| HEAT: High accuracy extrapolated ab initio thermochemistry A Tajti, PG Szalay, AG Császár, M Kállay, J Gauss, EF Valeev, ... The Journal of chemical physics 121 (23), 11599-11613, 2004 | 853 | 2004 |
| Higher excitations in coupled-cluster theory M Kállay, PR Surján The Journal of chemical physics 115 (7), 2945-2954, 2001 | 766 | 2001 |
| W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range AD Boese, M Oren, O Atasoylu, JML Martin, M Kállay, J Gauss The Journal of chemical physics 120 (9), 4129-4141, 2004 | 544 | 2004 |
| Coupled-cluster methods including noniterative corrections for quadruple excitations YJ Bomble, JF Stanton, M Kállay, J Gauss The Journal of chemical physics 123 (5), 2005 | 428 | 2005 |
| Approximate treatment of higher excitations in coupled-cluster theory M Kállay, J Gauss The Journal of chemical physics 123 (21), 2005 | 416 | 2005 |
| High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification YJ Bomble, J Vázquez, M Kállay, C Michauk, PG Szalay, AG Császár, ... The Journal of chemical physics 125 (6), 2006 | 388 | 2006 |
| Calculation of excited-state properties using general coupled-cluster and configuration-interaction models M Kállay, J Gauss The Journal of chemical physics 121 (19), 9257-9269, 2004 | 377 | 2004 |
| An efficient linear-scaling CCSD (T) method based on local natural orbitals Z Rolik, L Szegedy, I Ladjánszki, B Ladóczki, M Kállay The Journal of chemical physics 139 (9), 2013 | 342 | 2013 |
| The MRCC program system: Accurate quantum chemistry from water to proteins M Kállay, PR Nagy, D Mester, Z Rolik, G Samu, J Csontos, J Csóka, ... The Journal of chemical physics 152 (7), 2020 | 299 | 2020 |
| A general state-selective multireference coupled-cluster algorithm M Kállay, PG Szalay, PR Surján The Journal of chemical physics 117 (3), 980-990, 2002 | 281 | 2002 |
| Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory M Heckert, M Kállay, DP Tew, W Klopper, J Gauss The Journal of chemical physics 125 (4), 2006 | 275 | 2006 |
| MRCC, a quantum chemical program suite M Kállay, Z Rolik, J Csontos, I Ladjánszki, L Szegedy, B Ladóczki, ... URL: http://www. mrcc. hu, accessed August 26th 56, 2016 | 258 | 2016 |
| Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory J Gauss, A Tajti, M Kállay, JF Stanton, PG Szalay The Journal of chemical physics 125 (14), 2006 | 224 | 2006 |
| State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve GKL Chan, M Kállay, J Gauss The Journal of chemical physics 121 (13), 6110-6116, 2004 | 221 | 2004 |
| Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations M Heckert, MÁ KÁllay, J Gauss Molecular Physics 103 (15-16), 2109-2115, 2005 | 202 | 2005 |
| Analytic second derivatives for general coupled-cluster and configuration-interaction models M Kállay, J Gauss The Journal of chemical physics 120 (15), 6841-6848, 2004 | 197 | 2004 |
| A general-order local coupled-cluster method based on the cluster-in-molecule approach Z Rolik, M Kállay The Journal of chemical physics 135 (10), 2011 | 196 | 2011 |
| Analytic first derivatives for general coupled-cluster and configuration interaction models M Kállay, J Gauss, PG Szalay The Journal of chemical physics 119 (6), 2991-3004, 2003 | 194 | 2003 |
| Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical … M Kállay, J Gauss The Journal of chemical physics 129 (14), 2008 | 165 | 2008 |
| Computing coupled-cluster wave functions with arbitrary excitations M Kállay, PR Surján The Journal of Chemical Physics 113 (4), 1359-1365, 2000 | 159 | 2000 |
| The barrier height of the F+ H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations HJ Werner, M Kállay, J Gauss The Journal of chemical physics 128 (3), 2008 | 146 | 2008 |
| Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz S Das, D Mukherjee, M Kállay The Journal of chemical physics 132 (7), 2010 | 138 | 2010 |
