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Details of project

  
Identifier
126451
Type KKP
Principal investigator Kállay, Mihály
Title in Hungarian Pontos tulajdonságok nagy molekulákra
Title in English Accurate properties for large molecules
Keywords in Hungarian kvantumkémia, lokális korrelációs módszerek, sűrűségfunkcionál elmélet, analitikus gradiensek
Keywords in English quantum chemistry, local correlation methods, density functional theory, analytic gradients
Discipline
Physical Chemistry and Theoretical Chemistry (Council of Physical Sciences)100 %
Ortelius classification: Quantum chemistry
Panel Chemistry 1
Department or equivalent Department of Physical Chemistry and Materials Science (Budapest University of Technology and Economics)
Participants Csontos, József
Ganyecz, Ádám
Gyevi-Nagy, László
Hégely, Bence
Hessz, Dóra
Horváth, Réka Anna
Mester, Dávid
Mezei, Pál Dániel
Nagy, Péter
Rolik, Zoltán
Samu, Gyula
Starting date 2018-01-01
Closing date 2023-12-31
Funding (in million HUF) 150.470
FTE (full time equivalent) 44.82
state running project





 

Final report

  
Results in Hungarian
A projekt fő eredménye hatékonyabb lokális korrelációs módszerek kidolgozása. A lokális természetes pályákon alapuló csatolt klaszter egyszeres, kétszeres és perturbatív háromszoros gerjesztéseket tartalmazó [LNO-CCSD(T)] közelítésünk hatékonyságát jelentősen javítottuk. Hatékonyabb doménépítési algoritmusokat fejlesztettünk ki. A doménen belüli integráltranszformációs lépést, amely a lokális korrelációs számítások egyik sebességkorlátozó lépése, szemidirekt algoritmusok alkalmazásával felgyorsítottuk. Kifejlesztettük az LNO-CCSD(T) módszer nyílt héjú változatát. Az új programmal a lokális korrelációs számítások már egyetlen processzoron is elvégezhetők zárt és nyílt héjú, több száz atomból álló rendszerek esetén is. Új csökkentett költségű Hartree-Fock (HF) algoritmusokat terveztünk, és analitikus gradienseket implementáltunk a lokális sűrűségillesztést alkalmazó HF közelítéshez. Új kvantumbeágyazási közelítéseket fejlesztettünk ki mind az alap-, mind a gerjesztett állapotokhoz a projektor alapú beágyazási technikával. Analitikus gradienseket implementáltunk a Huzinaga-alapú beágyazási elmélethez. Pontos csökkentett költségű és lokális korrelációs módszereket fejlesztettünk ki, amelyek lehetővé teszik nagy molekulák gerjesztett állapotainak kezelését. Új sűrűségfunkcionál módszereket dolgoztunk ki, amelyek lehetővé teszik molekulák spektrális tulajdonságainak pontosabb számítását. Fluoreszcens festékekre, érzékelőkre és polimerekre kvantumkémiai számításokat végeztünk.
Results in English
The major result of the project is the development of more efficient local correlation methods. Our local natural orbital based coupled-cluster singles and doubles with perturbative triples [LNO-CCSD(T)] approach has been significantly improved. More sophisticated domain construction algorithms have been developed. The domain integral transformation step, which is one of the rate-limiting steps of local correlation calculations, has been accelerated adopting semi-direct algorithms. An open-shell variant of the LNO-CCSD(T) method has been developed. Using the new program, local correlation calculations are now feasible on a single processor for both closed- and open-shell systems of hundreds of atoms. More advanced reduced-cost Hartree-Fock (HF) algorithms have been designed, and analytic gradients have been implemented for the local density fitting HF approach. New quantum embedding approaches have been developed for both ground and excited states using the projector-based embedding scheme utilizing the Huzinaga-equation. Analytic gradients for the Huzinaga-based embedding theory have been implemented. Accurate reduced-cost and local correlation methods have been developed that enable the calculation of excited-state properties of large molecules. New density functional methods have also been elaborated which allow for more accurate calculations of spectral properties of molecules. Quantum chemical calculations have been performed for fluorescent dyes, sensors, and polymers.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=126451
Decision
Yes





 

