Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators

2021 ◽  
Author(s):  
Debadrita Saha ◽  
Srinivasan S. Iyengar ◽  
Philip Richerme ◽  
Jeremy M. Smith ◽  
Amr Sabry
Keyword(s):  
Quantum Chemical ◽  
Chemical Dynamics ◽  
Spin Lattice ◽  
Dynamics Problems

Inherent dynamical preferences in carbocation rearrangements leading to terpene natural products

2013 ◽  
Vol 85 (10) ◽  
pp. 1949-1957 ◽  
Author(s):  
Ryan P. Pemberton ◽  
Young J. Hong ◽  
Dean J. Tantillo
Keyword(s):  
Natural Products ◽  
Quantum Chemical ◽  
Chemical Dynamics ◽  
Terpene Biosynthesis ◽  
Bare Bones

An introduction to the application of quantum chemical dynamics calculations to mechanistic problems in the field of terpene biosynthesis is provided. A bare bones introduction to the fundamentals of chemical dynamics is followed by a brief account of previous applications to terpene-forming carbocation reactions, a discussion of questions in this field that dynamics calculations may help answer, and a description of current problems to which dynamics calculations are being applied.

scholarly journals Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase

2015 ◽  
Vol 6 (4) ◽  
pp. 2347-2353 ◽  
Author(s):  
Ryan P. Pemberton ◽  
Krystina C. Ho ◽  
Dean J. Tantillo
Keyword(s):  
Quantum Chemical ◽  
Product Distribution ◽  
Terpene Synthase ◽  
Chemical Dynamics ◽  
Relative Importance ◽  
Docking Calculations ◽  
Automated Docking

The relative importance of various factors controlling the product distribution for a terpene synthase are elucidated through a combination of quantum chemical, dynamics and automated docking calculations.

Quantum chemical dynamics in two dimensions

1993 ◽  
Vol 170 (3) ◽  
pp. 275-293 ◽  
Author(s):  
V.A. Benderskii ◽  
D.E. Makarov ◽  
P.G. Grinevich
Keyword(s):  
Quantum Chemical ◽  
Two Dimensions ◽  
Chemical Dynamics

Anisotropic 2H-NMR spin-lattice relaxation in oriented bilayers of DMPC and DMPC + cholesterol

1992 ◽  
Vol 89 ◽  
pp. 237-242 ◽  
Author(s):  
MA Krajewski-Bertrand ◽  
Y Nakatani ◽  
G Ourisson ◽  
EJ Dufourc ◽  
A Milon
Keyword(s):  
Lattice Relaxation ◽  
Spin Lattice Relaxation ◽  
2H Nmr ◽  
Spin Lattice

Dispersion of proton spin-lattice relaxation in a cholesteric liquid crystal

1983 ◽  
Vol 44 (10) ◽  
pp. 1179-1184 ◽  
Author(s):  
M. Vilfan ◽  
R. Blinc ◽  
J. Dolinšek ◽  
M. Ipavec ◽  
G. Lahajnar ◽  
...  
Keyword(s):  
Liquid Crystal ◽  
Cholesteric Liquid Crystal ◽  
Lattice Relaxation ◽  
Proton Spin ◽  
Spin Lattice Relaxation ◽  
Spin Lattice

NUCLEAR SPIN-LATTICE RELAXATION TIME IN TIN

1978 ◽  
Vol 39 (C6) ◽  
pp. C6-1215-C6-1216
Author(s):  
H. Ahola ◽  
G.J. Ehnholm ◽  
S.T. Islander ◽  
B. Rantala
Keyword(s):  
Relaxation Time ◽  
Nuclear Spin ◽  
Lattice Relaxation ◽  
Lattice Relaxation Time ◽  
Spin Lattice Relaxation ◽  
Spin Lattice Relaxation Time ◽  
Spin Lattice ◽  
Nuclear Spin Lattice Relaxation
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