Molecular Simulations for Improved Process Modeling of an Acid Gas Removal Unit  Marianna Yiannourakou, Xavier Rozanska, Benoit Minisini, Frédérick de Meyer

Computational Screening Methodology Identifies Effective Solvents for CO2 Capture  A.A. Orlov, A. Valtz, C. Coquelet, X. Rozanska, E. Wimmer, G. Marcou, D. Horvath, B. Poulain, A. Varnek, F. de Meyer

Machine Learning for Metallurgy: A Neural-Network Potential for Zirconium

Manura Liyanage, David Reith, Volker Eyert and W. A. Curtin1

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S.Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter 't Veld, Axel Kohlmeyer, Stan G.Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, JulienTranchida, ChristianTrott, Steven J. Plimpton


A closed-host bi-layer dense/porous solid electrolyte interphase for enhanced lithium-metal anode stability

Exploration of in-situ formed MoSx catalyst for co-hydrodeoxygenation of sawdust and vacuum gas oil in pilot-scale plant

Liu D, Li Z, Wu C, et al

Engineering interfacial coupling between Mo2C nanosheets and Co@ NC polyhedron for boosting electrocatalytic water splitting and zinc-air batteries

Identifying electrocatalytic activity and mechanism of Ce1/3NbO3 perovskite

Giant Red‐Shifted Emission in (Sr, Ba) Y2O4: Eu2+ Phosphor Toward Broadband Near‐Infrared Luminescence

Interfacial Charge Transfer between Silver Phosphate and W2N3 Induced by Nitrogen Vacancies Enhances Removal of β‐Lactam Antibiotics

Superhierarchical Inorganic/Organic Nanocomposites Exhibiting Simultaneous Ultrahigh Dielectric Energy Density and High Efficiency

Molybdenum Dioxide Nanoparticles Anchored on Nitrogen-Doped Carbon Nanotubes as Oxidative 

Desulfurization Catalysts: Role of Electron Transfer in Activity and Reusability

Carbon fiber synthesis from pitch: Insights from ReaxFF based molecular dynamics simulations

Structural study and evaluation of thermoelectric properties of single-phase isocubanite (CuFe2S3) synthesized via an ultra-fast efficient microwave radiation technique

First principles computation of composition dependent elastic constants of omega in titanium alloys: implications on mechanical behavior


Hydrogen in Zirconium: Atomistic Simulations of Diffusion and Interaction with Defects using a New Embedded Atom Method Potential

Erich Wimmer, Mikael Christensen, Walter Wolf, W. H. Howland, B. Kammenzind, R. W. Smith


The effect of chemical variations in the structure of poly(ethylene oxide)-based polymers on lithium transport in concentrated electrolytes

France-Lanord A. et al.


Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube–polymer composites

Bo Qiao, Somesh Mohapatra, Jeffrey Lopez, Graham Leverick, Ryoichi Tatara, Yoshiki Shibuya, Yivan Jiang, Arthur France-Lanord, Jeffrey C. Grossman, Rafael Gomez-Bombarelli, Jeremiah Johnson, Yang Shao-Horn


Impact of magnetic structure and thermal effects on vibrational excitations and neutron scattering in uranium mononitride

J.L.Wormalda, A.I.Hawarib, M.L.Zerklec


Effect of H bonds on thermal behavior and cohesion in polylactic acid nanocomposites and nitrogen-doped carbon nanotubes

Montes-Zavala I., Castrejon-Ganzalez E.O., Sanchez-Balderas G., Perez E., Gonzalez-Calderon J.A.


Interplay between wax and polyphosphoric acid and its effect on bitumen thermomechanical properties

Samieadel A., Fini A.H.