Search Results - "Mester, Dávid" :: K.UTB vyhledávací portál

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Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (08.03.2022)

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A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (09.02.2021)

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Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (13.07.2021)

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Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (08.02.2022)

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The MRCC program system: Accurate quantum chemistry from water to proteins

by 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)

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Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (11.07.2023)

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Basis Set Limit of CCSD(T) Energies: Explicit Correlation Versus Density-Based Basis-Set Correction

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (28.11.2023)

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Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (23.05.2023)

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Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (28.02.2023)

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Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (13.08.2019)

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Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

by Mester, Dávid, Nagy, Péter R, Kállay, Mihály
Published in The Journal of chemical physics (21.05.2017)

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Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals

by Mester, Dávid, Kállay, Mihály
Published in Journal of chemical theory and computation (12.03.2019)

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Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach

by Mester, Dávid, Nagy, Péter R, Kállay, Mihály
Published in Journal of chemical theory and computation (12.11.2019)

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Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections

by Mester, Dávid, Nagy, Péter R, Kállay, Mihály
Published in Journal of chemical theory and computation (10.09.2024)

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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)

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Photochemistry of a water-soluble coumarin-based photoswitch

by Hessz, Dóra, Kiss, Etelka, Bojtár, Márton, Kunfi, Attila, Mester, Dávid, Kállay, Mihály, Kubinyi, Miklós
Published in Dyes and pigments (01.01.2024)

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Hydrogen bonding effects on the fluorescence properties of 4′-diethylamino-3-hydroxyflavone in water and water-acetone mixtures

by Hessz, Dóra, Bojtár, Márton, Mester, Dávid, Szakács, Zoltán, Bitter, István, Kállay, Mihály, Kubinyi, Miklós
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.10.2018)

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An uracil-linked hydroxyflavone probe for the recognition of ATP

by Bojtár, Márton, Janzsó-Berend, Péter Zoltán, Mester, Dávid, Hessz, Dóra, Kállay, Mihály, Kubinyi, Miklós, Bitter, István
Published in Beilstein journal of organic chemistry (2018)

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Adsorption of an active molecule on the surface of halloysite for controlled release application: Interaction, orientation, consequences

by Hári, József, Polyák, Péter, Mester, Dávid, Mičušík, Matej, Omastová, Mária, Kállay, Mihály, Pukánszky, Béla
Published in Applied clay science (01.11.2016)

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Unconventional bond functions for quantum chemical calculations

by Mester, Dávid, Csontos, József, Kállay, Mihály
Published in Theoretical chemistry accounts (16.06.2015)

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