Proton transfer in bulk water using the full adaptive QM/MM method: integration of solute- and solvent-adaptive approaches-Reference-Cited by-同舟云学术

Proton transfer in bulk water using the full adaptive QM/MM method: integration of solute- and solvent-adaptive approaches

Author:

Watanabe Hiroshi C.¹²³⁴⁵^ORCID,Yamada Masayuki⁶⁷⁸⁴^ORCID,Suzuki Yohichi¹²³⁴^ORCID

Affiliation:

1. Quantum Computing Center

2. Keio University

3. Yokohama 223-8522

4. Japan

5. PRESTO, Japan Science and Technology Agency

6. Graduate School of Information Science and Technology

7. The University of Tokyo

8. Tokyo 113-8656

Abstract

The full adaptive approach achieved an accurate and stable molecular dynamics simulation of hydronium ion in bulk.

Funder

Japan Society for the Promotion of Science

Japan Science and Technology Agency

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference88 articles.

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

2. QM/MM Methods;ACS In Focus;2023-12-12