Items where Author is "Kállay, Mihály"

Article

Nagy, Péter R. and Gyevi-Nagy, László and Kállay, Mihály (2021) Basis set truncation corrections for improved frozen natural orbital CCSD (T) energies. Molecular Physics. e1963495. ISSN 0026-8976, ESSN: 1362-3028

Kállay, Mihály and Horváth, Réka A. and Gyevi-Nagy, László and Nagy, Péter R. (2021) Size-consistent explicitly correlated triple excitation correction. The Journal of Chemical Physics, 155 (3). 034107. ISSN 0021-9606

Nagy, Péter R. and Al-Hamdani, Yasmine S. and Zen, Andrea and Barton, Dennis and Kállay, Mihály and Brandenburg, Jan Gerit and Tkatchenko, Alexandre (2021) Interactions between large molecules pose a puzzle for reference quantum mechanical methods. NATURE COMMUNICATIONS, 12 (1). ISSN 2041-1723

Szabó, P. Bernát and Csóka, József and Kállay, Mihály and Nagy, Péter R. (2021) Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (5). pp. 2886-2905. ISSN 1549-9618

Gyevi-Nagy, László and Kállay, Mihály and Nagy, Péter R. (2021) Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (2). pp. 860-878. ISSN 1549-9618

Al-Hamdani, Yasmine S. and Nagy, Péter and Zen, Andrea and Barton, Dennis and Kállay, Mihály (2021) Interactions between large molecules pose a puzzle for reference quantum mechanical methods. NATURE COMMUNICATIONS, 12 (1). ISSN 2041-1723

Kállay, Mihály and Nagy, Péter R. and Mester, Dávid and Rolik, Zoltán and Samu, Gyula and Csontos, József and Csóka, József and Szabó, P. Bernát and Gyevi-Nagy, László and Hégely, Bence and Ladjánszki, István and Szegedy, Lóránt and Ladóczki, Bence and Petrov, Klára and Farkas, Máté and Mezei, Pál D. and Ganyecz, Ádám (2020) The MRCC program system: Accurate quantum chemistry from water to proteins. JOURNAL OF CHEMICAL PHYSICS, 152 (7). 074107. ISSN 0021-9606

Gyevi-Nagy, László and Kállay, Mihály and Nagy, Péter R. (2020) Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (1). pp. 366-384. ISSN 1549-9618

Nagy, Péter R. and Kállay, Mihály (2019) 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. ISSN 1549-9618

Mester, Dávid and Kállay, Mihály (2019) Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15 (3). pp. 1690-1704. ISSN 1549-9618

Szakács, Zoltán and Bojtár, Márton Gáspár and Hessz, Dóra and Rousseva, Sylvia and Bitter, István and Kállay, Mihály (2019) Strong ion pair charge transfer interaction of 1,8-naphthalimide-bipyridinium conjugates with basic anions – Towards the development of new type turn-on fluorescent anion sensors. NEW JOURNAL OF CHEMISTRY. ISSN 1144-0546

Rapi, Zsolt and Nemcsok, Tamás and Grün, Alajos and Pálvölgyi, Ádám and Samu, Gyula and Hessz, Dóra and Kubinyi, Miklós and Kállay, Mihály and Keglevich, György and Bakó, Péter (2018) Asymmetric cyclopropanation reactions catalyzed by carbohydrate-based crown ethers. TETRAHEDRON, 74 (27). pp. 3512-3526. ISSN 0040-4020

Hégely, Bence and Nagy, Péter R. and Kállay, Mihály (2018) Dual basis set approach for density functional and wave function embedding schemes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION (14). pp. 4600-4615. ISSN 1549-9618

Samu, Gyula and Kállay, Mihály (2018) Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals. JOURNAL OF CHEMICAL PHYSICS, 149 (12). pp. 1-20. ISSN 0021-9606

Szakács, Zoltán and Rousseva, Sylvia and Bojtár, Márton and Hessz, Dóra and Bitter, István and Kállay, Mihály and Kubinyi, Miklós (2018) Experimental evidence of TICT state in 4-piperidinyl-1,8-naphthalimide – a kinetic and mechanistic study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20. pp. 1-10. ISSN 1463-9076

