Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study-Reference-Cited by-同舟云学术

Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

Published:2018-10-18 Issue:12 Volume:14 Page:6472-6483
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Prasetyo Niko¹²³^ORCID,Hofer Thomas S.¹

Affiliation:

1. Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82A, A-6020 Innsbruck, Austria

2. Austria-Indonesia Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia

3. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia

Funder

Bundesministerium f?r Wissenschaft, Forschung und Wirtschaft

OeAD-GmbH

ASEAN European Academic University Network

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00557