| Approaching the basis set limit of CCSD (T) energies for large molecules with local natural orbital coupled-cluster methods PR Nagy, M Kállay Journal of Chemical Theory and Computation 15 (10), 5275-5298, 2019 | 126 | 2019 |
| Linear-scaling implementation of the direct random-phase approximation M Kállay The Journal of chemical physics 142 (20), 2015 | 112 | 2015 |
| Optimization of the linear-scaling local natural orbital CCSD (T) method: Improved algorithm and benchmark applications PR Nagy, G Samu, M Kállay Journal of Chemical Theory and Computation 14 (8), 4193-4215, 2018 | 110 | 2018 |
| Exact density functional and wave function embedding schemes based on orbital localization B Hégely, PR Nagy, GG Ferenczy, M Kállay The Journal of Chemical Physics 145 (6), 2016 | 102 | 2016 |
| High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives J Csontos, Z Rolik, S Das, M Kallay The Journal of Physical Chemistry A 114 (50), 13093-13103, 2010 | 100 | 2010 |
| A Non‐Fluorinated Monobenzocyclooctyne for Rapid Copper‐Free Click Reactions BR Varga, M Kállay, K Hegyi, S Béni, P Kele Chemistry–A European Journal 18 (3), 822-828, 2012 | 98 | 2012 |
| A new family of bioorthogonally applicable fluorogenic labels A Herner, I Nikić, M Kállay, EA Lemke, P Kele Organic & biomolecular chemistry 11 (20), 3297-3306, 2013 | 86 | 2013 |
| An integral-direct linear-scaling second-order Møller–Plesset approach PR Nagy, G Samu, M Kállay Journal of Chemical Theory and Computation 12 (10), 4897-4914, 2016 | 85 | 2016 |
| Optimization of the linear-scaling local natural orbital CCSD (T) method: Redundancy-free triples correction using Laplace transform PR Nagy, M Kállay The Journal of Chemical Physics 146 (21), 2017 | 82 | 2017 |
| Interactions between large molecules pose a puzzle for reference quantum mechanical methods YS Al-Hamdani, PR Nagy, A Zen, D Barton, M Kállay, JG Brandenburg, ... Nature Communications 12 (1), 3927, 2021 | 77 | 2021 |
| Interactions, structure and properties in PLA/plasticized starch blends P Müller, J Bere, E Fekete, J Móczó, B Nagy, M Kállay, B Gyarmati, ... Polymer 103, 9-18, 2016 | 75 | 2016 |
| Calculation of Electronic g-Tensors using Coupled Cluster Theory J Gauss, M Kallay, F Neese The Journal of Physical Chemistry A 113 (43), 11541-11549, 2009 | 74 | 2009 |
| High excitations in coupled-cluster series: vibrational energy levels of ammonia T Rajamäki, M Kállay, J Noga, P Valiron, L Halonen* Molecular Physics 102 (21-22), 2297-2310, 2004 | 72 | 2004 |
| Melt stabilization of polyethylene with dihydromyricetin, a natural antioxidant B Kirschweng, K Bencze, M Sárközi, B Hégely, G Samu, J Hári, ... Polymer Degradation and Stability 133, 192-200, 2016 | 70 | 2016 |
| Construction and application of a new dual-hybrid random phase approximation PD Mezei, GI Csonka, A Ruzsinszky, M Kállay Journal of chemical theory and computation 11 (10), 4615-4626, 2015 | 68 | 2015 |
| The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes G Tasi, R Izsák, G Matisz, AG Császár, M Kállay, B Ruscic, JF Stanton ChemPhysChem 7 (8), 1664-1667, 2006 | 66 | 2006 |
| Conditionally activatable visible-light photocages M Bojtár, K Németh, F Domahidy, G Knorr, A Verkman, M Kállay, P Kele Journal of the American Chemical Society 142 (35), 15164-15171, 2020 | 61 | 2020 |
| General implementation of the relativistic coupled-cluster method HS Nataraj, M Kállay, L Visscher The Journal of chemical physics 133 (23), 2010 | 61 | 2010 |
| Electron density errors and density-driven exchange-correlation energy errors in approximate density functional calculations PD Mezei, GI Csonka, M Kállay Journal of chemical theory and computation 13 (10), 4753-4764, 2017 | 59 | 2017 |
| Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions D Mester, PR Nagy, M Kállay The Journal of Chemical Physics 146 (19), 2017 | 58 | 2017 |