Ganyecz, Ádám and Kállay, Mihály and Csontos, József (2018) 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, 2018 (122). pp. 5993-6006. ISSN 1089-5639

Hessz, Dóra and Bojtár, Márton and Mester, Dávid and Szakács, Zoltán and Bitter, István and Kállay, Mihály (2018) Hydrogen bonding effects on the fluorescence properties of 4′-diethylamino-3-hydroxyflavone in water and water-acetone mixtures. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 203. pp. 96-105. ISSN 1386-1425

Kállay-Menyhárd, Alfréd and Kirschweng, Balázs László and Hári, József and Polyák, Péter and Nagyné László, Krisztina and Hórvölgyi, Zoltán and Albert, Emőke and Kubinyi, Miklós and Gyarmati, Benjámin Sándor and Szilágyi, András Ferenc and Kállay, Mihály (2018) Kutatómunka a BME Fizikai Kémia és Anyagtudományi Tanszékén. MAGYAR KÉMIAI FOLYÓIRAT - KÉMIAI KÖZLEMÉNYEK (1997-), 124 (3). pp. 142-148. ISSN 1418-9933

Rolik, Zoltán and Kállay, Mihály (2018) Novel strategy to implement active-space coupled-cluster methods. JOURNAL OF CHEMICAL PHYSICS, 148. pp. 1-17. ISSN 0021-9606

R. Nagy, Péter and Samu, Gyula and Kállay, Mihály (2018) 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. ISSN 1549-9618

Bagi, Péter and Juhász, Kinga and Kállay, Mihály and Hessz, Dóra and Kubinyi, Miklós (2018) Preparation of enantiopure 1‐isopentyl‐3‐methyl‐3‐phospholene 1‐oxide via the formation of diastereomeric complexes. HETEROATOM CHEMISTRY, 29 (1). pp. 1-8. ISSN 1042-7163

Mester, Dávid and R. Nagy, Péter and Kállay, Mihály (2018) Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. JOURNAL OF CHEMICAL PHYSICS, 148. 094111. ISSN 0021-9606

Mezei, Pál D. and Csonka, Gábor I. and Kállay, Mihály (2018) Simple modifications of the SCAN meta-generalized gradient approximation functional. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. pp. 1-22. ISSN 1549-9618

Bojtár, Márton and Janzsó-Berend, Péter Zoltán and Mester, Dávid and Hessz, Dóra and Kállay, Mihály and Kubinyi, Miklós and Bitter, István (2018) An uracil-linked hydroxyflavone probe for the recognition of ATP. BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, 14. pp. 747-755. ISSN 1860-5397

Müller, Péter and Bere, József and Fekete, Erika and Nagy, Balázs and Kállay, Mihály and Gyarmati, Benjámin and Móczó, János and Pukánszky, Béla (2017) Interactions, structure and properties in PLA/plasticized starch blends. POLYMER, 103. pp. 9-18. ISSN 0032-3861

Ganyecz, Ádám and Kállay, Mihály and Csontos, József (2017) Accurate Theoretical Thermochemistry for Fluoroethyl Radicals. JOURNAL OF PHYSICAL CHEMISTRY A, 121 (5). pp. 1153-1162. ISSN 1089-5639

Mezei, Pál and Csonka, Gábor István and Ruzsinszky, Adrienn and Kállay, Mihály (2017) Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (2). pp. 796-803. ISSN 1549-9618

Samu, Gyula and Kállay, Mihály (2017) Efficient evaluation of three-center Coulomb integrals. JOURNAL OF CHEMICAL PHYSICS, 146. p. 204101. ISSN 0021-9606

Mezei, Pál Dániel and Csonka, Gábor I. and Kállay, Mihály (2017) Electron density errors and density-driven exchange-correlation energy errors in approximate density functional calculations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13. pp. 1-21. ISSN 1549-9618

Ganyecz, Ádám and Kállay, Mihály and Csontos, József (2017) Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (9). pp. 4193-4204. ISSN 1549-9618

Nagy, Péter and Kállay, Mihály (2017) Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. JOURNAL OF CHEMICAL PHYSICS, 146 (21). p. 214106. ISSN 0021-9606

