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Computational Chemistry

Computational Chemistry

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1-5 of 5 ARTICLES
 in 
https://doi.org/10.12688/openreseurope.15789.3
Software Tool Article metrics
Revised
scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science
[version 3; peer review: 3 approved, 1 approved with reservations]
Alexander Goscinski, Christian A. Jorgensen, Victor Paul Principe, Guillaume Fraux, Sergei Kliavinek, Benjamin Aaron Helfrecht, Rhushil Vasavada, Philip Loche, Michele Ceriotti, Rose Kathleen Cersonsky
Peer Reviewers Andrew S. Rosen; Ekaterina I. Izgorodina; Brian DeCost; Robert Meissner
  • Funders
  • Wisconsin Alumni Research Foundation
  • Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
  • Horizon 2020 Framework Programme
  • Swiss Platform for Advanced Scientific Computing
LATEST VERSION PUBLISHED 26 Dec 2025
https://doi.org/10.12688/openreseurope.18925.4
Research Article metrics
Revised
Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO2 and N2 for capture applications.
[version 4; peer review: 3 approved]
A. Belasri, F. Tahiri, O. Douass, N. Inostroza-Pino, M. Belmouden, H. Bahmann, M. Mogren Al-Mogren, M. L. Senent, S. Dalbouha
Peer Reviewers Nguyen Thi Xuan Huynh; Driss benabdallah; Dharamashi Rabari
  • Funder
  • Horizon 2020 Framework Programme
LATEST VERSION PUBLISHED 22 Sep 2025
https://doi.org/10.12688/openreseurope.14073.2
Research Article metrics
Revised
Theoretical spectroscopic study of acetyl (CH3CO), vinoxy (CH2CHO), and 1-methylvinoxy (CH3COCH2) radicals. Barrierless formation processes of acetone in the gas phase
[version 2; peer review: 2 approved]
Hamza El Hadki, Victoria Guadalupe Gámez, Samira Dalbouha, Khadija Marakchi, Oum Keltoum Kabbaj, Najia Komiha, Miguel Carvajal, Maria Luisa Senent Diez
Peer Reviewers Nicola Tasinato; Ha Vinh Lam Nguyen and Isabelle Kleiner
  • Funders
  • Horizon 2020 Framework Programme
  • CSIC
  • Red española de supercomputación
  • Spanish National Research, Development, and Innovation plan
  • Ministrio de Ciencia e Innovación
  • Ministerio de Ciencia e Innovación
  • Consejerı́a de Conocimiento, Investigación y Universidad, Junta de Andalucı́a and European Regional
  • Red Española de Computación
LATEST VERSION PUBLISHED 18 Mar 2022
https://doi.org/10.12688/openreseurope.13624.2
Method Article metrics
Revised
Fewest switches surface hopping with Baeck-An couplings
[version 2; peer review: 3 approved]
Mariana T. do Casal, Josene M. Toldo, Max Pinheiro Jr, Mario Barbatti
Peer Reviewers Sebastian Fernadez-Alberti; Julia Westermayr; Lluís Blancafort
  • Funders
  • Agence Nationale de la Recherche
  • Horizon 2020 Framework Programme
LATEST VERSION PUBLISHED 09 Mar 2022
https://doi.org/10.12688/openreseurope.14156.1
Research Article metrics
Local invertibility and sensitivity of atomic structure-feature mappings
[version 1; peer review: 2 approved]
Sergey N. Pozdnyakov, Liwei Zhang, Christoph Ortner, Gábor Csányi, Michele Ceriotti
Peer Reviewers Reinhard Maurer; Bastiaan Braams
  • Funders
  • Natural Sciences and Engineering Research Council of Canada
  • Leverhulme Trust
  • Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
  • Horizon 2020 Framework Programme
PUBLISHED 20 Oct 2021
1-5 of 5 ARTICLES

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