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Papers matching “quantum chemistry software” 16

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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs
2021 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor Barnes, +42 more

52

citations
Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available
2021 ChemRxiv preprint Physics and Astronomy Physics of Superconductivity and Magnetism Open access

Andrei L. Tchougréeff, Evgeny A. Plekhanov, Richard Dronskowski

0

citations
Solid State Quantum Chemistry with ΘΦ (ThetaPhi): Spin-Liquids, Superconductors and Magnetic Superstructures Made Computationally Available
2021 ChemRxiv preprint Physics and Astronomy Physics of Superconductivity and Magnetism Open access

Andrei L. Tchougréeff, Evgeny A. Plekhanov, Richard Dronskowski

0

citations
ChemRefine: An open-source automated and interoperable platform for machine learning and quantum chemistry simulations
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Ignacio Migliaro, Alistair J. Sterling

0

citations
TEQUILA: a platform for rapid development of quantum algorithms
2021 RWTH Publications (RWTH Aachen) article Computer Science Quantum Computing Algorithms and Architecture

Jakob S. Kottmann, Sumner Alperin-Lea, Skylar Chaney, Maha Kesibi, Naomi G. Curnow, Brandon Solo, +12 more

64

citations
OpenFermion: the electronic structure package for quantum computers
2020 Quantum Science and Technology article Computer Science Quantum Computing Algorithms and Architecture Open access cited by 6 patents

Jarrod R. McClean, Nicholas C. Rubin, Kevin J. Sung, Ian Kivlichan, Xavier Bonet-Monroig, Yudong Cao, +28 more

466

citations
MiMiC: Multiscale Modeling in Computational Chemistry
2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access

Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, +1 more

10

citations
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
2024 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, +2 more

1

citations
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, +2 more

0

citations
MetalDock: An Open Access Docking Tool for Easy and Reproducible Docking of Metal Complexes
2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

Matthijs L. A. Hakkennes, Francesco Buda, Sylvestre A. Bonnet

44

citations
Accelerating fundamental components of a quantum chemical multilevel workflow by means of GPU offloading
2026 RWTH Publications (RWTH Aachen) dissertation Physics and Astronomy Advanced Chemical Physics Studies Open access

Pit Steinbach

0

citations
DFTK: The Density-functional toolkit
2026 Zenodo (CERN European Organization for Nuclear Research) software Physics and Astronomy Advanced Chemical Physics Studies Open access

Michael F. Herbst, Antoine Levitt, Éric Cancès

0

citations
Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Connor W. Coley, Pankaj Daga, Marco De Vivo, Willem Jespers, Ashutosh S. Jogalekar, S Roy Kimura, +7 more

1

citations
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
2025 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, +2 more

24

citations
CREST—A program for the exploration of low-energy molecular chemical space
2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents

Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more

573

citations
A Multiscale Approach for Estimating Permeability and Migration of Large Permeants through Poly(Phenylene Ether)
2021 Macromolecular Theory and Simulations article Chemistry Advanced Physical and Chemical Molecular Interactions

Augustinus J. M. Sweere, Bhaskar Patham, Vijayakumar Sugur, Jan‐Willem Handgraaf, Patrick A. Rodgers

1

citations

16 results