Stationary phase surface hopping for nonadiabatic dynamics: Two‐state systems

1994 ◽  
Vol 100 (7) ◽  
pp. 4835-4847 ◽  
Author(s):  
Frank Webster ◽  
E. T. Wang ◽  
P. J. Rossky ◽  
R. A. Friesner
Keyword(s):  
Stationary Phase ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Phase Surface

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

scholarly journals Nonadiabatic dynamics in multidimensional complex potential energy surfaces

2020 ◽  
Vol 11 (36) ◽  
pp. 9827-9835 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Dynamics ◽  
Continuous Development ◽  
Surface Hopping ◽  
Multidimensional Complex ◽  
Function Norm ◽  
Energy Surfaces

Despite the continuous development of methods for describing nonadiabatic dynamics, there is a lack of multidimensional approaches for processes where the wave function norm is not conserved. A new surface hopping variant closes this knowledge gap.

scholarly journals Variation of Physiochemical Properties and Cell Association Activity of Membrane Vesicles with Growth Phase in Pseudomonas aeruginosa

2010 ◽  
Vol 76 (11) ◽  
pp. 3732-3739 ◽  
Author(s):  
Yosuke Tashiro ◽  
Sosaku Ichikawa ◽  
Motoyuki Shimizu ◽  
Masanori Toyofuku ◽  
Naoki Takaya ◽  
...  
Keyword(s):  
Pseudomonas Aeruginosa ◽  
Stationary Phase ◽  
Stationary Phases ◽  
Membrane Vesicles ◽  
Exponential Phase ◽  
Phase Changes ◽  
Bacterial Cells ◽  
Physiochemical Properties ◽  
Cell Association ◽  
Phase Surface

ABSTRACT Pseudomonas aeruginosa and other Gram-negative bacteria release membrane vesicles (MVs) from their surfaces, and MVs have an ability to interact with bacterial cells. Although it has been known that many bacteria have mechanisms that control their phenotypes with the transition from exponential phase to stationary phase, changes of properties in released MVs have been poorly understood. Here, we demonstrate that MVs released by P. aeruginosa during the exponential and stationary phases possess different physiochemical properties. MVs purified from the stationary phase had higher buoyant densities than did those purified from the exponential phase. Surface charge, characterized by zeta potential, of MVs tended to be more negative as the growth shifted to the stationary phase, although the charges of PAO1 cells were not altered. Pseudomonas quinolone signal (PQS), one of the regulators related to MV production in P. aeruginosa, was lower in MVs purified from the exponential phase than in those from the stationary phase. MVs from the stationary phase more strongly associated with P. aeruginosa cells than did those from the exponential phase. Our findings suggest that properties of MVs are altered to readily interact with bacterial cells along with the growth transition in P. aeruginosa.

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

2001 ◽  
Vol 115 (3) ◽  
pp. 1172-1186 ◽  
Author(s):  
Michael D. Hack ◽  
Amanda M. Wensmann ◽  
Donald G. Truhlar ◽  
M. Ben-Nun ◽  
Todd J. Martı́nez
Keyword(s):  
Quantum Mechanics ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Multiple Spawning
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