| Towards highly accurate ab initio thermochemistry of larger systems: Benzene ME Harding, J Vázquez, J Gauss, JF Stanton, M Kállay The Journal of chemical physics 135 (4), 2011 | 58 | 2011 |
| Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations YJ Bomble, JC Saeh, JF Stanton, PG Szalay, M Kállay, J Gauss The Journal of chemical physics 122 (15), 2005 | 57 | 2005 |
| Integral-direct and parallel implementation of the CCSD (T) method: Algorithmic developments and large-scale applications L Gyevi-Nagy, M Kállay, PR Nagy Journal of chemical theory and computation 16 (1), 366-384, 2019 | 56 | 2019 |
| Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level J Gauss, K Ruud, M Kállay The Journal of chemical physics 127 (7), 2007 | 56 | 2007 |
| Benchmark thermochemistry of the hydroperoxyl radical BA Flowers, PG Szalay, JF Stanton, M Kállay, J Gauss, AG Császár The Journal of Physical Chemistry A 108 (15), 3195-3199, 2004 | 55 | 2004 |
| A systematic way for the cost reduction of density fitting methods M Kállay The Journal of chemical physics 141 (24), 2014 | 54 | 2014 |
| MRCC, a string-based quantum chemical program suite M Kállay Budapest University of Technology and Economics, Budapest, Hungary, 2001 | 50 | 2001 |
| Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments D Mester, PR Nagy, M Kállay The Journal of Chemical Physics 148 (9), 2018 | 49 | 2018 |
| On the protonation of water A Bodi, J Csontos, M Kállay, S Borkar, B Sztáray Chemical Science 5 (8), 3057-3063, 2014 | 46 | 2014 |
| Relativistic general-order coupled-cluster method for high-precision calculations: Application to the Al atomic clock M Kállay, HS Nataraj, BK Sahoo, BP Das, L Visscher Physical Review A 83 (3), 030503, 2011 | 44 | 2011 |
| New generation of bioorthogonally applicable fluorogenic dyes with visible excitations and large stokes shifts A Herner, G Estrada Girona, I Nikic, M Kállay, EA Lemke, P Kele Bioconjugate chemistry 25 (7), 1370-1374, 2014 | 43 | 2014 |
| Metal complexes of the merocyanine form of nitrobenzospyran: Structure, optical spectra, stability M Kubinyi, O Varga, P Baranyai, M Kállay, R Mizsei, G Tárkányi, ... Journal of Molecular Structure 1000 (1-3), 77-84, 2011 | 43 | 2011 |
| Equilibrium geometry of the ethynyl (CCH) radical PG Szalay, LS Thøgersen, J Olsen, M Kállay, J Gauss The Journal of Physical Chemistry A 108 (15), 3030-3034, 2004 | 43 | 2004 |
| Accurate reduced-cost CCSD (T) energies: parallel implementation, benchmarks, and large-scale applications L Gyevi-Nagy, M Kállay, PR Nagy Journal of Chemical Theory and Computation 17 (2), 860-878, 2021 | 42 | 2021 |
| A simple range-separated double-hybrid density functional theory for excited states D Mester, M Kallay Journal of Chemical Theory and Computation 17 (2), 927-942, 2021 | 42 | 2021 |
| Calculation of frequency-dependent polarizabilities using general coupled-cluster models M Kállay, J Gauss Journal of Molecular Structure: THEOCHEM 768 (1-3), 71-77, 2006 | 41 | 2006 |
| Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory S Das, M Kállay, D Mukherjee The Journal of chemical physics 133 (23), 2010 | 40 | 2010 |
| High-accuracy theoretical thermochemistry of atmospherically important sulfur-containing molecules B Nagy, P Szakács, J Csontos, Z Rolik, G Tasi, M Kállay The Journal of Physical Chemistry A 115 (26), 7823-7833, 2011 | 39 | 2011 |
| Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches? D Mester, M Kállay Journal of Chemical Theory and Computation 18 (3), 1646-1662, 2022 | 36 | 2022 |
| Dual basis set approach for density functional and wave function embedding schemes B Hegely, PR Nagy, M Kallay Journal of chemical theory and computation 14 (9), 4600-4615, 2018 | 35 | 2018 |
| Synthesis and evaluation of nicotinic acid derived tetrazines for bioorthogonal labeling GB Cserép, O Demeter, E Bätzner, M Kállay, HA Wagenknecht, P Kele Synthesis, 2738-2744, 2015 | 35 | 2015 |
