Mikołaj Martyka - Publications, H-index & Citations

Mikołaj Martyka

Charles University Prague

5H指数

22论文数

74被引数

收录论文 9

发表时间

A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations 基于多参考态组态相互作用计算的数据高效机器学习方法用于建模全反式己三烯的光动力学

faraday discuss.

IF0

2026-05-19

PREAI

Luan Gabriel Fonseca dos Santos; Julio Cesar Chagas; Mikołaj Martyka; Pavlo O. Dral; Mario Barbatti; Francisco B.C. Machado; Richard Messerly; Hans Lischka

OMNI-P2x universal neural network potential for excited-state simulations OMNI-P2x通用神经网络势用于激发态模拟

Nature Communications

IF15.7

2026-04-07

OAAI

Mikołaj Martyka; Xin-Yu Tong; Joanna Jankowska; Pavlo O. Dral

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics

Journal of Chemical Theory and Computation

IF5.5

2026-02-01

PREAI

Martinka, Jakub; Martyka, Mikolaj; Medhi, Biman; Pittner, Jiri; Dral, Pavlo O.

Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients

chem. sci.

IF0

2026-01-23

OAAI

Mikołaj Martyka; Joanna Jankowska; Hans Lischka; Pavlo O. Dral

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。

NPJ COMPUTATIONAL MATERIALS

IF11.9

2025-05-13

OAAI

Martyka, Mikolaj; Zhang, Lina; Ge, Fuchun; Hou, Yi-Fan; Jankowska, Joanna; Barbatti, Mario

Polarized molecular wires for efficient photo-generation of free electric charge carriers 用于高效光生自由电荷载流子的极化分子导线

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2025-01-01

PREAI

Martyka, Mikolaj

MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-06-05

OAAI

Zhang, Lina; Pios, Sebastian V.; Martyka, Mikolaj; Ge, Fuchun; Hou, Yi-Fan; Chen, Yuxinxin; Chen, Lipeng; Jankowska, Joanna; Barbatti, Mario; Dral, Pavlo O.

Nonadiabatic molecular dynamics study of a complete photoswitching cycle for a full-size diarylethene system 全尺寸二芳基乙烯系统完整光开关循环的非绝热分子动力学研究

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

IF4.7

2023-04-01

OAAI

Martyka, Mikolaj; Jankowska, Joanna

Photo-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-05-27

PREAI

Jankowska, J.; Martyka, M.; Michalski, M.

研究方向