List of publications

  
Péter R Nagy, Gyula Samu, Mihály Kállay: Optimization of the linear-scaling local natural orbital CCSD(T) method: improved algorithm and benchmark applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: pp. 4193-4215, 2018
Bence Hégely, Péter R Nagy, Mihály Kállay: Dual basis set approach for density functional and wave function embedding schemes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: pp. 4600-4615, 2018
Gyula Samu, Mihály Kállay: Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals, JOURNAL OF CHEMICAL PHYSICS 149: Paper 124101, 2018
Dávid Mester, Péter R Nagy, Mihály Kállay: Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments, JOURNAL OF CHEMICAL PHYSICS 148: Paper 094111, 2018
Pál D. Mezei, Gábor I. Csonka, Mihály Kállay: Simple modifications of the SCAN meta-generalized gradient approximation functional, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: pp. 2469-2479, 2018
Ádam Ganyecz, Mihály Kállay, József Csontos: High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes, JOURNAL OF PHYSICAL CHEMISTRY A 122: pp. 5993-6006, 2018
Balázs Kirschweng, Dániel M. Tilinger, Bence Hégely, Gyula Samu, Dóra Tátraaljai, Enikő Földes, Béla Pukánszky: Melt stabilization of PE with natural antioxidants: Comparison of rutin and quercetin, EUROPEAN POLYMER JOURNAL 103: pp. 228-237, 2018
Dávid Mester, Mihály Kállay: Reduced-scaling approach for CIS and time-dependent DFT calculations using hybrid functionals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: submitted, 2019
Zoltán Szakács, Márton Bojtár, Dóra Hessz, Sylvia Rousseva, István Bitter, László Drahos, Michiel Hilbers, Hong Zhang, Mihály Kállay, Miklós Kubinyi: Strong ion pair charge transfer interaction of 1,8-naphthalimide-bipyridinium conjugates with basic anions - Towards the development of new type fluorescent anion sensors, NEW JOURNAL OF CHEMISTRY 43: submitted, 2019
Ádam Ganyecz, Mihály Kállay, József Csontos: Thermochemistry of Uracil, Thymine, Cytosine, and Adenine, JOURNAL OF PHYSICAL CHEMISTRY A 123: submitted, 2019
Dávid Mester, Mihály Kállay: Reduced-scaling approach for configuration Interaction singles and time-dependent density functional theory calculations using hybrid functionals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 1690-1704, 2019
Zoltán Szakács, Márton Bojtár, Dóra Hessz, Sylvia Rousseva, István Bitter, László Drahos, Michiel Hilbers, Hong Zhang, Mihály Kállay, Miklós Kubinyi: Strong ion pair charge transfer interaction of 1,8-naphthalimide-bipyridinium conjugates with basic anions - Towards the development of new type fluorescent anion sensors, NEW JOURNAL OF CHEMISTRY 43: pp. 6666-6674, 2019
Ádam Ganyecz, Mihály Kállay, József Csontos: Thermochemistry of uracil, thymine, cytosine, and adenine, JOURNAL OF PHYSICAL CHEMISTRY A 123: pp. 4057-4067, 2019
Dávid Mester, Mihály Kállay: Combined density functional and algebraic-diagrammatic construction approach for accurate excitation energies and transition moments, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 4440-4453, 2019
Péter R Nagy, Mihály Kállay: Approaching the basis set limit of CCSD(T) energies for large molecules with local natural orbital coupled-cluster methods, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 5275-5298, 2019
Dávid Mester, Péter R Nagy, Mihály Kállay: Reduced-scaling correlation methods for the excited states of large molecules: Implementation and benchmarks for the second-order algebraic-diagrammatic construction appr, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 6111-6126, 2019
Pál D. Mezei, Adrienn Ruzsinszky, Mihály Kállay: Reducing the many-electron self-interaction error in the second-order screened exchange method, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 6607-6616, 2019
Pál D. Mezei, Mihály Kállay: Construction of a range-separated dual-hybrid direct random phase approximation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 6678-6687, 2019
Levente Kárpáti, Ádám Ganyecz, Tibor Nagy, Gergely Hamar, Eszter Banka, Mihály Kállay, and Viktória Vargha: Synthesis and characterisation of isphorondiamine based oligoamides: Catalytic effect of amides during the curing of epoxy resins, POLYMER BULLETIN doi.org/10.1007/s00289-019-02987-6, 2019
