A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H2O and NH3 on R-TiO2 (001)-Reference-Cited by-同舟云学术

A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H2O and NH3 on R-TiO2 (001)

Published:2019-03-05 Issue:12 Volume:123 Page:7230-7245
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Saleh Muhammad¹^ORCID,Hofer Thomas S.¹

Affiliation:

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

Funder

?sterreichische Agentur f?r Internationale Mobilit?t und Kooperation in Bildung, Wissenschaft und Forschung

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.9b00574

Reference162 articles.

1. Implications of Torsional Potential of Retinal Isomers for Visual Excitation

2. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

3. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

4. Computer simulation of protein folding

5. A simplified representation of protein conformations for rapid simulation of protein folding

Cited by 15 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

1. Toward Advanced QM/MM MD Simulations of Solid–Liquid Interfaces–Adsorption and Proton Transfer of Multilayer Water on R-TiO₂(001);The Journal of Physical Chemistry C;2024-06-04

2. Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds III: QM/MM MD simulations of solid‐state systems at the example of layered carbon structures;Journal of Computational Chemistry;2024-05-25

3. Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal–organic frameworks;Journal of Materials Chemistry C;2024

4. Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite – force field development and DFTB parametrisation;Physical Chemistry Chemical Physics;2024

5. Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation;WIREs Computational Molecular Science;2023-09-02