Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanisms

Reaction Mechanisms ◽

Organic Reaction ◽

Dynamics Simulations ◽

Organic Reaction Mechanisms

Analysis of Fundamental Organic Reaction Mechanisms by Using Molecular Dynamics Simulations: The Dynamics Effect on the Reaction Pathway

Journal of Synthetic Organic Chemistry Japan ◽

10.5059/yukigoseikyokaishi.72.393 ◽

2014 ◽

Vol 72 (4) ◽

pp. 393-404

Author(s):

Makoto Sato ◽

Hiroshi Yamataka

Keyword(s):

Molecular Dynamics ◽

Reaction Mechanisms ◽

Reaction Pathway ◽

Organic Reaction ◽

Dynamics Simulations ◽

Organic Reaction Mechanisms

Reaction mechanisms of thermal atomic oxygen interaction with organosilicate low k dielectric materials from ab initio molecular dynamics simulations

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films ◽

10.1116/1.3568963 ◽

2011 ◽

Vol 29 (3) ◽

pp. 031303 ◽

Cited By ~ 7

Author(s):

Mrunalkumar Chaudhari ◽

Jincheng Du

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Reaction Mechanisms ◽

Atomic Oxygen ◽

Dielectric Materials ◽

Dynamics Simulations ◽

Low K ◽

Oxygen Interaction

Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms

The Journal of Physical Chemistry B ◽

10.1021/jp061321l ◽

2006 ◽

Vol 110 (22) ◽

pp. 11014-11019 ◽

Cited By ~ 14

Author(s):

Filippo De Angelis ◽

Francesco Tarantelli ◽

Sergio Alunni

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Reaction Mechanisms ◽

Water Solution ◽

Elimination Reactions ◽

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Thermodynamic Stability ◽

Dynamics Simulations ◽

Magnetic States

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Active Species ◽

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00262 ◽

2021 ◽

Author(s):

Alessandra G. Ritacca ◽

Ida Ritacco ◽

Eslam Dabbish ◽

Nino Russo ◽

Gloria Mazzone ◽

...

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Ab Initio ◽

Multiple Targets ◽

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