László Gyevi-Nagy, Mihály Kállay, Péter R. Nagy: Integral-direct and parallel implementation of the CCSD(T) method: Algorithmic developments and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 366-384, 2020
Mihály Kállay, Péter R. Nagy, Dávid Mester, Zoltán Rolik, Gyula Samu, József Csontos, József Csóka, P. Bernát Szabó, László Gyevi-Nagy, Bence Hégely, István Ladjánszki, Lóránt Szegedy, Bence Ladóczki, Klára Petrov, Máté Farkas, Pál D. Mezei, Ádám Ganyecz: The MRCC program system: Accurate quantum chemistry from water to proteins, JOURNAL OF CHEMICAL PHYSICS 152: in press, 2020
Adrien Paudics, Dóra Hessz, Márton Bojtár, Benjámin Gyarmati, András Szilágyi, Mihály Kállay, István Bitter, Miklós Kubinyi: Binding modes of a phenylpyridinium styryl fluorescent dye with cucurbiturils, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22: submitted, 2020
Vered Wineman-Fisher, Yasmine Al-Hamdani, Péter R. Nagy, Alexandre Tkatchenko, Sameer Varma: Improved description of ligand polarization enhances transferability of ionic interactions, JOURNAL OF CHEMICAL PHYSICS 152: submitted, 2020
László Gyevi-Nagy, Mihály Kállay, Péter R. Nagy: Integral-direct and parallel implementation of the CCSD(T) method: Algorithmic developments and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 366-384, 2020
Mihály Kállay, Péter R. Nagy, Dávid Mester, Zoltán Rolik, Gyula Samu, József Csontos, József Csóka, P. Bernát Szabó, László Gyevi-Nagy, Bence Hégely, István Ladjánszki, Lóránt Szegedy, Bence Ladóczki, Klára Petrov, Máté Farkas, Pál D. Mezei, Ádám Ganyecz: The MRCC program system: Accurate quantum chemistry from water to proteins, JOURNAL OF CHEMICAL PHYSICS 152: Paper 074107, 2020
Adrien Paudics, Dóra Hessz, Márton Bojtár, Benjámin Gyarmati, András Szilágyi, Mihály Kállay, István Bitter, Miklós Kubinyi: Binding modes of a phenylpyridinium styryl fluorescent dye with cucurbiturils, MOLECULES 25: Paper 5111, 2020
Vered Wineman-Fisher, Yasmine Al-Hamdani, Péter R. Nagy, Alexandre Tkatchenko, Sameer Varma: Improved description of ligand polarization enhances transferability of ion-ligand interactions, JOURNAL OF CHEMICAL PHYSICS 153: Paper 094115, 2020
Vered Wineman-Fisher, Julián Meléndez Delgado, Péter R. Nagy, Eric Jakobsson, Sagar A. Pandit, Sameer Varma: Transferable interactions of Li+ and Mg2+ ions in polarizable models, JOURNAL OF CHEMICAL PHYSICS 153: Paper 104113, 2020
József Csóka, Mihály Kállay: Speeding up density fitting Hartree-Fock calculations with multipole approximations, MOLECULAR PHYSICS 118: Paper e1769213, 2020
Márton Bojtár, Krisztina Németh, Farkas Domahidy, Gergely Knorr, András Verkman, Mihály Kállay, Péter Kele: Conditionally Activatable Visible-Light Photocages, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 142: pp. 15164−15171, 2020
László Gyevi-Nagy, Mihály Kállay, and Péter R. Nagy: Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: https://dx.doi.org/10.1021/acs.jctc.0c01077, 2021
Dávid Mester, Mihály Kállay: A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: https://dx.doi.org/10.1021/acs.jctc.0c01135, 2021
József Csóka, Mihály Kállay: Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections, JOURNAL OF CHEMICAL PHYSICS 154: submtted, 2021
P. Bernát Szabó, József Csóka, Mihály Kállay, Péter R. Nagy: A linear scaling open-shell MP2 approach: algorithm, benchmarks, and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: submitted, 2021
Yasmine S. Al-Hamdani, Péter R. Nagy, D. Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko: Reference Quantum-Mechanical Methods Disagree on Interaction Energies for Large Molecules, NATURE COMMUNICATIONS 12: submitted, https://arxiv.org/abs/2009.08927, 2021
Péter R Nagy, Gyula Samu, Mihály Kállay: Optimization of the linear-scaling local natural orbital CCSD(T) method: improved algorithm and benchmark applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: pp. 4193-4215, 2018
Bence Hégely, Péter R Nagy, Mihály Kállay: Dual basis set approach for density functional and wave function embedding schemes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: pp. 4600-4615, 2018
Pál D. Mezei, Gábor I. Csonka, Mihály Kállay: Simple modifications of the SCAN meta-generalized gradient approximation functional, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: pp. 2469-2479, 2018
