ArticleJournal of chemical theory and computation2023
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Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 148 papers.
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148citing papers in PubMed
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148 citing papers in PubMed.
- Time-resolved core-level photoelectron spectroscopy of glycine fragmentation: a case study on the capabilities and limitations of site-selective probes at XFELs.Faraday discussions · 2026Article
- The Part and the Whole: Field-Dependent THz-EPR Spectroscopy Probes Lattice-Dependent Electronic Structure in Iron(II) Spin Crossover.Angewandte Chemie (International ed. in English) · 2026Article
- Natural and engineered charge-transfer and diradical state mixing and retinal chromophore dynamics.Physical chemistry chemical physics : PCCP · 2026Review
- Advances in the projected forces and momenta decoherence method for attosecond nonadiabatic molecular dynamics.Faraday discussions · 2026Article
- Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.Faraday discussions · 2026Article
- Nonadiabatic Excited-State Dynamics with Quantum Monte Carlo-Trained Machine Learning: Azomethane as a Stringent Test.Journal of chemical theory and computation · 2026Article
- Optical and Magnetic Properties of Yellow Chromophore S2•- in Ultramarine Pigments: CASPT2 and DFT Studies.The journal of physical chemistry. A · 2026Article
- Axial dysprosium cyclopentadienyl-amide single-molecule magnets with hysteresis up to 92 kelvin.Nature communications · 2026Article
- A High Energy Barrier DyChemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Automated Active Space Selection with CASCI Dipole Moments.Journal of chemical theory and computation · 2026Article
- Ultrafast Photochemical Reaction Dynamics of a Cyclic (Alkyl)(Amino)Carbene-Carbon Disulfide Dimer Probed by Femtosecond Infrared Spectroscopy.International journal of molecular sciences · 2026Article
- Article
- Photochemistry of Aromatic N-Oxides in Water Probed by Time-Resolved X-ray Absorption Spectroscopy.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Theoretical Analysis of Low Energy Electronic Transitions of Actinide Complexes Including Spin-Orbit Effects.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Localized sample-based quantum diagonalization for strongly correlated chemistry.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.Journal of chemical theory and computation · 2026Article
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Confined ionic order in atomic nanowires of rare-earth chlorides unveiled via symmetry-guided structural screening.Nature communications · 2026Article
- Article
- Rhodanine to Oxorhodanine Switch Switches Switching Mechanism in a Monomethine Photoswitch.The journal of physical chemistry letters · 2026Article
88 more citing papers are in PubMed but not listed here.
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Authors and funding
108 authors.
Giovanni Li ManniElectronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.ORCID 0000-0002-3666-3880
Ignacio Fdez GalvánDepartment of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.ORCID 0000-0002-0684-7689
Ali AlaviElectronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
Flavia AleottiDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0002-7176-5305
Francesco AquilanteTheory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.ORCID 0000-0003-4422-3938
Jochen AutschbachDepartment of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.ORCID 0000-0001-9392-877X
Davide AvaglianoDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0001-5539-9731
Alberto BaiardiETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.ORCID 0000-0001-9112-8664
Jie J BaoDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0003-0197-3405
Stefano BattagliaDepartment of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.ORCID 0000-0002-5082-2681
Letitia BirnoschiThe Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.
Alejandro Blanco-GonzálezChemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.ORCID 0000-0001-7379-2588
Sergey I BokarevInstitut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.ORCID 0000-0003-0779-5013
Ria BroerTheoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.ORCID 0000-0002-5437-9509
Roberto CacciariDipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.ORCID 0000-0001-8290-4297
Paul B CalioDepartment of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.ORCID 0000-0001-8385-2628
Rebecca K CarlsonDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0002-1710-5816
Rafael Carvalho CoutoDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.ORCID 0000-0003-4020-0923
Luis CerdánInstituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.ORCID 0000-0002-7174-2453
Liviu F ChibotaruDepartment of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.ORCID 0000-0003-1556-0812
Nicholas F ChiltonThe Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.ORCID 0000-0002-8604-0171
Jonathan Richard ChurchInstitute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.ORCID 0000-0001-5986-1305
Irene ContiDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0001-7982-4480
Sonia CorianiDepartment of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark.ORCID 0000-0002-4487-897X
Juliana Cuéllar-ZuquinInstituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.ORCID 0000-0002-0127-579X
Razan E DaoudDipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.ORCID 0000-0001-7034-0770
Nike DattaniHPQC Labs, Waterloo, N2T 2K9 Ontario Canada.ORCID 0000-0001-5667-3632
Piero DeclevaIstituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy.ORCID 0000-0002-7322-887X
Coen de GraafDepartment of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.ORCID 0000-0001-8114-6658
Mickaël G DelceyDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.ORCID 0000-0001-9883-3569
Luca De VicoDipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.ORCID 0000-0002-2821-5711
Werner DobrautzChalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden.ORCID 0000-0001-6479-1874
Sijia S DongDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0001-8182-6522
Rulin FengDepartment of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.ORCID 0000-0002-9812-3804
Nicolas FerréInstitut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France.ORCID 0000-0002-5583-8834
Michael Filatov GulakDepartment of Chemistry, Kyungpook National University, Daegu 702-701, South Korea.ORCID 0000-0002-1541-739X
Laura GagliardiDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0001-5227-1396
Marco GaravelliDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0002-0796-289X
Leticia GonzálezInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.ORCID 0000-0001-5112-794X
Yafu GuanState Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
Meiyuan GuoSSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.ORCID 0000-0003-2474-6264
Matthew R HennefarthDepartment of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.ORCID 0000-0002-6601-2253
Matthew R HermesDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0001-7807-2950
Chad E HoyerDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Miquel Huix-RotllantInstitut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France.ORCID 0000-0002-2131-7328
Vishal Kumar JaiswalDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0002-5090-7984
Andy KaiserInstitut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
Danil S KaliakinChemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.ORCID 0000-0002-9354-8248
Marjan KhamesianDepartment of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.
