)
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Journal Article