Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid:  Ab Initio Quantum Chemical and Molecular Dynamics Simulations

2003 ◽  
Vol 107 (17) ◽  
pp. 3086-3092 ◽  
Author(s):  
Jana Chocholoušová ◽  
Jaroslav Vacek ◽  
Pavel Hobza
Keyword(s):  
Molecular Dynamics ◽  
Acetic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Nonpolar Solvent ◽  
Dynamics Simulations

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

scholarly journals Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model

2017 ◽  
Vol 8 (1) ◽  
pp. 680-688 ◽  
Author(s):  
Samuel L. C. Moors ◽  
Xavier Deraet ◽  
Guy Van Assche ◽  
Paul Geerlings ◽  
Frank De Proft
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Model ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Sulfur Trioxide ◽  
Solvent Models ◽  
Dynamics Simulations

Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl3F) and complexing (CH3NO2) solvent models.

scholarly journals When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations

2013 ◽  
Vol 15 (37) ◽  
pp. 15382 ◽  
Author(s):  
Madeleine Pincu ◽  
Brina Brauer ◽  
R. Benny Gerber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

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

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

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

2012 ◽  
Vol 18 (18) ◽  
pp. 5612-5619 ◽  
Author(s):  
Gábor Kovács ◽  
András Stirling ◽  
Agustí Lledós ◽  
Gregori Ujaque
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Active Species ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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