scholarly journals Photofragmentation of Tetranitromethane: Spin-Unrestricted Time-Dependent Excited-State Molecular Dynamics

2017 ◽  
Vol 8 (14) ◽  
pp. 3185-3192 ◽  
Author(s):  
Yulun Han ◽  
Bakhtiyor Rasulev ◽  
Dmitri S. Kilin
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Time Dependent

scholarly journals Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics

2014 ◽  
Vol 33 (7) ◽  
pp. 1574-1586 ◽  
Author(s):  
Jiangchao Chen ◽  
Andrew M. Hochstatter ◽  
Dmitri Kilin ◽  
P. Stanley May ◽  
Qingguo Meng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Gas Phase ◽  
Time Dependent ◽  
Cyclopentadienyl Complexes

scholarly journals Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

2016 ◽  
Vol 18 (15) ◽  
pp. 10028-10040 ◽  
Author(s):  
Sebastian Fernandez-Alberti ◽  
Dmitry V. Makhov ◽  
Sergei Tretiak ◽  
Dmitrii V. Shalashilin
Keyword(s):  
Molecular Dynamics ◽  
Energy Transfer ◽  
Excited State ◽  
Building Blocks ◽  
Time Dependent ◽  
Phenylene Ethynylene

Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method.

Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

2020 ◽  
Vol 22 (35) ◽  
pp. 19532-19541
Author(s):  
Michele Nottoli ◽  
Benedetta Mennucci ◽  
Filippo Lipparini
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Excited State ◽  
Force Field ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Amoeba Force Field ◽  
Dependent Density

We present the implementation of excited state Born–Oppenheimer molecular dynamics (BOMD) using a polarizable QM/MM approach based on time-dependent density functional theory (TDDFT) formulation and the AMOEBA force field.

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

2021 ◽  
Vol 23 (14) ◽  
pp. 8525-8540
Author(s):  
Mudong Feng ◽  
Michael K. Gilson
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Ground State ◽  
Molecular Motors ◽  
Motor Performance ◽  
Molecular Simulations ◽  
Mechanistic Analysis ◽  
Dynamics Simulations ◽  
Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

2021 ◽  
Author(s):  
Adrian Dominguez-Castro ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Gold Nanoclusters ◽  
Tight Binding ◽  
Time Dependent ◽  
Effective Strategy ◽  
Dynamics Simulations ◽  
Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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