Mester, Dávid and R. Nagy, Péter and Kállay, Mihály (2017) Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions. JOURNAL OF CHEMICAL PHYSICS, 146. ISSN 0021-9606

Szakács, Zoltán and Kállay, Mihály and Kubinyi, Miklós (2017) Theoretical study on the photooxygenation and photorearrangement reactions of 3-hydroxyflavone. RSC Advances, 7. p. 32185. ISSN 2046-2069

Kirschweng, Balázs and Sárközi, Márk and Hégely, Bence and Samu, Gyula and Hári, József and Tátraaljai, Dóra and Földes, Enikő and Kállay, Mihály and Pukánszky, Béla and Bence, Kristóf (2016) Melt stabilization of polyethylene with dihydromyricetin, a natural antioxidant. Polymer Degradation and Stability, 133. pp. 192-200. ISSN 0141-3910

Rapi, Zsolt and Grün, Alajos and Nemcsok, Tamás and Hessz, Dóra and Kállay, Mihály and Kubinyi, Miklós and Keglevich, György and Bakonyi, Péter (2016) Crown ether derived from D-glucose as an efficient phase-transfer catalyst for the enantioselective Michael addition of malonates to enones. Tetrahedron Asymmetry, 27 (19). pp. 960-972. ISSN 0957-4166

Bojtár, Márton Gáspár and Szakács, Zoltán and Hessz, Dóra and Bazsó, Fanni Laura and Kállay, Mihály and Kubinyi, Miklós and Bitter, István (2016) Supramolecular FRET modulation by pseudorotaxane formation of a ditopic stilbazolium dye and carboxylato-pillar[5]arene. Dye and pigments, 133. pp. 415-423. ISSN 0143-7208

Hári, József and Polyák, Péter and Mester, Dávid and Mičušík, Matej and Omastová, Mária and Kállay, Mihály and Pukánszky, Béla (2016) Adsorption of an active molecule on the surface of halloysite for controlled release application: Interaction, orientation, consequences. Applied Clay Science, 132. pp. 167-174. ISSN 0169-1317

Csontos, József and Nagy, Balázs and Gyevi-Nagy, László and Kállay, Mihály and Tasi, Gyula (2016) Enthalpy Differences of the n‐Pentane Conformers. Journal of Chemical Theory and Computation (12). p. 2679. ISSN 1549-9618

Csontos, József and Nagy, Balázs and Gyevi-Nagy, László and Kállay, Mihály and Tasi, Gyula (2016) Enthalpy Differences of the n-Pentane Conformers. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (6). pp. 2679-2688. ISSN 1549-9618

Hégely, Bence and Nagy, Péter and Ferenczy, György and Kállay, Mihály (2016) Exact density functional and wave function embedding schemes based on orbital localization. JOURNAL OF CHEMICAL PHYSICS, 145. pp. 1-12. ISSN 0021-9606

Bagi, Péter and Czugler, Mátyás and Hessz, Dóra and Kállay, Mihály and Kubinyi, Miklós and Szilvási, Tibor and Pongrácz, Péter and Kollár, László and Timári, István and Kövér, E. Katalin and Drahos, László and Fogassy, Elemér and Keglevich, György (2016) Synthesis, Characterization and Application of Platinum(II) Complexes Incorporating Racemic and Optically Active 1-Phenyl-1,2,3,6-Tetrahydrophosphinine Ligand. HETEROATOM CHEMISTRY, 27 (2). pp. 91-101. ISSN 1042-7163

R. Nagy, Péter and Samu, Gyula and Kállay, Mihály (2016) An integral-direct linear-scaling second-order Møller–Plesset approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12. pp. 1-18. ISSN 1549-9618

Szakács, Zoltán and Bojtár, Márton and Drahos, László and Hessz, Dóra and Kállay, Mihály and Vidóczy, Tamás and Bitter, István and Kubinyi, Miklós (2016) The kinetics and mechanism of photooxygenation of 4’-diethylamino-3-hydroxyflavone. PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES, 15. pp. 219-227. ISSN 1474-905X

