日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Optimizing photon conversion routes in cinnamate derivatives

优化肉桂酸酯衍生物中的光子转换途径

Hymas, Michael; Dalton, Jack; Romanov, Ivan; Sanders, Hans; Barbatti, Mario; Toldo, Josene M; Buma, Wybren Jan; Stavros, Vasilios G

ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning

ULaMDyn:通过简化的无监督学习增强激发态动力学分析

Pinheiro, Max Jr; de Oliveira Bispo, Matheus; Mattos, Rafael S; Telles do Casal, Mariana; Chandra Garain, Bidhan; Toldo, Josene M; Mukherjee, Saikat; Barbatti, Mario

Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

Legion:高斯波包非绝热动力学平台

Souza Mattos, Rafael; Mukherjee, Saikat; Barbatti, Mario

A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems

扩展系统上轨迹曲面跳跃的密度泛函理论和半经验框架

Vogt, Jan-Robert; Schulz, Michael; Souza Mattos, Rafael; Barbatti, Mario; Persico, Maurizio; Granucci, Giovanni; Hutter, Jürg; Hehn, Anna

Photophysics of resveratrol derivatives for singlet oxygen formation

白藜芦醇衍生物的光物理性质及其对单线态氧形成的影响

Yoshinaga, Mariana; Toldo, Josene M; Rocha, Willian R; Barbatti, Mario

Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams

分子束中阿魏酸甲酯的光谱学和激发态动力学

Romanov, Ivan; Boeije, Yorrick; Toldo, Josene M; Do Casal, Marianna T; Barbatti, Mario; Buma, Wybren Jan

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

非绝热动力学分子基准测试路线图

Cigrang, Léon L E; Curchod, Basile F E; Ingle, Rebecca A; Kelly, Aaron; Mannouch, Jonathan R; Accomasso, Davide; Alijah, Alexander; Barbatti, Mario; Chebbi, Wiem; Došlić, Nadja; Eklund, Elliot C; Fernandez-Alberti, Sebastian; Freibert, Antonia; González, Leticia; Granucci, Giovanni; Hernández, Federico J; Hernández-Rodríguez, Javier; Jain, Amber; Janoš, Jiří; Kassal, Ivan; Kirrander, Adam; Lan, Zhenggang; Larsson, Henrik R; Lauvergnat, David; Le Dé, Brieuc; Lee, Yeha; Maitra, Neepa T; Min, Seung Kyu; Peláez, Daniel; Picconi, David; Qiu, Zixing; Raucci, Umberto; Robertson, Patrick; Sangiogo Gil, Eduarda; Sapunar, Marin; Schürger, Peter; Sinnott, Patrick; Tretiak, Sergei; Tikku, Arkin; Vindel-Zandbergen, Patricia; Worth, Graham A; Agostini, Federica; Gómez, Sandra; Ibele, Lea M; Prlj, Antonio

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics

COLUMBUS——一个高效通用的程序包,用于基态和激发态计算,包括自旋轨道耦合和动力学计算

Plasser, Felix; Lischka, Hans; Shepard, Ron; Szalay, Péter G; Pitzer, Russell M; Alves, Rodolpho L R; Aquino, Adelia J A; Autschbach, Jochen; Barbatti, Mario; Carvalho, Jhonatas R; Chagas, Julio C V; González, Leticia; Hansen, Andreas; Jayee, Bhumika; Kertesz, Miklos; Machado, Francisco B C; Matsika, Spiridoula; do Monte, Silmar A; Mukherjee, Saikat; Nachtigallová, Dana; Nieman, Reed; Oliveira, Vytor P; Oppel, Markus; Parish, Carol A; Pittner, Jiri; F Dos Santos, Luan G; Scrinzi, Armin; Sit, Mahesh K; Spada, Rene F K; Thodika, Mushir; Valente, Daniel C A; Vázquez-Mayagoitia, Álvaro; Ventura, Elizete; Westermayr, Julia; Zaichenko, Aleksandr; Zhang, Zhiyong

When theory came first: a review of theoretical chemical predictions ahead of experiments

理论先于实验:回顾实验之前的化学理论预测

Barbatti, Mario

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

利用高效稳健的主动学习,通过多态学习和间隙驱动动力学绘制分子电子态流形图

Martyka, Mikołaj; Zhang, Lina; Ge, Fuchun; Hou, Yi-Fan; Jankowska, Joanna; Barbatti, Mario; Dral, Pavlo O