Dávid Mester, Mihály Kállay: Reduced-scaling approach for configuration Interaction singles and time-dependent density functional theory calculations using hybrid functionals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 1690-1704, 2019
Ádam Ganyecz, Mihály Kállay, József Csontos: Thermochemistry of uracil, thymine, cytosine, and adenine, JOURNAL OF PHYSICAL CHEMISTRY A 123: pp. 4057-4067, 2019
Dávid Mester, Mihály Kállay: Combined density functional and algebraic-diagrammatic construction approach for accurate excitation energies and transition moments, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 4440-4453, 2019
Péter R Nagy, Mihály Kállay: Approaching the basis set limit of CCSD(T) energies for large molecules with local natural orbital coupled-cluster methods, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 5275-5298, 2019
Dávid Mester, Péter R Nagy, Mihály Kállay: Reduced-scaling correlation methods for the excited states of large molecules: Implementation and benchmarks for the second-order algebraic-diagrammatic construction appr, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 6111-6126, 2019
Pál D. Mezei, Adrienn Ruzsinszky, Mihály Kállay: Reducing the many-electron self-interaction error in the second-order screened exchange method, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 6607-6616, 2019
Pál D. Mezei, Mihály Kállay: Construction of a range-separated dual-hybrid direct random phase approximation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 6678-6687, 2019
László Gyevi-Nagy, Mihály Kállay, Péter R. Nagy: Integral-direct and parallel implementation of the CCSD(T) method: Algorithmic developments and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15: pp. 366-384, 2020
Mihály Kállay, Péter R. Nagy, Dávid Mester, Zoltán Rolik, Gyula Samu, József Csontos, József Csóka, P. Bernát Szabó, László Gyevi-Nagy, Bence Hégely, István Ladjánszki, Lóránt Szegedy, Bence Ladóczki, Klára Petrov, Máté Farkas, Pál D. Mezei, Ádám Ganyecz: The MRCC program system: Accurate quantum chemistry from water to proteins, JOURNAL OF CHEMICAL PHYSICS 152: Paper 074107, 2020
Adrien Paudics, Dóra Hessz, Márton Bojtár, Benjámin Gyarmati, András Szilágyi, Mihály Kállay, István Bitter, Miklós Kubinyi: Binding modes of a phenylpyridinium styryl fluorescent dye with cucurbiturils, MOLECULES 25: Paper 5111, 2020
Vered Wineman-Fisher, Yasmine Al-Hamdani, Péter R. Nagy, Alexandre Tkatchenko, Sameer Varma: Improved description of ligand polarization enhances transferability of ion-ligand interactions, JOURNAL OF CHEMICAL PHYSICS 153: Paper 094115, 2020
Vered Wineman-Fisher, Julián Meléndez Delgado, Péter R. Nagy, Eric Jakobsson, Sagar A. Pandit, Sameer Varma: Transferable interactions of Li+ and Mg2+ ions in polarizable models, JOURNAL OF CHEMICAL PHYSICS 153: Paper 104113, 2020
Márton Bojtár, Krisztina Németh, Farkas Domahidy, Gergely Knorr, András Verkman, Mihály Kállay, Péter Kele: Conditionally Activatable Visible-Light Photocages, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 142: pp. 15164−15171, 2020
László Gyevi-Nagy, Mihály Kállay, and Péter R. Nagy: Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 860, 2021
Dávid Mester, Mihály Kállay: A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 927, 2021
József Csóka, Mihály Kállay: Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections, JOURNAL OF CHEMICAL PHYSICS 154: Paper 164114, 2021
P. Bernát Szabó, József Csóka, Mihály Kállay, Péter R. Nagy: A linear scaling open-shell MP2 approach: algorithm, benchmarks, and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp.2886, 2021
Péter R. Nagy, Yasmine S. Al-Hamdani, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko: Interactions between large molecules pose a puzzle for reference quantum mechanical methods, NATURE COMMUNICATIONS 12: 3927, 2021
Dávid Mester, Mihály Kállay: Spin-scaled range-separated double-hybrid density functional theory for excited states, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 4211, 2021
Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy, Péter R. Nagy: Size-consistent explicitly correlated triple excitation correction, JOURNAL OF CHEMICAL PHYSICS 155: Paper 034107, 2021
Bence Hégely, Mihály Kállay: Multilevel approach to the initial guess for self-consistent field calculations, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 121: Paper e26782, 2021
