Molecular Dynamics Method | List of Frontiers open access articles

Original Research

Published on 06 Sep 2022

Modeling of extra strengthening in gradient nanotwinned metals based on molecular dynamics

in Mechanics of Materials

Zailin Yang
Xiaoyang Ding
Yong Yang
Minghe Li
Shihao Cao

Frontiers in Materials

doi 10.3389/fmats.2022.964918

2,663 views
1 citation

Mini Review

Published on 10 Jun 2025

Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity

in Theoretical and Computational Chemistry

Kentaro Matsumoto
Nana Misawa
Shuhei Kanesato
Masataka Nagaoka

Frontiers in Chemistry

doi 10.3389/fchem.2025.1618025

2,202 views

Original Research

Published on 26 Apr 2022

Atomic Insight Into Phase Transition Lowering in Shock Compressed Copper

in Atomic and Molecular Physics

Weidong Ling
Bo Chen
Qiyu Zeng
Xiaoxiang Yu
Shen Zhang
Zengxiu Zhao
Jiayu Dai

Frontiers in Physics

doi 10.3389/fphy.2022.838316

3,327 views
4 citations

Original Research

Published on 02 Jul 2020

Molecular Dynamics to Elucidate the DNA-Binding Activity of AlpZ, a Member of the Gamma-Butyrolactone Receptor Family in Streptomyces ambofaciens

in Antimicrobials, Resistance and Chemotherapy

Cláudia M. Vicente
Jean-Michel Girardet
Laurence Hôtel
Bertrand Aigle

Frontiers in Microbiology

doi 10.3389/fmicb.2020.01255

4,442 views
3 citations

Original Research

Published on 10 Jan 2023

Molecular dynamics simulation and experimental study into effect of temperature on hardness of ice abrasives

in Environmental Informatics and Remote Sensing

Zhiping Li
Yong Liu
Jianping Wei
Jiaojiao Wu

Frontiers in Earth Science

doi 10.3389/feart.2022.1114421

3,035 views
6 citations

Original Research

Published on 17 Jun 2024

Molecular dynamics simulation of carbon dioxide flow in kaolinite pores

in Carbon Capture, Utilization and Storage

Zhigang Sun
Tianfang Yang
Wenyin Jiang

Frontiers in Energy Research

doi 10.3389/fenrg.2024.1402924

2,674 views
3 citations

Articles

Modeling of extra strengthening in gradient nanotwinned metals based on molecular dynamics

Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity

Atomic Insight Into Phase Transition Lowering in Shock Compressed Copper

Molecular Dynamics to Elucidate the DNA-Binding Activity of AlpZ, a Member of the Gamma-Butyrolactone Receptor Family in Streptomyces ambofaciens

Molecular dynamics simulation and experimental study into effect of temperature on hardness of ice abrasives

Molecular dynamics simulation of carbon dioxide flow in kaolinite pores