Aqueous solutions: state of the art in ab initio molecular dynamics

DOI10.1098/RSTA.2012.0482zbMath1353.92111OpenAlexW2127378554WikidataQ38187104 ScholiaQ38187104MaRDI QIDQ2955612

Vincenzo Verdolino, Ali A. Hassanali, Michele Parrinello, Jérôme Cuny

Publication date: 13 January 2017

Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1098/rsta.2012.0482

zbMATH Keywords

ab initio molecular dynamicsaqueous solutionsCar-Parrinello molecular dynamics formalisms

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Computational methods for problems pertaining to biology (92-08)

Related Items (1)

Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers

Cites Work

• On the Quantum Correction For Thermodynamic Equilibrium
• People in Control [Interviews with George Schmidt and Wolfgang Marquardt]
• Forces in Molecules

This page was built for publication: Aqueous solutions: state of the art in ab initio molecular dynamics