| The accuracy of molecular bond lengths computed by multireference electronic structure methods R Shepard, GS Kedziora, H Lischka, I Shavitt, T Müller, PG Szalay, ... Chemical physics 349 (1-3), 37-57, 2008 | 34 | 2008 |
| Triplet state characteristics of higher fullerenes M Kállay, K Németh, PR Surján The Journal of Physical Chemistry A 102 (8), 1261-1273, 1998 | 34 | 1998 |
| High-accuracy theoretical thermochemistry of fluoroethanes B Nagy, B Csontos, J Csontos, P Szakács, M Kállay The Journal of Physical Chemistry A 118 (26), 4824-4836, 2014 | 33 | 2014 |
| Cinchona based squaramide catalysed enantioselective Michael addition of α-nitrophosphonates to aryl acrylates: Enantioselective synthesis of quaternary α-aminophosphonates TS Pham, K Goenczi, G Kardos, K Süle, L Hegedűs, M Kállay, M Kubinyi, ... Tetrahedron: Asymmetry 24 (24), 1605-1614, 2013 | 32 | 2013 |
| Chiral cyclohexane based fluorescent chemosensors for enantiomeric discrimination of aspartate AM Costero, M Colera, P Gavina, S Gil, M Kubinyi, K Pál, M Kállay Tetrahedron 64 (14), 3217-3224, 2008 | 32 | 2008 |
| Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models DP O’Neill, M Kállay, J Gauss The Journal of chemical physics 127 (13), 2007 | 32 | 2007 |
| Simple modifications of the SCAN meta-generalized gradient approximation functional PD Mezei, GI Csonka, M Kállay Journal of Chemical Theory and Computation 14 (5), 2469-2479, 2018 | 31 | 2018 |
| A Double‐Clicking Bis‐Azide Fluorogenic Dye for Bioorthogonal Self‐Labeling Peptide Tags O Demeter, EA Fodor, M Kállay, G Mező, K Németh, PT Szabó, P Kele Chemistry–A European Journal 22 (18), 6382-6388, 2016 | 31 | 2016 |
| Superior performance of Mukherjee’s state-specific multi-reference coupled-cluster theory at the singles and doubles truncation scheme with localized active orbitals S Das, M Kállay, D Mukherjee Chemical Physics 392 (1), 83-89, 2012 | 31 | 2012 |
| Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques Z Rolik, M Kállay The Journal of chemical physics 134 (12), 2011 | 31 | 2011 |
| Electronic structure of the singly bonded (C 60) x fullerene polymer PR Surján, A Lázár, M Kállay Physical Review B 58 (7), 3490, 1998 | 31 | 1998 |
| High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives P Szakács, J Csontos, S Das, M Kállay The Journal of Physical Chemistry A 115 (14), 3144-3153, 2011 | 30 | 2011 |
| Spin-scaled range-separated double-hybrid density functional theory for excited states D Mester, M Kállay Journal of Chemical Theory and Computation 17 (7), 4211-4224, 2021 | 27 | 2021 |
| Construction of a spin-component scaled dual-hybrid random phase approximation PD Mezei, GI Csonka, A Ruzsinszky, M Kallay Journal of Chemical Theory and Computation 13 (2), 796-803, 2017 | 27 | 2017 |
| Asymmetric cyclopropanation reactions catalyzed by carbohydrate-based crown ethers Z Rapi, T Nemcsok, A Grün, Á Pálvölgyi, G Samu, D Hessz, M Kubinyi, ... Tetrahedron 74 (27), 3512-3526, 2018 | 26 | 2018 |
| Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy Á Ganyecz, M Kállay, J Csontos Journal of Chemical Theory and Computation 13 (9), 4193-4204, 2017 | 26 | 2017 |
| Quantitative estimation of the strength of specific interactions in polyurethane elastomers, and their effect on structure and properties K Bagdi, K Molnár, M Kállay, P Schön, JG Vancsó, B Pukánszky European polymer journal 48 (11), 1854-1865, 2012 | 26 | 2012 |
| High accuracy quantum chemical and thermochemical network data for the heats of formation of fluorinated and chlorinated methanes and ethanes Á Ganyecz, M Kállay, J Csontos The Journal of Physical Chemistry A 122 (28), 5993-6006, 2018 | 25 | 2018 |
| Experimental evidence of TICT state in 4-piperidinyl-1, 8-naphthalimide–a kinetic and mechanistic study Z Szakács, S Rousseva, M Bojtár, D Hessz, I Bitter, M Kállay, M Hilbers, ... Physical Chemistry Chemical Physics 20 (15), 10155-10164, 2018 | 25 | 2018 |