Péter R. Nagy, László Gyevi-Nagy, Mihály Kállay: Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies, MOLECULAR PHYSICS 119: Paper e1963495, 2021
Ádám Ganyecz, Mihály Kállay: Implementation and optimization of the embedded cluster reference interaction site model, J. Phys. Chem. B 126: submitted, 2022
Dávid Mester, Mihály Kállay: Accurate spectral properties within double-hybrid density functional theory: A spin-scaled range-separated ADC(2)-based approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18: https://doi.org/10.1021/acs.jctc.1c01100, 2022
Dávid Mester, Mihály Kállay: Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches?, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18: submitted, 2022
Sanim Rahman, Vered Wineman‐Fisher, Péter R. Nagy, Yasmine Al‐Hamdani, Alexandre Tkatchenko, Sameer Varma: Methyl‐Induced Polarization Destabilizes the Noncovalent Interactions of N‐Methylated Lysines, CHEMISTRY-A EUROPEAN JOURNAL 27: pp. 11005, 2021
Levente Kárpáti, Ádám Ganyecz, Tibor Nagy, Gergely Hamar, Eszter Banka, Mihály Kállay, and Viktória Vargha: Synthesis and characterisation of isphorondiamine based oligoamides: Catalytic effect of amides during the curing of epoxy resins, POLYMER BULLETIN 77: pp. 4655–4678, 2020
László Gyevi-Nagy, Mihály Kállay, and Péter R. Nagy: Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 860, 2021
Dávid Mester, Mihály Kállay: A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 927, 2021
P. Bernát Szabó, József Csóka, Mihály Kállay, Péter R. Nagy: A linear scaling open-shell MP2 approach: algorithm, benchmarks, and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 2886, 2021
Péter R. Nagy, Yasmine S. Al-Hamdani, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko: Interactions between large molecules pose a puzzle for reference quantum mechanical methods, NATURE COMMUNICATIONS 12: pp. 3927, 2021
Dávid Mester, Mihály Kállay: Spin-scaled range-separated double-hybrid density functional theory for excited states, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 17: pp. 4211, 2021
Bence Hégely, Mihály Kállay: Multilevel approach to the initial guess for self-consistent field calculations, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 121: Paper e26782, 2022
Péter R. Nagy, László Gyevi-Nagy, Mihály Kállay: Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies, MOLECULAR PHYSICS 119: Paper e1963495, 2021
Ádám Ganyecz, Mihály Kállay: Implementation and optimization of the embedded cluster reference interaction site model, JOURNAL OF PHYSICAL CHEMISTRY A 126: pp. 2417-2429, 2022
Dávid Mester, Mihály Kállay: Accurate spectral properties within double-hybrid density functional theory: A spin-scaled range-separated ADC(2)-based approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18: pp. 865, 2022
Dávid Mester, Mihály Kállay: Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches?, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18: pp. 1646, 2022
Sanim Rahman, Vered Wineman‐Fisher, Péter R. Nagy, Yasmine Al‐Hamdani, Alexandre Tkatchenko, Sameer Varma: Methyl‐Induced Polarization Destabilizes the Noncovalent Interactions of N‐Methylated Lysines, CHEMISTRY-A EUROPEAN JOURNAL 27: pp. 11005, 2021
Péter R. Nagy, László Gyevi-Nagy, Balázs Lőrincz, Mihály Kállay: Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation, MOLECULAR PHYSICS 120: Paper 2109526, 2022
Anna Ott, Péter R. Nagy, Zoltán Benkő: Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics, INORGANIC CHEMISTRY 61: pp. 16266-16281, 2022
Bence Hégely, Ádám B. Szirmai, Dávid Mester, Attila Tajti, Péter G. Szalay, Mihály Kállay: Performance of Multilevel Methods for Excited States, JOURNAL OF PHYSICAL CHEMISTRY A 126: pp. 6548-6557, 2022
Adrien Paudics, Dóra Hessz, Márton Bojtár, István Bitter, Viola Horváth, Mihály Kállay, Miklós Kubinyi: A pillararene-based indicator displacement assay for the fluorescence detection of vitamin B1, SENSORS AND ACTUATORS B-CHEMICAL 369: Paper 132364, 2022
Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy, Péter R. Nagy: Basis set limit CCSD(T) energies for extended molecules via a reduced-cost explicitly correlated approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: pp. 174-189, 2023
