Mihály Kállay (M Kállay)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 60

Top Topics

Density Functional Theory

High Efficiency

Structure Activity Relationship

Diffusion Weighted

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The Journal of chemical physics

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Klára Petrov, József Csóka, Mihály Kállay
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions. The journal of physical chemistry. A 128 (31) (2024)
Klára Petrov, József Csóka, Mihály Kállay
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions. The journal of physical chemistry. A 128 (31) (2024)
Dávid Mester, Péter R Nagy, Mihály Kállay
Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections. Journal of chemical theory and computation (2024)
Ádám B Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G Szalay
Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations. Journal of chemical theory and computation 20 (9) (2024)
Ádám B Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G Szalay
Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations. Journal of chemical theory and computation (2024)
Klára Petrov, József Csóka, Mihály Kállay
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions. The journal of physical chemistry. A (2024)
Klára Petrov, József Csóka, Mihály Kállay
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions. The journal of physical chemistry. A 128 (31) (2024)
P Bernát Szabó, József Csóka, Mihály Kállay, Péter R Nagy
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications. Journal of chemical theory and computation (2023)
Dávid Mester, Mihály Kállay
Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations. Journal of chemical theory and computation (2023)
Dávid Mester, Mihály Kállay
Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations. Journal of chemical theory and computation 19 (10) (2023)
József Csóka, Mihály Kállay
Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods. The Journal of chemical physics 158 (2) (2023)
Dávid Mester, Mihály Kállay
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations. Journal of chemical theory and computation 19 (4) (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 (2023)
Dávid Mester, Mihály Kállay
Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level. Journal of chemical theory and computation (2023)
Dávid Mester, Mihály Kállay
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations. Journal of chemical theory and computation 19 (4) (2023)
Dávid Mester, Mihály Kállay
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations. Journal of chemical theory and computation 19 (4) (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 (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 (2023)
Dávid Mester, Mihály Kállay
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations. Journal of chemical theory and computation (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 (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 (2023)
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 (2023)
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 (1) (2022)
Ádám Ganyecz, Mihály Kállay
Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges. The journal of physical chemistry. A 126 (15) (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 (1) (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 (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 (3) (2022)
Bence Hégely, Ádám B Szirmai, Dávid Mester, Attila Tajti, Péter G Szalay, Mihály Kállay
Performance of Multilevel Methods for Excited States. The journal of physical chemistry. A 126 (37) (2022)
Dávid Mester, Mihály Kállay
Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach. Journal of chemical theory and computation 18 (2) (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 (1) (2022)
Dávid Mester, Mihály Kállay
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States. Journal of chemical theory and computation 17 (2) (2021)
Ádám Ganyecz, Mihály Kállay
Oxygen Reduction Reaction on N-Doped Graphene: Effect of Positions and Scaling Relations of Adsorption Energies. The journal of physical chemistry. C, Nanomaterials and interfaces 125 (16) (2021)
László Gyevi-Nagy, Mihály Kállay, Péter R Nagy
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications. Journal of chemical theory and computation 17 (2) (2021)
P Bernát Szabó, József Csóka, Mihály Kállay, Péter R Nagy
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications. Journal of chemical theory and computation 17 (5) (2021)
Dávid Mester, Mihály Kállay
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States. Journal of chemical theory and computation 17 (7) (2021)
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 (35) (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. The Journal of chemical physics 152 (7) (2020)
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 (3) (2019)
Pál D Mezei, Mihály Kállay
Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation. Journal of chemical theory and computation 15 (12) (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 (12) (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 (8) (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 Approach. Journal of chemical theory and computation 15 (11) (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 (10) (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 16 (1) (2019)
Ádám Ganyecz, Mihály Kállay, József Csontos
Thermochemistry of Uracil, Thymine, Cytosine, and Adenine. The journal of physical chemistry. A 123 (18) (2019)
Zoltán Rolik, Mihály Kállay
Novel strategy to implement active-space coupled-cluster methods. The Journal of chemical physics 148 (12) (2018)
Zoltán Szakács, Sylvia Rousseva, Márton Bojtár, Dóra Hessz, István Bitter, Mihály Kállay, Michiel Hilbers, Hong Zhang, Miklós Kubinyi
Experimental evidence of TICT state in 4-piperidinyl-1,8-naphthalimide - a kinetic and mechanistic study. Physical chemistry chemical physics : PCCP 20 (15) (2018)
Péter R Nagy, Mihály Kállay
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. The Journal of chemical physics 146 (21) (2018)
Márton Bojtár, Péter Zoltán Janzsó-Berend, Dávid Mester, Dóra Hessz, Mihály Kállay, Miklós Kubinyi, István Bitter
An uracil-linked hydroxyflavone probe for the recognition of ATP. Beilstein journal of organic chemistry 14 (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 (5) (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 (9) (2018)
Ádám 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. The journal of physical chemistry. A 122 (28) (2018)
Gyula Samu, Mihály Kállay
Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals. The Journal of chemical physics 149 (12) (2018)
Dávid Mester, Péter R Nagy, Mihály Kállay
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions. The Journal of chemical physics 146 (19) (2018)
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 (8) (2018)
Gyula Samu, Mihály Kállay
Efficient evaluation of three-center Coulomb integrals. The Journal of chemical physics 146 (20) (2018)
Ádám Ganyecz, Mihály Kállay, József Csontos
Accurate Theoretical Thermochemistry for Fluoroethyl Radicals. The journal of physical chemistry. A 121 (5) (2017)
Pál D Mezei, Gábor I Csonka, Mihály Kállay
Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations. Journal of chemical theory and computation 13 (10) (2017)
Pál D Mezei, Gábor I Csonka, Adrienn Ruzsinszky, Mihály Kállay
Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation. Journal of chemical theory and computation 13 (2) (2017)
Ádám Ganyecz, Mihály Kállay, József Csontos
Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy. Journal of chemical theory and computation 13 (9) (2017)