| Dissociation of the fluorine molecule B Csontos, B Nagy, J Csontos, M Kállay The Journal of Physical Chemistry A 117 (26), 5518-5528, 2013 | 25 | 2013 |
| High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives B Nagy, J Csontos, M Kallay, G Tasi The Journal of Physical Chemistry A 114 (50), 13213-13221, 2010 | 24 | 2010 |
| Methylene blue–calixarenesulfonate supramolecular complexes and aggregates in aqueous solutions O Varga, M Kubinyi, T Vidóczy, P Baranyai, I Bitter, M Kállay Journal of Photochemistry and Photobiology A: Chemistry 207 (2-3), 167-172, 2009 | 24 | 2009 |
| Oxygen reduction reaction on N-doped graphene: Effect of positions and scaling relations of adsorption energies Á Ganyecz, M Kállay The Journal of Physical Chemistry C 125 (16), 8551-8561, 2021 | 23 | 2021 |
| Crown ether derived from D-glucose as an efficient phase-transfer catalyst for the enantioselective Michael addition of malonates to enones Z Rapi, A Grün, T Nemcsok, D Hessz, M Kállay, M Kubinyi, G Keglevich, ... Tetrahedron: Asymmetry 27 (19), 960-972, 2016 | 23 | 2016 |
| On the “killer condition” in the equation-of-motion method: ionization potentials from multi-reference wave functions Z Szekeres, Á Szabados, M Kállay, PR Surján Physical Chemistry Chemical Physics 3 (5), 696-701, 2001 | 23 | 2001 |
| Combined density functional and algebraic-diagrammatic construction approach for accurate excitation energies and transition moments D Mester, M Kállay Journal of Chemical Theory and Computation 15 (8), 4440-4453, 2019 | 22 | 2019 |
| Accurate Diels–Alder reaction energies from efficient density functional calculations PD Mezei, GI Csonka, M Kallay Journal of Chemical Theory and Computation 11 (6), 2879-2888, 2015 | 22 | 2015 |
| Adsorption of an active molecule on the surface of halloysite for controlled release application: interaction, orientation, consequences J Hári, P Polyák, D Mester, M Mičušík, M Omastová, M Kállay, ... Applied Clay Science 132, 167-174, 2016 | 21 | 2016 |
| On the convergence of the coupled-cluster sequence: the H8 model PR Surján, M Kállay Journal of Molecular Structure: THEOCHEM 547 (1-3), 145-151, 2001 | 21 | 2001 |
| Size-consistent explicitly correlated triple excitation correction M Kállay, RA Horváth, L Gyevi-Nagy, PR Nagy The Journal of Chemical Physics 155 (3), 2021 | 20 | 2021 |
| Reduced-scaling correlation methods for the excited states of large molecules: Implementation and benchmarks for the second-order algebraic-diagrammatic construction approach D Mester, PR Nagy, M Kállay Journal of Chemical Theory and Computation 15 (11), 6111-6126, 2019 | 20 | 2019 |
| Efficient evaluation of three-center Coulomb integrals G Samu, M Kállay The Journal of Chemical Physics 146 (20), 2017 | 20 | 2017 |
| Solvation and protonation of coumarin 102 in aqueous media: a fluorescence spectroscopic and theoretical study D Hessz, B Hégely, M Kállay, T Vidóczy, M Kubinyi The Journal of Physical Chemistry A 118 (28), 5238-5247, 2014 | 20 | 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 … P Bagi, M Kállay, D Hessz, M Kubinyi, T Holczbauer, M Czugler, ... Tetrahedron: Asymmetry 25 (4), 318-326, 2014 | 20 | 2014 |
| Efficient Singlet‐State Deactivation of Cyano‐Substituted Indolines in Protic Solvents via CN HO Hydrogen Bonds K Pál, M Kállay, G Köhler, H Zhang, I Bitter, M Kubinyi, T Vidóczy, ... ChemPhysChem 8 (18), 2627-2635, 2007 | 20 | 2007 |
| Turning Red without Feeling Embarrassed─ Xanthenium-Based Photocages for Red-Light-Activated Phototherapeutics A Egyed, K Németh, TÁ Molnár, M Kállay, P Kele, M Bojtár Journal of the American Chemical Society 145 (7), 4026-4034, 2023 | 19 | 2023 |
| Femtosecond studies of charge-transfer mediated proton transfer in 2-butylamino-6-methyl-4-nitropyridine N-oxide B Poór, N Michniewicz, M Kállay, WJ Buma, M Kubinyi, A Szemik-Hojniak, ... The Journal of Physical Chemistry A 110 (22), 7086-7091, 2006 | 19 | 2006 |