Bagi, Péter and Fekete, András and Kállay, Mihály and Hessz, Dóra and Kubinyi, Miklós and Holczbauer, Tamás and Czugler, Mátyás and Fogassy, Elemér and Keglevich, György (2015) A Case-Study on the Resolution of the 1-i-Butyl-3-methyl-3-phospholene 1-Oxide via Diastereomeric Complex Formation Using TADDOL Derivatives and via Diastereomeric Coordination Complexes Formed from the Calcium Salts of O,O’-Diaroyl-(2R,3R)-tartaric Acids. HETEROATOM CHEMISTRY, 26 (1). pp. 79-90. ISSN 1042-7163

Kállay, Mihály (2015) Linear-scaling implementation of the direct random-phase approximation. JOURNAL OF CHEMICAL PHYSICS, 142 (20). pp. 1-17. ISSN 0021-9606

Cserép, Balázs Gergely and Demeter, Orsolya and Bätzner, Effi and Kállay, Mihály and Wagenknecht, Hans-Achim and Kele, Péter (2015) Synthesis and evaluation of nicotinic acid derived tetrazines for bioorthogonal labeling. SYNTHESIS-STUTTGART, 47 (18). pp. 2738-2744. ISSN 0039-7881

Ganyecz, Ádám and Csontos, József and Nagy, Balázs and Kállay, Mihály (2015) Theoretical and Thermochemical Network Approaches To Determine the Heats of Formation for HO2 and Its Ionic Counterparts. JOURNAL OF PHYSICAL CHEMISTRY A, 119. pp. 1164-1176. ISSN 1089-5639

Ganyecz, Ádám and Csontos, József and Nagy, Balázs and Kállay, Mihály (2015) Theoretical and Thermochemical Network Approaches To Determine the Heats of Formation for HO2 and Its Ionic Counterparts. JOURNAL OF PHYSICAL CHEMISTRY A, 119 (7). pp. 1164-1176. ISSN 1089-5639

Mester, Dávid and Csontos, József and Kállay, Mihály (2015) Unconventional bond functions for quantum chemical calculations. THEORETICAL CHEMISTRY ACCOUNTS, 134 (6). P.74. ISSN 1432-881X

Mester, Dávid and Csontos, József and Kállay, Mihály (2015) Unconventional bond functions for quantum chemical calculations. THEORETICAL CHEMISTRY ACCOUNTS, 134 (6). No. 74. ISSN 1432-881X

Herner, András and Girona, G. E. and Nikić, I. and Kállay, Mihály and Lemke, E. A. and Kele, Péter (2014) New Generation of Bioorthogonally Applicable Fluorogenic Dyes with Visible Excitations and Large Stokes Shifts. BIOCONJUGATE CHEMISTRY, 25 (7). pp. 1370-1374. ISSN 1043-1802

Bagi, Péter and Fekete, András and Kállay, Mihály and Hessz, Dóra and Kubinyi, Miklós and Holczbauer, Tamás and Czugler, Mátyás and Fogassy, Elemér and Keglevich, György (2014) Resolution of 1-n-Butyl-3-Methyl-3-Phospholene 1-Oxide with TADDOL Derivatives and Calcium Salts of O,O’-Dibenzoyl-(2R,3R)- or O,O’-di-p-Toluoyl-(2R,3R)-tartaric Acid. CHIRALITY: THE PHARMACOLOGICAL, BIOLOGICAL, AND CHEMICAL CONSEQUENCES OF MOLECULAR ASYMMETRY, 26 (3). pp. 174-182. ISSN 0899-0042

Bagi, Péter and Kállay, Mihály and Hessz, Dóra and Kubinyi, Miklós and Holczbauer, Tamás and Czugler, Mátyás and Keglevich, György (2014) Resolution of 1-n-propoxy-3-methyl-3-phospholene 1-oxide by diastereomeric complex formation using TADDOL derivatives and calcium salts of O,O '-dibenzoyl-(2R,3R)- or O,O '-di-p-toluoyl-(2R,3R)-tartaric acid. TETRAHEDRON-ASYMMETRY, 25 (4). pp. 318-326. ISSN 0957-4166, ESSN: 1362-511X

