High-Level Quantum Chemical Methods for the Study of Photochemical Processes. - Hans Lischka; Adélia J. A. Aquino; Mario Barbatti; Mohammad Solimannejad (ICCSA (1), 2005)

Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment - First Experiences. - Matthias Ruckenbauer; Ivona Brandic; Siegfried Benkner; Wilfried N. Gansterer; Osvaldo Gervasi; Mario Barbatti; Hans Lischka (ICCSA (1), 2007)

UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl). - Gessenildo Pereira Rodrigues; Elizete Ventura; Silmar Andrade do Monte; Mario Barbatti (J. Comput. Chem., 2016)

MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows. - Pavlo O. Dral; 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; et al. (CoRR, 2023)

Ultrafast Dynamics of Diketopyrrolopyrrole Dimers. - Ali Al-Jaaidi; Josene M. Toldo; Mario Barbatti (J. Comput. Chem., 2025)

Foreword to the Special Issue for Hans Lischka. - Adélia J. A. Aquino; Mario Barbatti; Péter G. Szalay; Gernot Frenking (J. Comput. Chem., 2025)

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors. - Jakub Martinka; Lina Zhang; Yi-Fan Hou; Mikolaj Martyka; Jirí Pittner; Mario Barbatti; Pavlo O. Dral (CoRR, 2025)