Christopher J Stein

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 14

Top Topics

Density Functional Theory

Molecular Dynamics

Top Venues

Angewandte Chemie (International ed. in English)

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Journal of computational chemistry

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

Publications

Peng Yan, Simone Stegbauer, Qinqin Wu, Elena Kolodzeiski, Christopher J Stein, Ping Lu, Thorsten Bach
Enantioselective Intramolecular ortho Photocycloaddition Reactions of 2-Acetonaphthones. Angewandte Chemie (International ed. in English) 63 (13) (2024)
Siyavash Moradi, Rebecca Tomann, Josie Hendrix, Martin Head-Gordon, Christopher J Stein
Spin parameter optimization for spin-polarized extended tight-binding methods. Journal of computational chemistry (2024)
Nicola Bogo, Christopher J Stein
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations. Physical chemistry chemical physics : PCCP 26 (32) (2024)
Peng Yan, Simone Stegbauer, Qinqin Wu, Elena Kolodzeiski, Christopher J Stein, Ping Lu, Thorsten Bach
Enantioselective Intramolecular ortho Photocycloaddition Reactions of 2-Acetonaphthones. Angewandte Chemie (International ed. in English) (2024)
Peng Yan, Simone Stegbauer, Qinqin Wu, Elena Kolodzeiski, Christopher J Stein, Ping Lu, Thorsten Bach
Enantioselective Intramolecular ortho Photocycloaddition Reactions of 2-Acetonaphthones. Angewandte Chemie (International ed. in English) (2024)
Nicola Bogo, Christopher J Stein
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations. Physical chemistry chemical physics : PCCP (2024)
Mohammad Rahbar, Christopher J Stein
A Statistical Perspective on Microsolvation. The journal of physical chemistry. A 127 (9) (2023)
Jan P Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of chemical physics 158 (8) (2023)
Mohammad Rahbar, Christopher J Stein
A Statistical Perspective on Microsolvation. The journal of physical chemistry. A (2023)
Elena Kolodzeiski, Christopher J Stein
Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding. Journal of chemical theory and computation (2023)
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. Digital discovery 1 (3) (2022)
Christopher J Stein, Markus Reiher
autoCAS: A Program for Fully Automated Multiconfigurational Calculations. Journal of computational chemistry 40 (25) (2019)
Christopher J Stein, John M Herbert, Martin Head-Gordon
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients. The Journal of chemical physics 151 (22) (2019)
Alberto Baiardi, Christopher J Stein, Vincenzo Barone, Markus Reiher
Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of chemical physics 150 (9) (2019)