Hessz, Dóra and Hégely, Bence and Kállay, Mihály and Vidóczy, Tamás and Kubinyi, Miklós (2014) Solvation and Protonation of Coumarin 102 in Aqueous Media - a Fluorescence Spectroscopic and Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY A, 118. pp. 5238-5247. ISSN 1089-5639

Kállay, Mihály (2014) A systematic way for the cost reduction of density fitting methods. JOURNAL OF CHEMICAL PHYSICS, 141 (24). pp. 1-14. ISSN 0021-9606

Pham, Truong Son and Gönczi, Katalin and Kardos, György and Süle, Krisztina and Hegedűs, László and Kállay, Mihály and Kubinyi, Miklós and Szabó, Pál and Petneházy, Imre and Tőke, László and Jászay, Zsuzsa (2013) Cinchona based squaramide catalysed enantioselective Michael addition of a-nitrophosphonates to aryl acrylates: enantioselective synthesis of quaternary a-aminophosphonates. Tetrahedron: Asymmetry, 24 (24). pp. 1605-1614. ISSN 0957-4166

Rolik, Zoltán and Szegedy, Lóránt and Ladjanszki, István and Ladoczki, Bence and Kállay, Mihály (2013) An efficient linear-scaling CCSD(T) method based on local natural orbitals. JOURNAL OF CHEMICAL PHYSICS, 139 (9). 094105/1-17. ISSN 0021-9606

Varga, R. Balázs and Kállay, Mihály and Hegyi, Krisztina and Béni, Szabolcs and Kele, Péter (2012) A non-fluorinated monobenzocyclooctyne for rapid cooper-free click reactions. CHEMISTRY-A EUROPEAN JOURNAL, 18 (3). pp. 822-828. ISSN 0947-6539

Rolik, Zoltán and Kállay, Mihály (2011) A general-order local coupled-cluster method based on the cluster-in-molecule approach. JOURNAL OF CHEMICAL PHYSICS, 135 (10). pp. 1-18. ISSN 0021-9606

Das, Sanghamitra and Mukherjee, Debashis and Kállay, Mihály (2010) Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz. JOURNAL OF CHEMICAL PHYSICS, 132 (7). pp. 1-13. ISSN 0021-9606

Nataraj, Huliyar S. and Kállay, Mihály and Visscher, Lucas (2010) General implementation of the relativistic coupled-cluster method. JOURNAL OF CHEMICAL PHYSICS, 133 (23). pp. 1-13. ISSN 0021-9606

Csontos, József and Rolik, Zoltán and Das, Sanghamitra and Kállay, Mihály (2010) High-Accuracy Thermochemistry of Atmospherically Important Fluorinated and Chlorinated Methane Derivatives. JOURNAL OF PHYSICAL CHEMISTRY A, 114 (50). pp. 13093-13103. ISSN 1089-5639

Kállay, Mihály and Gauss, Jürgen (2008) Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case. JOURNAL OF CHEMICAL PHYSICS, 129 (14). pp. 1-9. ISSN 0021-9606

Monograph

Kállay, Mihály and Baranyai, Péter and Csontos, József and Das, Sanghamitra and Kubinyi, Miklós and Pál, Krisztina (2012) Nagy pontosságú modellek az elméleti kémiában és spektroszkópiai alkalmazások = High-accuracy models in theoretical chemistry and their applications to spectroscopy. Project Report. OTKA.

Szalay, Péter and Kállay, Mihály (2009) Magasabb gerjesztések figyelembevétele molekulák és gyökök kvantumkémiai leírása során: módszerfejlesztés és alkalmazás = The role of higher excitations in the quantum chemical description of molecules and radicals: method development and applications. Project Report. OTKA.

Surján, Péter and Kállay, Mihály and Kohalmi, Dóra and Rolik, Zoltán and Szabados, Ágnes and Tóth, Gábor (2009) Modellek a kvantumkémiában = Models in Quantum Chemistry. Project Report. OTKA.

Kállay, Mihály (2009) Nagy pontosságú számítások az elméleti kémiában: módszerfejlesztés és alkalmazás = High-accuracy calculations in theoretical chemistry: method development and application. Project Report. OTKA.