Recently, a combination of density functional theory and MD, known as ab initio molecular dynamics (AIMD) has been gaining prominence as a way to circumvent these issues. In addition to providing key insights into time-dependent phenomena in batteries, AIMD has also been used to design new ...
Ab-initio molecular dynamics: selected applications to liquidsThe approach to the study of electronic and thermodynamical properties of condensed matter systems proposed some years ago by Car and Parrinello has made it possible to perform molecular dynamics simulations with parameter-free potentials: ...
abefore me personally came 在我之前亲自来了[translate] aab Initio Molecular-Dynamics Simulations of Oxygen States and Transportation In Liquid Tin Anode For Solid Oxide Fuel Cell Applications 从开始起氧气状态的分子动力学模仿和运输在液体罐子阳极为坚实氧化物燃料电池应用[translate]...
Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM-MD procedure for accurate simulations of ions and complexes. Theor Chemy Acc, 2006, 115: 77–85 Article CAS Google Scholar Rode BM, Hofer TS. How to access structure and dynamics of solutions: The capabilities of...
Ab initio molecular dynamics simulations of a catalytic reaction are presented. Ethylene insertion is observed to proceed in a SiH2-bridged di-(cyclopentadienyl)methylzirconocene cation as well as in the corresponding titanocene cation. ... SIMONETTA IARLORI,FRANCESCO BUDA,ROBERT J. MEIER,... -...
One of the outstanding advancements in electronic-structure density-functional methods is the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight-binding formalism. Over the past two...
Basics of Heterogeneous Catalysis and Electrocatalysis for Energy Provision 1656 01:49:00 Microscopic Identification of Active Electrocatalytic Centers Under Reaction Conditions 1605 01:57:00 Influence of the electrolyte composition on the double layer properties and catalytic activity of electrodes ...
P.L. Silvestrelli, A. Alavi, M. Parrinello, D. Frenkel, Ab initio molecular dynamics simulation of laser melting of silicon. Phys. Rev. Lett.77, 3149–3152 (1996) ArticleADSGoogle Scholar M. Delfino, T.A. Reifsteck, Laser activated flow of phosphosilicate glass in integrated circuit devic...
Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes. In European and U.S. assessments of nanotechnology, it was also concluded that to advance the field most ...
Electronic structures of small peptides were calculated 'ab initio' with the help of Density Functional Theory (DFT) and molecular dynamics that rendered a set of conformational states of the peptides. For the structures of these states it was possible to derive atomic polar tensors that allowed...