Daniel S KingDepartment of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.ORCID 0000-0003-0208-5274
Vladislav KochetovInstitut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
Marek KrośnickiInstitute of Theoretical Physics and Astrophysics, Faculty of Mathematics, Physics and Informatics, University of Gdańsk, ul Wita Stwosza 57, 80-952, Gdańsk, Poland.
Arpit Arun KumaarHPQC Labs, Waterloo, N2T 2K9 Ontario Canada.
Ernst D LarssonDivision of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden.ORCID 0000-0001-7655-2993
Susi LehtolaMolecular Sciences Software Institute, Blacksburg, Virginia 24061, United States.ORCID 0000-0001-6296-8103
Marie-Bernadette LepetitCondensed Matter Theory Group, Institut Néel, CNRS UPR 2940, 38042 Grenoble, France.ORCID 0000-0001-8730-4282
Hans LischkaDepartment of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States.ORCID 0000-0002-5656-3975
Pablo López RíosElectronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
Marcus LundbergDepartment of Chemistry - Ångström Laboratory, Uppsala University, SE-75120 Uppsala, Sweden.ORCID 0000-0002-1312-1202
Dongxia MaElectronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
Sebastian MaiInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.ORCID 0000-0001-5327-8880
Philipp MarquetandInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.ORCID 0000-0002-8711-1533
Isabella C D MerrittNantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France.ORCID 0000-0002-7965-7798
Francesco MontorsiDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
Maximilian MörchenETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
Artur NenovDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0003-3071-5341
Vu Ha Anh NguyenDepartment of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore.ORCID 0000-0002-4177-0656
Yoshio NishimotoGraduate School of Science, Kyoto University, Kyoto 606-8502, Japan.ORCID 0000-0001-5581-4712
Meagan S OakleyDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0001-5072-7572
Massimo OlivucciChemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.ORCID 0000-0002-8247-209X
Markus OppelInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.ORCID 0000-0001-6363-2310
Daniele PadulaDipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.ORCID 0000-0002-7171-7928
Riddhish PandharkarDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0003-4086-4308
Quan Manh PhungDepartment of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan.ORCID 0000-0001-8205-5328
Felix PlasserDepartment of Chemistry, Loughborough University, Loughborough, LE11 3TU, U.K.ORCID 0000-0003-0751-148X
Gerardo RaggiDepartment of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.
Elisa ReboliniScientific Computing Group, Institut Laue Langevin, 38042 Grenoble, France.
Markus ReiherETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.ORCID 0000-0002-9508-1565
Ivan RivaltaDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0002-1208-602X
Daniel Roca-SanjuánInstituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.ORCID 0000-0001-6495-2770
Thies RomigInstitut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.ORCID 0000-0002-9424-2398
Arta Anushirwan SafariElectronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.ORCID 0000-0003-4511-8902
Aitor Sánchez-MansillaDepartment of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.ORCID 0000-0002-2601-190X
Andrew M SandDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0002-7166-2066
Igor SchapiroInstitute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.ORCID 0000-0001-8536-6869
Thais R ScottDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0002-5746-5517
Javier Segarra-MartíInstituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.ORCID 0000-0002-2076-3406
Francesco SegattaDepartment of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.ORCID 0000-0003-4150-6676
Dumitru-Claudiu SergentuDepartment of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.ORCID 0000-0001-6570-5245
Prachi SharmaDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Ron ShepardChemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.ORCID 0000-0002-0272-0824
Yinan ShuDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0002-8371-0221
Jakob K StaabThe Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.
Tjerk P StraatsmaNational Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.
Lasse Kragh SørensenUniversity Library, University of Southern Denmark, DK-5230 Odense M, Denmark.ORCID 0000-0002-1931-1867
Bruno Nunes Cabral TenorioDepartment of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark.ORCID 0000-0002-9702-998X
Donald G TruhlarDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0002-7742-7294
Liviu UngurDepartment of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore.ORCID 0000-0001-5015-4225
Morgane VacherNantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France.ORCID 0000-0001-9418-6579
Valera VeryazovDivision of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden.ORCID 0000-0002-0172-7047
Torben Arne VoßInstitut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.ORCID 0000-0001-6408-5822
Oskar WeserElectronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.ORCID 0000-0001-5503-1195
Dihua WuDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.ORCID 0000-0001-8508-8723
Xuchun YangChemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.ORCID 0000-0002-1500-1773
David YarkonyDepartment of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States.ORCID 0000-0002-5446-1350
Chen ZhouDepartment of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
J Patrick ZobelInstitute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.ORCID 0000-0002-9601-7573
Roland LindhDepartment of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.ORCID 0000-0001-7567-8295
Funding
No grant is acknowledged in the PubMed record.
Abstract
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
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