Atomistic Modeling | List of Frontiers open access articles

Review

Published on 04 Jun 2021

Accelerated Atomistic Modeling of Solid-State Battery Materials With Machine Learning

in Electrochemical Energy Storage

Haoyue Guo
Qian Wang
Annika Stuke
Alexander Urban
Nongnuch Artrith

Frontiers in Energy Research

doi 10.3389/fenrg.2021.695902

23,521 views
58 citations

Original Research

Published on 16 Jun 2023

Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems

in Plasmonics

Luca Nicoli
Piero Lafiosca
Pablo Grobas Illobre
Luca Bonatti
Tommaso Giovannini
Chiara Cappelli

Frontiers in Photonics

doi 10.3389/fphot.2023.1199598

4,212 views
12 citations

Review

Published on 14 Jun 2021

Advances in Theoretical Calculation of Halide Perovskites for Photocatalysis

in Nanocatalysis

Xiaolin Liu
Jichao Fan
Changzhu Huang

Frontiers in Nanotechnology

doi 10.3389/fnano.2021.695490

4,567 views
15 citations

Original Research

Published on 26 Oct 2022

Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications

in Nanomaterials

Qian Mao
Yuwei Zhang
Malgorzata Kowalik
Nadire Nayir
Michael Chandross
Adri C. T. van Duin

Frontiers in Nanotechnology

doi 10.3389/fnano.2022.1034795

9,473 views
20 citations

Original Research

Published on 30 Mar 2021

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

in Electrochemical Energy Storage

Piotr M. Kowalski
Zhengda He
Oskar Cheong

Frontiers in Energy Research

doi 10.3389/fenrg.2021.653542

3,282 views
11 citations

Review

Published on 03 Apr 2019

Rare-Earth Orthophosphates From Atomistic Simulations

in Inorganic Chemistry

Yaqi Ji
Piotr M. Kowalski
Philip Kegler
Nina Huittinen
Nigel A. Marks
Victor L. Vinograd
Yulia Arinicheva
Stefan Neumeier
Dirk Bosbach

Frontiers in Chemistry

doi 10.3389/fchem.2019.00197

5,089 views
18 citations

Original Research

Published on 16 Dec 2022

Identification and mechanistic basis of non-ACE2 blocking neutralizing antibodies from COVID-19 patients with deep RNA sequencing and molecular dynamics simulations

in Biological Modeling and Simulation

Alger M. Fredericks
Kyle W. East
Yuanjun Shi
Jinchan Liu
Federica Maschietto
Alfred Ayala
William G. Cioffi
Maya Cohen
William G. Fairbrother
Craig T. Lefort

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2022.1080964

4,150 views
4 citations

Original Research

Published on 17 Jun 2020

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

in Forest Soils

Prasanth B. Ganta
Oliver Kühn
Ashour A. Ahmed

Frontiers in Forests and Global Change

doi 10.3389/ffgc.2020.00071

4,507 views
11 citations

Articles

Accelerated Atomistic Modeling of Solid-State Battery Materials With Machine Learning

Fully atomistic modeling of plasmonic bimetallic nanoparticles: nanoalloys and core-shell systems

Advances in Theoretical Calculation of Halide Perovskites for Photocatalysis

Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications

Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors

Rare-Earth Orthophosphates From Atomistic Simulations

Identification and mechanistic basis of non-ACE2 blocking neutralizing antibodies from COVID-19 patients with deep RNA sequencing and molecular dynamics simulations

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface