Pavlo O Dral

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 48

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Scientific data

The Journal of chemical physics

Xiamen University

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Xiamen University Oct 01 2019

China

Associate Professor :: College of Chemistry and Chemical Engineering

Publications

Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral
AI in computational chemistry through the lens of a decade-long journey. Chemical communications (Cambridge, England) 60 (24) (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation (2024)
Lina Zhang, Sebastian V Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti, Pavlo O Dral
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods. Journal of chemical theory and computation (2024)
Pavlo O Dral
AI in computational chemistry through the lens of a decade-long journey. Chemical communications (Cambridge, England) (2024)
Sebastian V Pios, Maxim F Gelin, Arif Ullah, Pavlo O Dral, Lipeng Chen
Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra. The journal of physical chemistry letters 15 (9) (2024)
Lina Zhang, Sebastian V Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Lipeng Chen, Joanna Jankowska, Mario Barbatti, Pavlo O Dral
MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods. Journal of chemical theory and computation 20 (12) (2024)
Fuchun Ge, Ran Wang, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L Houston, Joel M Bowman, Pavlo O Dral
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The journal of physical chemistry letters (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Sebastian V Pios, Maxim F Gelin, Arif Ullah, Pavlo O Dral, Lipeng Chen
Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra. The journal of physical chemistry letters (2024)
Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O Dral
Physics-Informed Active Learning for Accelerating Quantum Chemical Simulations. Journal of chemical theory and computation (2024)
Pavlo O Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Oleksandr Isaev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Júnior, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. Journal of chemical theory and computation 20 (3) (2024)
Pavlo O Dral
AI in computational chemistry through the lens of a decade-long journey. Chemical communications (Cambridge, England) 60 (24) (2024)
Fuchun Ge, Ran Wang, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L Houston, Joel M Bowman, Pavlo O Dral
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The journal of physical chemistry letters 15 (16) (2024)
Lina Zhang, Yi-Fan Hou, Fuchun Ge, Pavlo O Dral
Energy-conserving molecular dynamics is not energy conserving. Physical chemistry chemical physics : PCCP (2023)
Aurora E Clark, Pavlo O Dral, Isaac Tamblyn, Oleksandr Isaev
Themed collection on Insightful Machine Learning for Physical Chemistry. Physical chemistry chemical physics : PCCP (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Yi-Fan Hou, Fuchun Ge, Pavlo O Dral
Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces. Journal of chemical theory and computation (2023)
Xuefeng He, Lina Zhang, Jiawei Chen, Huichong Liu, Yuming Su, Han Li, Yonghua Cao, Pavlo O Dral, Cheng Wang
Photo-Driven Aerobic Methane Nitration. Inorganic chemistry (2023)
Fuchun Ge, Lina Zhang, Yi-Fan Hou, Yuxinxin Chen, Arif Ullah, Pavlo O Dral
Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models. The journal of physical chemistry letters (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Francesco Bosia, Peikun Zheng, Alain Claude Vaucher, Thomas Weymuth, Pavlo O Dral, Markus Reiher
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow. The Journal of chemical physics 158 (5) (2023)
Max Pinheiro Júnior, Shuang Zhang, Pavlo O Dral, Mario Barbatti
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets. Scientific data 10 (1) (2023)
Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O Dral
Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights. The Journal of chemical physics 158 (7) (2023)
Arif Ullah, Pavlo O Dral
One-Shot Trajectory Learning of Open Quantum Systems Dynamics. The journal of physical chemistry letters 13 (26) (2022)
Arif Ullah, Pavlo O Dral
Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics. Nature communications 13 (1) (2022)
Lina Zhang, Shuang Zhang, Alec Owens, Sergei N Yurchenko, Pavlo O Dral
VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces. Scientific data 9 (1) (2022)
Peikun Zheng, Wudi Yang, Wei Wu, Oleksandr Isaev, Pavlo O Dral
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods. The journal of physical chemistry letters 13 (15) (2022)
Mario Barbatti, Mattia Bondanza, Rachel Crespo-Otero, Baptiste Demoulin, Pavlo O Dral, Giovanni Granucci, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, Saikat Mukherjee, Marek Pederzoli, Maurizio Persico, Max Pinheiro, Jiří Pittner, Felix Plasser, Eduarda Sangiogo Gil, Ljiljana Stojanović
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of chemical theory and computation 18 (11) (2022)
Pavlo O Dral, Mario Barbatti
Molecular excited states through a machine learning lens. Nature reviews. Chemistry 5 (6) (2021)
Max Pinheiro Júnior, Fuchun Ge, Nicolas Ferré, Pavlo O Dral, Mario Barbatti
Choosing the right molecular machine learning potential. Chemical science 12 (43) (2021)
Pavlo O Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Júnior, Jianxing Huang, Mario Barbatti
MLatom 2: An Integrative Platform for Atomistic Machine Learning. Topics in current chemistry (Cham) 379 (4) (2021)
Peikun Zheng, Roman Zubatyuk, Wei Wu, Oleksandr Isaev, Pavlo O Dral
Artificial intelligence-enhanced quantum chemical method with broad applicability. Nature communications 12 (1) (2021)
Pavlo O Dral, Mario Barbatti
Molecular excited states through a machine learning lens. Nature reviews. Chemistry 5 (6) (2021)
Pavlo O Dral
Quantum Chemistry in the Age of Machine Learning. The journal of physical chemistry letters 11 (6) (2020)
Tobias A Schaub, Theresa Mekelburg, Pavlo O Dral, Matthias Miehlich, Frank Hampel, Karsten Meyer, Milan Kivala
A Spherically Shielded Triphenylamine and Its Persistent Radical Cation. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (15) (2020)
Bao-Xin Xue, Mario Barbatti, Pavlo O Dral
Machine Learning for Absorption Cross Sections. The journal of physical chemistry. A 124 (35) (2020)
Pavlo O Dral, Xin Wu, Walter Thiel
Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of chemical theory and computation 15 (3) (2019)
Pavlo O Dral
MLatom: A program package for quantum chemical research assisted by machine learning. Journal of computational chemistry 40 (26) (2019)
Pavlo O Dral, Mario Barbatti, Walter Thiel
Nonadiabatic Excited-State Dynamics with Machine Learning. The journal of physical chemistry letters 9 (19) (2018)
Wen-Kai Chen, Xiang-Yang Liu, Wei-Hai Fang, Pavlo O Dral, Ganglong Cui
Deep Learning for Nonadiabatic Excited-State Dynamics. The journal of physical chemistry letters 9 (23) (2018)
Pavlo O Dral, Alec Owens, Sergei N Yurchenko, Walter Thiel
Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of chemical physics 146 (24) (2018)
Xin Wu, Pavlo O Dral, Axel Koslowski, Walter Thiel
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of computational chemistry 40 (4) (2018)
Pavlo O Dral, Timothy Clark
On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60. Physical chemistry chemical physics : PCCP 19 (26) (2017)
Jakob Felix Hitzenberger, Pavlo O Dral, Ute Meinhardt, Timothy Clark, Walter Thiel, Milan Kivala, Thomas Drewello
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 82 (2) (2016)
Jakob Felix Hitzenberger, Pavlo O Dral, Ute Meinhardt, Timothy Clark, Walter Thiel, Milan Kivala, Thomas Drewello
Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 82 (2) (2016)

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Publication Activity (10 Years)

Top Topics

Top Venues

Pavlo O Dral