Mihály Kállay

Budapest University of Technology and Economics — Hungary

Physics and Astronomy · Physical Sciences

49h-index11.0kcitations213works5.02yr avg
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Research Topics

Advanced Chemical Physics Studies(106), Spectroscopy and Quantum Chemical Studies(61), Photochemistry and Electron Transfer Studies(21), Chemical Thermodynamics and Molecular Structure(19), Machine Learning in Materials Science(18)

Publications213 total

From Energies to Geometries: Development and Validation of a Robust yet Accurate Tool for Explicitly Correlated Structural Optimizations at an Affordable Cost
The Journal of Physical Chemistry Letters·2025
One Basis Set to Rule Them All: Toward an Affordable Platinum Standard via Natural Orbital Thresholds
Journal of Chemical Theory and Computation·2025· 2 cited
Extending the Projection-Based Embedding Technique to Open-Shell Systems Using the Huzinaga Equation
Journal of Chemical Theory and Computation·2025Open Access
Self-consistent basis set extrapolation of Hartree–Fock energies
Structural Chemistry·2025· 1 citedOpen Access
Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation
Journal of Chemical Theory and Computation·2025· 8 citedOpen Access
Near-Basis-Set-Limit Double-Hybrid DFT Energies with Exceptionally Low Computational Costs
The Journal of Physical Chemistry Letters·2025· 4 citedOpen Access
Overview of Developments in the MRCC Program System
The Journal of Physical Chemistry A·2025· 43 citedOpen Access
Enabling accurate and large-scale explicitly correlated CCSD(T) computations via a reduced-cost and parallel implementation
2025
An overview of developments in the MRCC program system
2025· 1 citedOpen Access
Supramolecular Control of the Photoisomerization of a Coumarin-Based Photoswitch
ACS Omega·2024Open Access
Higher-order coupled-cluster calculations with basis-set corrections
Chemical Physics Letters·2024· 6 cited
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· 8 citedOpen Access
Basis-set limit CCSD(T) energies for large molecules with local natural orbitals and reduced-scaling basis-set corrections
2024Open Access
Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions
The Journal of Physical Chemistry A·2024· 3 citedOpen Access
Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations
Journal of Chemical Theory and Computation·2024· 14 cited
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·2024· 8 citedOpen Access
Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations
2024· 1 citedOpen Access
Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces
2024· 1 citedOpen Access
Projection-Based Embedding with Projected Atomic Orbitals
2024· 1 citedOpen Access
Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach
Molecular Physics·2024· 3 cited
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Frequent Co-authors

Jürgen Gauß(17), Péter R. Nagy(11), John F. Stanton(7), Péter G. Szalay(6), Dávid Mester(5), Zoltán Rolik(4), Péter Kele(4), Attila G. Császár(3), Yingxuan Wu(3), Péter R. Śurján(3), Gyula Samu(3), László Gyevi‐Nagy(3), Bence Hégely(3), Pál D. Mezei(3), Yannick J. Bomble(3), Attila Tajti(2), József Csontos(2), István Ladjánszki(2), Lóránt Szegedy(2), Bence Ladóczki(2)