scholarly journals Exciton dissociation and charge separation at donor–acceptor interfaces from quantum-classical dynamics simulations

2020 ◽  
Vol 221 ◽  
pp. 547-563 ◽  
Author(s):  
Aaron Kelly
Keyword(s):  
Real Time ◽  
Liouville Equation ◽  
Charge Separation ◽  
Classical Dynamics ◽  
Nonadiabatic Dynamics ◽  
Exciton Dissociation ◽  
The Real ◽  
Time Dynamics ◽  
Donor Acceptor ◽  
Dynamics Simulations

Nonadiabatic dynamics simulations based on the quantum-classical Liouville equation are employed to study the real-time dynamics of exciton dissociation and charge separation at a model donor–acceptor interface.

From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics

2014 ◽  
Vol 16 (44) ◽  
pp. 24457-24465 ◽  
Author(s):  
Alessio Petrone ◽  
David B. Lingerfelt ◽  
Nadia Rega ◽  
Xiaosong Li
Keyword(s):  
Charge Transfer ◽  
Block Copolymers ◽  
Real Time ◽  
Charge Separation ◽  
The Real ◽  
Separation Mechanisms ◽  
Electronic Dynamics ◽  
Donor Acceptor ◽  
A Charge

Real-time TDDFT electronic dynamics for studying the charge separation mechanisms in donor/acceptor block copolymers.

Force-activated catalytic pathway accelerates bacterial adhesion against flow

2018 ◽  
Vol 475 (16) ◽  
pp. 2611-2620 ◽  
Author(s):  
Jagadish P. Hazra ◽  
Nisha Arora ◽  
Amin Sagar ◽  
Shwetha Srinivasan ◽  
Abhishek Chaudhuri ◽  
...  
Keyword(s):  
Real Time ◽  
Single Molecule ◽  
Bacterial Adhesion ◽  
Rational Design ◽  
Enzymatic Reaction ◽  
Transition States ◽  
Factors Affecting ◽  
The Real ◽  
Time Dynamics ◽  
Dynamics Simulations

Mechanical cues often influence the factors affecting the transition states of catalytic reactions and alter the activation pathway. However, tracking the real-time dynamics of such activation pathways is limited. Using single-molecule trapping of reaction intermediates, we developed a method that enabled us to perform one reaction at one site and simultaneously study the real-time dynamics of the catalytic pathway. Using this, we showed single-molecule calligraphy at nanometer resolution and deciphered the mechanism of the sortase A enzymatic reaction that, counter-intuitively, accelerates bacterial adhesion under shear tension. Our method captured a force-induced dissociation of the enzyme–substrate bond that accelerates the forward reaction 100×, proposing a new mechano-activated catalytic pathway. In corroboration, our molecular dynamics simulations in the presence of force identified a force-induced conformational switch in the enzyme that accelerates proton transfer between CYS184 (acceptor) and HIS120 (donor) catalytic dyads by reducing the inter-residue distances. Overall, the present study opens up the possibility of studying the influence of factors affecting transition states in real time and paves the way for the rational design of enzymes with enhanced efficiency.

scholarly journals Infrared Spectroscopy Coupled with a Dispersion Model for Quantifying the Real-Time Dynamics of Kanamycin Resistance in Artificial Microbiota

2017 ◽  
Vol 89 (18) ◽  
pp. 9814-9821 ◽  
Author(s):  
Naifu Jin ◽  
Maria Paraskevaidi ◽  
Kirk T. Semple ◽  
Francis L. Martin ◽  
Dayi Zhang
Keyword(s):  
Infrared Spectroscopy ◽  
Real Time ◽  
Dispersion Model ◽  
Kanamycin Resistance ◽  
The Real ◽  
Time Dynamics

scholarly journals Real-time dynamics of matrix quantum mechanics beyond the classical approximation

2018 ◽  
Vol 175 ◽  
pp. 08006 ◽  
Author(s):  
Pavel Buividovich ◽  
Masanori Hanada ◽  
Andreas Schäfer
Keyword(s):  
Quantum Mechanics ◽  
Real Time ◽  
Gaussian Function ◽  
Gaussian State ◽  
Temperature Phase ◽  
Classical Dynamics ◽  
Many Body ◽  
Time Dynamics ◽  
Classical Approximation ◽  
Matrix Quantum

We describe a numerical method which allows to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent mean and dispersion. On a simple example of a classically chaotic system with two degrees of freedom we demonstrate that this Gaussian state approximation is accurate for significantly smaller field strengths and longer times than the classical one. Applying this approximation to matrix quantum mechanics, we demonstrate that the quantum Lyapunov exponents are in general smaller than their classical counterparts, and even seem to vanish below some temperature. This behavior resembles the finite-temperature phase transition which was found for this system in Monte-Carlo simulations, and ensures that the system does not violate the Maldacena-Shenker-Stanford bound λL < 2πT, which inevitably happens for classical dynamics at sufficiently small temperatures.

The real-time dynamics of the individual and the community in grammaticalization

Language ◽  
2018 ◽  
Vol 94 (4) ◽  
pp. 867-901 ◽  
Author(s):  
Peter Petré ◽  
Freek Van de Velde
Keyword(s):  
Real Time ◽  
The Real ◽  
Time Dynamics ◽  
The Individual
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