All papers authored by Mario Barbatti
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Fuchun Ge ,
Yi-Fan Hou ,
Peikun Zheng ,
Yuxinxin Chen,
Mario Barbatti ,
Olexandr Isayev ,
Cheng Wang ,
Bao-Xin Xue,
Max Pinheiro Jr ,
Yuming Su,
Yiheng Dai,
Yangtao Chen,
Lina Zhang ,
Shuang Zhang
and 3 other authors
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows
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Carlos E. V. de Moura ,
Gildas Goldsztejn ,
Oksana Travnikova ,
Renaud Guillemin,
Iyas Ismail,
Loïc Journel ,
Dimitrios Koulentianos ,
Mario Barbatti ,
Alexsandre F. Lago ,
Denis Céolin ,
Maria Luiza M. Rocco ,
Ralph Püttner ,
Maria Novella Piancastelli ,
Marc Simon
and 1 other authors
Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy
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Fuchun Ge ,
Bao-Xin Xue ,
Yi-Fan Hou ,
Max Pinheiro ,
Jianxing Huang ,
Mario Barbatti
MLatom 2: An Integrative Platform for Atomistic Machine Learning
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Fuchun Ge ,
Nicolas Ferré ,
Pavlo O. Dral ,
Mario Barbatti
Choosing the right molecular machine learning potential
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Ron Shepard ,
Thomas Müller ,
Péter G. Szalay ,
Russell M. Pitzer,
Adelia J. A. Aquino ,
Mayzza M. Araújo do Nascimento ,
Mario Barbatti ,
Lachlan T. Belcher ,
Jean-Philippe Blaudeau,
Itamar Borges ,
Scott R. Brozell,
Emily A. Carter ,
Anita Das,
Gergely Gidofalvi
and 18 other authors
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
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,
Shuming Bai,
Daniele Fazzi ,
Thomas Niehaus ,
Mario Barbatti ,
Walter Thiel
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
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Michael O. Wolf ,
Christopher J. Bardeen,
David Casanova
The photophysics of naphthalene dimers controlled by sulfur bridge oxidation
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New Insights into the State Trapping of UV-Excited Thymine
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Nawee Kungwan,
Mario Barbatti
Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer
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Rachel Crespo-Otero ,
Marek Pederzoli,
Jiřı́ Pittner,
Hans Lischka,
Mario Barbatti
Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
Download from www.researchgate.net
,
Mario Barbatti
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