A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method

2015 ◽  
Vol 119 (50) ◽  
pp. 12457-12470 ◽  
Author(s):  
Gareth W. Richings ◽  
Graham A. Worth
Keyword(s):  
Direct Dynamics ◽  
Gaussian Method

scholarly journals Improved algorithm for the direct dynamics variational multi-configurational Gaussian method

2021 ◽  
Vol 154 (12) ◽  
pp. 124127
Author(s):  
Georgia Christopoulou ◽  
Antonia Freibert ◽  
Graham A. Worth
Keyword(s):  
Direct Dynamics ◽  
Gaussian Method ◽  
Improved Algorithm

Modeling the Effects of O-sulfonation on the CID of Serine

2020 ◽  
Author(s):  
Kenneth Lucas ◽  
George Barnes
Keyword(s):  
Sulfo Group ◽  
High Energy ◽  
Empirical Method ◽  
Side Chain ◽  
Energy Structure ◽  
Direct Dynamics ◽  
Theoretical Mass ◽  
Intermolecular Proton Transfer ◽  
Dynamics Simulations ◽  
Semi Empirical

We present the results of direct dynamics simulations and DFT calculations aimed at elucidating the effect of \textit{O}-sulfonation on the collision induced dissociation for serine. Towards this end, direct dynamics simulations of both serine and sulfoserine were performed at multiple collision energies and theoretical mass spectra obtained. Comparisons to experimental results are favorable for both systems. Peaks related to the sulfo group are identified and the reaction dynamics explored. In particular, three significant peaks (m\z 106, 88, and 81) seen in the theoretical mass spectrum directly related to the sulfo group are analyzed as well as major peaks shared by both systems. Our analysis shows that the m\z 106 peaks result from intramolecular rearrangements, intermolecular proton transfer among complexes composed of initial fragmentation products, and at high energy side-chain fragmentation. The \mz 88 peak was found to contain multiple constitutional isomers, including a previously unconsidered, low energy structure. It was also seen that the RM1 semi empirical method was not able to obtain all of the major peaks seen in experiment for sulfoserine. In contrast, PM6 did obtain all major experimental peaks.

Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions

2002 ◽  
Vol 122 ◽  
pp. 223-242 ◽  
Author(s):  
Gary Tresadern ◽  
Sara Nunez ◽  
Paul F. Faulder ◽  
Hong Wang ◽  
Ian H. Hillier ◽  
...  
Keyword(s):  
Reaction Rate ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Direct Dynamics ◽  
Kinetic Isotope

Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutations of Cyclopropane

1998 ◽  
Vol 102 (21) ◽  
pp. 3648-3658 ◽  
Author(s):  
Charles Doubleday ◽  
Kim Bolton ◽  
William L. Hase
Keyword(s):  
Direct Dynamics

History matching reservoir models simulated from the pluri-Gaussian method

2005 ◽  
Author(s):  
Paul Thomas ◽  
Mickaele Le Ravalec-Dupin ◽  
Frederic Roggero
Keyword(s):  
History Matching ◽  
Reservoir Models ◽  
Gaussian Method

Effect of Microsolvation on the Mode Specificity of OH • (H 2 O) + HCl Reaction

2021 ◽  
Author(s):  
Subhasish Mallick ◽  
Pradeep Kumar
Keyword(s):  
Dynamics Simulation ◽  
Direct Dynamics ◽  
Mode Specificity

The present study investigates the mode specificity in microsolvated OH • (H 2 O) + HCl re- action using on-the-fly direct dynamics simulation. To the best of our knowledge, this...

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