Andreas M. Köster

Instituto Politécnico Nacional — Mexico

Physics and Astronomy · Physical Sciences

41h-index6.2kcitations210works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(121), Spectroscopy and Quantum Chemical Studies(31), Machine Learning in Materials Science(23), Phase Equilibria and Thermodynamics(22), Catalytic Processes in Materials Science(18)

Publications210 total

Hybrid Diagonal Approximation in Time‐Dependent Auxiliary Density Functional Theory
Journal of Computational Chemistry·2025Open Access
Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following
Journal of Chemical Information and Modeling·2025· 3 citedOpen Access
Automatic Generation of Even-Tempered Auxiliary Basis Sets with Shared Exponents for Density Fitting
Journal of Chemical Theory and Computation·2025· 6 citedOpen Access
First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics
Journal of Computational Chemistry·2025· 1 cited
Towards ML- and QML-Accelerated Discovery of Catalytic Materials and Mechanisms—A Progress Review
Progress in theoretical chemistry and physics·2025· 1 cited
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory
Journal of Molecular Modeling·2024· 1 citedOpen Access
Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory
2024Open Access
Benzene Methylation by Methyl Mercaptan over Acidic Chabazite: Concerted or Stepwise Mechanism?
The Journal of Physical Chemistry C·2024· 2 citedOpen Access
A molecular mechanics implementation of the cyclic cluster model
Zeitschrift für Naturforschung B·2024· 2 citedOpen Access
<scp>Active‐learning</scp> for global optimization of <scp>Ni‐Ceria</scp> nanoparticles: The case of <scp>Ce<sub>4−x</sub>Ni<sub>x</sub>O<sub>8−</sub></scp><sub>x</sub> (x = 1, 2, 3)
Journal of Computational Chemistry·2024· 3 citedOpen Access
Equations of State for the Thermodynamic Properties of n-Perfluorobutane, n-Perfluoropentane, and n-Perfluorohexane
2024· 1 citedOpen Access
Pd<sub>8</sub> Cluster: Too Small to Melt? A BOMD Study
The Journal of Physical Chemistry A·2024· 4 cited
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
The Journal of Chemical Physics·2023· 5 cited
Cartesian constraints in QM/MM optimizations
Journal of Computational Chemistry·2023· 4 citedOpen Access
QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery
Journal of Chemical Theory and Computation·2023· 19 cited
Efficient implementation of time-dependent auxiliary density functional theory
The Journal of Chemical Physics·2022· 3 cited
<scp>GAMaterial</scp>—A genetic‐algorithm software for material design and discovery
Journal of Computational Chemistry·2022· 19 cited
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
2022· 8 citedOpen Access
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
2022· 26 citedOpen Access
A new active learning approach for adsorbate–substrate structural elucidation in silico
Journal of Molecular Modeling·2022· 9 cited
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Frequent Co-authors

Patrizia Calaminici(20), Karl Jug(10), Dennis R. Salahub(9), Jadran Vrabec(9), Gábor Rutkai(8), Monika Thol(6), Alberto Vela(5), J. Ulises Reveles(5), Jorge M. del Campo(5), Gerald Geudtner(5), Roland Span(4), Shiv N. Khanna(4), Florian Janetzko(3), Roberto Flores‐Moreno(3), Colin W. Glass(3), Hans Hasse(3), Thorsten Windmann(3), Bernardo Zúñiga-Gutiérrez(2), Paul W. Ayers(2), Bernd Alois Zimmermann(2)