József Csóka, Mihály Kállay: Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods, JOURNAL OF CHEMICAL PHYSICS 158: Paper 024110, 2023
Alexandra Egyed, Krisztina Németh, Tibor Á. Molnár, Mihály Kállay, Péter Kele, Márton Bojtár: Turning Red without Feeling Embarrassed-Xanthenium-Based Photocages for Red-Light Activated Phototherapeutics, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 145: in press, 2023
Dávid Mester, Mihály Kállay: Double-hybrid density functional theory for core excitations: Theory and benchmark calculations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: in press, 2023
Dávid Mester, Mihály Kállay: Reduced-cost second-order algebraic-diagrammatic construction method for core excitations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: submitted, 2023
Dávid Mester, Mihály Kállay: Accurate spectral properties within double-hybrid density functional theory: A spin-scaled range-separated ADC(2)-based approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18: pp. 865, 2022
Dávid Mester, Mihály Kállay: Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches?, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18: pp. 1646, 2022
Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy, Péter R. Nagy: Basis set limit CCSD(T) energies for extended molecules via a reduced-cost explicitly correlated approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: pp. 174-189, 2023
József Csóka, Mihály Kállay: Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods, JOURNAL OF CHEMICAL PHYSICS 158: Paper 024110, 2023
Alexandra Egyed, Krisztina Németh, Tibor Á. Molnár, Mihály Kállay, Péter Kele, Márton Bojtár: Turning Red without Feeling Embarrassed-Xanthenium-Based Photocages for Red-Light Activated Phototherapeutics, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 145: 4026-4034, 2023
Dávid Mester, Mihály Kállay: Double-hybrid density functional theory for core excitations: Theory and benchmark calculations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: pp. 1310-1321, 2023
Dávid Mester, Mihály Kállay: Reduced-cost second-order algebraic-diagrammatic construction method for core excitations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: 2850-2862, 2023
Dóra Hessz, Etelka Kiss, Márton Bojtár, Attila Kunfi, Dávid Mester, Mihály Kállay, Miklós Kubinyi: Photochemistry of a water-soluble coumarin-based photoswitch, DYES AND PIGMENTS 221: pp. 111821, 2024
Réka A. Horváth, Mihály Kállay: Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach, MOLECULAR PHYSICS 122: Paper e2304103, 2024
Silvia Di Grande, Mihály Kállay, Vincenzo Barone: Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry, JOURNAL OF COMPUTATIONAL CHEMISTRY 44: pp. 2149, 2023
Dávid Mester, Mihály Kállay: Basis set limit of CCSD(T) energies: Explicit correlation versus density-based basis-set correction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: pp. 8210, 2023
P. Bernát Szabó, József Csóka, Mihály Kállay, Péter R. Nagy: Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: pp. 8166, 2023
Dávid Mester, Mihály Kállay: Vertical ionization potentials and electron affinities at the double-hybrid density functional level, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: pp. 3982, 2023
József Csóka, Bence Hégely, Péter R. Nagy, Mihály Kállay: Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces, JOURNAL OF CHEMICAL PHYSICS 160: submitted, 2024
Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay: Projection based embedding with projected atomic orbitals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 20: submitted, 2024
Benjamin Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides: A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 145: pp. 25372, 2023
Julian M. Delgado, Péter R. Nagy, Sameer Varma: Polarizable AMOEBA model for simulating Mg2+·protein·nucleotide complexes, JOURNAL OF CHEMICAL INFORMATION AND MODELLING 64: pp. 378, 2024
Apurba Nandi and Péter R. Nagy: State-of-the-art machine learning and accelerated quantum chemistry make gold standard potential energy surfaces accessible for medium-sized molecules, ARTIFICIAL INTELLIGENCE CHEMISTRY 2: pp. 100036, 2023




 

Events of the project

  
2023-03-08 10:13:27
Résztvevők változása
2022-09-26 11:47:06
Résztvevők változása
2018-12-19 12:53:48
Résztvevők változása



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