Results 11 to 20 of about 9,913,960 (313)
Science, 2021 analysis of alkanes and basic principles of organic stereochemistry. Mechanistic patterns and principles of organic reactions: acid-base and addition reactions, reactions of pi electrophiles, pi nucleophiles, aromatic pi nucleophiles.
I. S. Osborne
semanticscholar +4 more sources
Machine learning for molecular simulation [PDF]
Annual Review of Physical Chemistry, 2019 Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML ...
F. Noé +3 more
semanticscholar +6 more sources
Molecular Simulation of MoS2 Exfoliation. [PDF]
Scientific Reports, 2018 A wide variety of two-dimensional layered materials are synthesized by liquid-phase exfoliation. Here we examine exfoliation of MoS2 into nanosheets in a mixture of water and isopropanol (IPA) containing cavitation bubbles.
Ajayan, Pulickel M +6 more
core +7 more sources
Quantitative molecular simulations
Physical Chemistry Chemical Physics, 2022 All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.
Kai Töpfer +2 more
openaire +5 more sources
Molecular dynamics simulations [PDF]
Journal of Physics: Condensed Matter, 2004 38 pages, 11 figures, to appear in J.
Binder, K. +4 more
openaire +3 more sources
Molecular Simulation of Electrode-Solution Interfaces. [PDF]
Annual review of physical chemistry (Print), 2020 Many key industrial processes, from electricity production, conversion, and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte solution ...
Laura Scalfi, M. Salanne, B. Rotenberg
semanticscholar +1 more source
Molecular latent space simulators
Chemical Science, 2020 Latent space simulators learn kinetic models for atomistic simulations and generate novel trajectories at six orders of magnitude lower cost.
Hythem Sidky +2 more
openaire +3 more sources
A Novel A Priori Simulation Algorithm for Absorbing Receivers in Diffusion-Based Molecular Communication Systems [PDF]
, 2018 A novel a priori Monte Carlo (APMC) algorithm is proposed to accurately simulate the molecules absorbed at spherical receiver(s) with low computational complexity in diffusion-based molecular communication (MC) systems.
Noel, Adam, Wang, Yiran, Yang, Nan
core +2 more sources
TRAVIS-A free analyzer for trajectories from molecular simulation.
Journal of Chemical Physics, 2020 TRAVIS ("Trajectory Analyzer and Visualizer") is a program package for post-processing and analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly focused on molecular condensed phase systems. It is an open source free software
Martin Brehm +3 more
semanticscholar +1 more source
Molecular simulation of thin liquid films : thermal fluctuations and instability [PDF]
, 2019 The instability of a thin liquid film on a solid surface is studied both by molecular dynamics simulations (MD) and a stochastic thin-film equation (STF), which models thermal fluctuations with white noise.
Lockerby, Duncan A. +2 more
core +1 more source