Mihály Kállay

Affiliations

Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest, Hungary.

ORCID: http://orcid.org/0000-0003-1080-6625

Publications (38)

Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications.

Journal of chemical theory and computation

Avec: P Bernát Szabó , József Csóka , Péter R Nagy

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods.

The Journal of chemical physics

Avec: József Csóka ,

Turning Red without Feeling Embarrassed─Xanthenium-Based Photocages for Red-Light-Activated Phototherapeutics.

Journal of the American Chemical Society

Avec: Alexandra Egyed , Krisztina Németh , Tibor Á Molnár , Péter Kele , Márton Bojtár

Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach.

Journal of chemical theory and computation

Avec: Réka A Horváth , László Gyevi-Nagy , Péter R Nagy

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications.

Journal of chemical theory and computation

Avec: László Gyevi-Nagy , Péter R Nagy

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

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

Avec: Dávid Mester ,

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry.

Journal of computational chemistry

Avec: S Di Grande , M Kállay , V Barone

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications.

Journal of chemical theory and computation

Avec: P Bernát Szabó , József Csóka , Péter R Nagy

Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions.

The journal of physical chemistry. A

Avec: Klára Petrov , József Csóka ,

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications.

Journal of chemical theory and computation

Avec: László Gyevi-Nagy , Péter R Nagy

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

Binding Modes of a Phenylpyridinium Styryl Fluorescent Dye with Cucurbiturils.

Molecules (Basel, Switzerland)

Avec: Adrien Paudics , Dóra Hessz , Márton Bojtár , Benjámin Gyarmati , András Szilágyi , István Bitter , Miklós Kubinyi

Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections.

The Journal of chemical physics

Avec: József Csóka ,

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges.

The journal of physical chemistry. A

Avec: Ádám Ganyecz ,

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces.

The Journal of chemical physics

Avec: József Csóka , Bence Hégely , Péter R Nagy ,

Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations.

Journal of chemical theory and computation

Avec: Ádám B Szirmai , Bence Hégely , Attila Tajti , Péter G Szalay

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

Avec: Dávid Mester , Péter R Nagy ,

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method.

Journal of chemical theory and computation

Avec: Pál D Mezei , Adrienn Ruzsinszky ,

Interactions between large molecules pose a puzzle for reference quantum mechanical methods.

Nature communications

Avec: Yasmine S Al-Hamdani , Péter R Nagy , Andrea Zen , Dennis Barton , Jan Gerit Brandenburg , Alexandre Tkatchenko

Size-consistent explicitly correlated triple excitation correction.

The Journal of chemical physics

Avec: Réka A Horváth , László Gyevi-Nagy , Péter R Nagy

Performance of Multilevel Methods for Excited States.

The journal of physical chemistry. A

Avec: Bence Hégely , Ádám B Szirmai , Dávid Mester , Attila Tajti , Péter G Szalay ,

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

1,1,6-Trimethyl-1,2-dihydronaphthalene Content of Riesling Wines in Hungary.

ACS omega

Avec: Eszter Antal , Zsuzsanna Varga , Miklós Kállay , Szabina Steckl , Péter Bodor-Pesti , István Fazekas , Annamária Sólyom-Leskó , Barnabás Zoltán Kovács , Balázs Nagy , Áron Pál Szövényi , Diána Ágnes Nyitrai-Sárdy

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

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

Avec: Péter R Nagy ,

N,N-dimethyltryptamine Prevents Renal Ischemia-Reperfusion Injury in a Rat Model.

Transplantation proceedings

Avec: Balázs Nemes , Katalin Pető , Norbert Németh , Anita Mester , Zsuzsanna Magyar , Souleiman Ghanem , Viktória Sógor , Bence Tánczos , Ádám Deák , Márk Kállay , László Bidiga , Ede Frecska

Thermochemistry of Uracil, Thymine, Cytosine, and Adenine.

The journal of physical chemistry. A

Avec: Ádám Ganyecz , József Csontos

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

Avec: Dávid Mester , Péter R Nagy ,

Conditionally Activatable Visible-Light Photocages.

Journal of the American Chemical Society

Avec: Márton Bojtár , Krisztina Németh , Farkas Domahidy , Gergely Knorr , András Verkman , Péter Kele

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

The Journal of chemical physics

Avec: 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

Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation.

Journal of chemical theory and computation

Avec: Pál D Mezei ,

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

Avec: Ádám Ganyecz ,

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

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

Journal of chemical theory and computation

Avec: Dávid Mester ,

Réseau de co-auteurs

Dávid Mester 14 collaborations

Péter R Nagy 12 collaborations

József Csóka 7 collaborations

László Gyevi-Nagy 5 collaborations

Ádám Ganyecz 4 collaborations

Bence Hégely 4 collaborations

P Bernát Szabó 3 collaborations

Márton Bojtár 3 collaborations

Pál D Mezei 3 collaborations

Krisztina Németh 2 collaborations

Péter Kele 2 collaborations

Réka A Horváth 2 collaborations

Klára Petrov 2 collaborations

Ádám B Szirmai 2 collaborations

Attila Tajti 2 collaborations

Péter G Szalay 2 collaborations

József Csontos 2 collaborations

Alexandra Egyed 1 collaboration

Tibor Á Molnár 1 collaboration

S Di Grande 1 collaboration

M Kállay 1 collaboration

V Barone 1 collaboration

Adrien Paudics 1 collaboration

Dóra Hessz 1 collaboration

Benjámin Gyarmati 1 collaboration

András Szilágyi 1 collaboration

István Bitter 1 collaboration

Miklós Kubinyi 1 collaboration

Adrienn Ruzsinszky 1 collaboration

Yasmine S Al-Hamdani 1 collaboration

Andrea Zen 1 collaboration

Dennis Barton 1 collaboration

Jan Gerit Brandenburg 1 collaboration

Alexandre Tkatchenko 1 collaboration

Eszter Antal 1 collaboration

Zsuzsanna Varga 1 collaboration

Miklós Kállay 1 collaboration

Szabina Steckl 1 collaboration

Péter Bodor-Pesti 1 collaboration

István Fazekas 1 collaboration

Annamária Sólyom-Leskó 1 collaboration

Barnabás Zoltán Kovács 1 collaboration

Balázs Nagy 1 collaboration

Áron Pál Szövényi 1 collaboration

Diána Ágnes Nyitrai-Sárdy 1 collaboration

Balázs Nemes 1 collaboration

Katalin Pető 1 collaboration

Norbert Németh 1 collaboration

Anita Mester 1 collaboration

Zsuzsanna Magyar 1 collaboration

Souleiman Ghanem 1 collaboration

Viktória Sógor 1 collaboration

Bence Tánczos 1 collaboration

Ádám Deák 1 collaboration

Márk Kállay 1 collaboration

László Bidiga 1 collaboration

Ede Frecska 1 collaboration

Farkas Domahidy 1 collaboration

Gergely Knorr 1 collaboration

András Verkman 1 collaboration

Zoltán Rolik 1 collaboration

Gyula Samu 1 collaboration

István Ladjánszki 1 collaboration

Lóránt Szegedy 1 collaboration

Bence Ladóczki 1 collaboration

Máté Farkas 1 collaboration