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M

Mario Barbatti

Aix Marseille University and CNRS

58H指数
387论文数
1.3W被引数
收录论文 89
发表时间
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Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation分子激发态的混合量子-经典动力学：可靠性、可扩展性和表示
errWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
err2026-07-27
err0
errOAAI
errRafael S. Mattos; Mario Barbatti
err分享
err收藏
The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine–Guanine TetramersDNA光稳定性的隐藏路径：激发态胞嘧啶-鸟嘌呤四聚体中的电荷和质子转移
errThe Journal of Physical Chemistry Letters
IF0
err2026-05-07
err0
errOAAI
errJuliana G. de Abrantes; Josene M. Toldo; Mario Barbatti; Marco Sacchi
err分享
err收藏
Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches
errChemistry – A European Journal
IF3.7
err2026-02-04
err0
errOAAI
errBidhan Chandra Garain; Max Pinheiro Jr.; Matheus de Oliveira Bispo; Mario Barbatti
err分享
err收藏
Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane
errphys. chem. chem. phys.
IF0
err2026-01-26
err0
errOAAI
errMuhammad Tahir Hafeez; Rafael S. Mattos; Lea Ibele; Mario Barbatti
err分享
err收藏
The quantum measurement problem: a review of recent trends量子测量问题：近期趋势综述
errPhilosophical Magazine
IF1.5
err2025-12-01
err1
PREAI
errTomaz, Anderson A.; Mattos, Rafael S.; Barbatti, Mario
err分享
err收藏
Surface Hopping with Fully Correlated Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errde Miranda, Ely G. F.; Souza Mattos, Rafael; Mukherjee, Saikat; Toldo, Josene M.; Choi, Cheol Ho; Varella, Marcio T. do N.; Barbatti, Mario
err分享
err收藏
MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping DynamicsMELTS：最少切换表面跳跃动力学完全自动化的主动学习
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errBispo, Matheus de Oliveira; Souza Mattos, Rafael; Pinheiro, Max; Garain, Bidhan Chandra; Dral, Pavlo O.; Barbatti, Mario
err分享
err收藏
A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems一种用于扩展系统轨迹曲面跳跃的密度泛函理论及半经验框架
errJournal of Chemical Theory and Computation
IF5.5
err2025-10-17
err0
errOAAI
errJan-Robert Vogt; Michael Schulz; Rafael Souza Mattos; Mario Barbatti; Maurizio Persico; Giovanni Granucci; Jürg Hutter; Anna Hehn
err分享
err收藏
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics非绝热动力学中分子基准的研究路线图
errThe Journal of Physical Chemistry A
IF0
err2025-07-15
err0
errOAAI
errLéon L. E. Cigrang; Basile F. E. Curchod; Rebecca A. Ingle; Aaron Kelly; Jonathan R. Mannouch; Davide Accomasso; Alexander Alijah; Mario Barbatti; Wiem Chebbi; Nadja Došlić; Elliot C. Eklund; Sebastian Fernandez-Alberti; Antonia Freibert; Leticia González; Giovanni Granucci; Federico J. Hernández; Javier Hernández-Rodríguez; Amber Jain; Jiří Janoš; Ivan Kassal; Adam Kirrander; Zhenggang Lan; Henrik R. Larsson; David Lauvergnat; Brieuc Le Dé; Yeha Lee; Neepa T. Maitra; Seung Kyu Min; Daniel Peláez; David Picconi; Zixing Qiu; Umberto Raucci; Patrick Robertson; Eduarda Sangiogo Gil; Marin Sapunar; Peter Schürger; Patrick Sinnott; Sergei Tretiak; Arkin Tikku; Patricia Vindel-Zandbergen; Graham A. Worth; Federica Agostini; Sandra Gómez; Lea M. Ibele; Antonio Prlj
err分享
err收藏
COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and DynamicsCOLUMBUS─一个用于计算基态和激发态（包括自旋-轨道耦合和动力学）的高效通用程序包
errThe Journal of Physical Chemistry A
IF0
err2025-07-08
err0
errOAAI
errFelix Plasser; Hans Lischka; Ron Shepard; Péter G. Szalay; Russell M. Pitzer; Rodolpho L. R. Alves; Adelia J. A. Aquino; Jochen Autschbach; Mario Barbatti; Jhonatas R. Carvalho; Julio C. V. Chagas; Leticia González; Andreas Hansen; Bhumika Jayee; Miklos Kertesz; Francisco B. C. Machado; Spiridoula Matsika; Silmar A. do Monte; Saikat Mukherjee; Dana Nachtigallová; Reed Nieman; Vytor P. Oliveira; Markus Oppel; Carol A. Parish; Jiri Pittner; Luan G. F. dos Santos; Armin Scrinzi; Mahesh K. Sit; Rene F. K. Spada; Mushir Thodika; Daniel C. A. Valente; Álvaro Vázquez-Mayagoitia; Elizete Ventura; Julia Westermayr; Aleksandr Zaichenko; Zhiyong Zhang
err分享
err收藏
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning利用多状态学习和间隙驱动的动力学，通过高效且稳健的主动学习绘制分子间的电子态能级结构。
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2025-05-13
err0
errOAAI
errMartyka, Mikolaj; Zhang, Lina; Ge, Fuchun; Hou, Yi-Fan; Jankowska, Joanna; Barbatti, Mario
err分享
err收藏
Foreword to the Special Issue for Hans Lischka
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-03-30
err0
PREAI
errAquino, Adelia J. A.; Barbatti, Mario; Szalay, Peter G.; Frenking, Gernot
err分享
err收藏
Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errMattos, Rafael Souza; Mukherjee, Saikat; Barbatti, Mario
err分享
err收藏
ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errPinheiro Jr, Max; Bispo, Matheus de Oliveira; Mattos, Rafael S.; do Casal, Mariana Telles; Garain, Bidhan Chandra; Toldo, Josene M.; Mukherjee, Saikat; Barbatti, Mario
err分享
err收藏
Assessing Nonadiabatic Dynamics Methods in Long Timescales
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-16
err0
PREAI
errMukherjee, Saikat; Lassmann, Yorick; Mattos, Rafael S.; Demoulin, Baptiste; Curchod, Basile F. E.; Barbatti, Mario
err分享
err收藏
Ultrafast Dynamics of Diketopyrrolopyrrole Dimers
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-12-14
err0
errOAAI
errAl-Jaaidi, Ali; Toldo, Josene M.; Barbatti, Mario
err分享
err收藏
A simple approach to rotationally invariant machine learning of a vector quantity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-11-01
err0
PREAI
errMartinka, Jakub; Pederzoli, Marek; Barbatti, Mario; Dral, Pavlo O.; Pittner, Jiri
err分享
err收藏
Quantum Dynamics from Classical Trajectories
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-05
err2
PREAI
errMattos, Rafael S.; Mukherjee, Saikat; Barbatti, Mario
err分享
err收藏
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-05
err9
errOAAI
errZhang, Lina; Pios, Sebastian V.; Martyka, Mikolaj; Ge, Fuchun; Hou, Yi-Fan; Chen, Yuxinxin; Chen, Lipeng; Jankowska, Joanna; Barbatti, Mario; Dral, Pavlo O.
err分享
err收藏
Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-04-16
err7
errOAAI
errMukherjee, Saikat; Mattos, Rafael S.; Toldo, Josene M.; Lischka, Hans; Barbatti, Mario
err分享
err收藏

研究方向

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