scholarly journals Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics

2021 ◽  
pp. 2997-3005
Author(s):  
Tomislav Begušić ◽  
Jiří Vaníček
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Finite Temperature ◽  
Two Dimensional ◽  
Wavepacket Dynamics

Ab Initio Quasiclassical Simulation of Femtosecond Time-Resolved Two-Dimensional Electronic Spectra of Pyrazine

2021 ◽  
pp. 11736-11744
Author(s):  
Xiang Huang ◽  
Weiwei Xie ◽  
Nađa Došlić ◽  
Maxim F. Gelin ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Two Dimensional ◽  
Time Resolved

Two-dimensional tricycle arsenene with a direct band gap

2016 ◽  
Vol 18 (12) ◽  
pp. 8723-8729 ◽  
Author(s):  
ShuangYing Ma ◽  
Pan Zhou ◽  
L. Z. Sun ◽  
K. W. Zhang
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Band Gap ◽  
Finite Temperature ◽  
Two Dimensional ◽  
Comprehensive Investigation ◽  
Direct Band Gap ◽  
Molecular Dynamics Calculations ◽  
Direct Band

Based on a comprehensive investigation includingab initiophonon and finite-temperature molecular dynamics calculations, we find that two-dimensional tricycle-shaped arsenene (T-As) is robust and even stable under high temperature.

scholarly journals Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach

2013 ◽  
Vol 114 (2) ◽  
pp. 85-93 ◽  
Author(s):  
Ivan Rivalta ◽  
Artur Nenov ◽  
Giulio Cerullo ◽  
Shaul Mukamel ◽  
Marco Garavelli
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Two Dimensional ◽  
Ab Initio Simulations

Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study

2021 ◽  
pp. 149463
Author(s):  
Bing Lv Calculation ◽  
Xiaona Hu ◽  
Ning Wang ◽  
Jia Song ◽  
Xuefei Liu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transport Property ◽  
Thermal Transport ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Thermal Transport Property

ChemInform Abstract: High-Throughput ab initio Screening for Two-Dimensional Electride Materials.

ChemInform ◽  
2014 ◽  
Vol 45 (48) ◽  
pp. no-no
Author(s):  
Tomofumi Tada ◽  
Seiji Takemoto ◽  
Satoru Matsuishi ◽  
Hideo Hosono
Keyword(s):  
Ab Initio ◽  
High Throughput ◽  
Two Dimensional

One- and two-dimensional carbon nanostructures based on unfolded buckyballs: An ab initio investigation of their electronic properties

2017 ◽  
Vol 95 (19) ◽  
Author(s):  
Francisco Iago Lira Passos ◽  
José Gadelha da Silva Filho ◽  
Aldilene Saraiva-Souza ◽  
Antônio Gomes Souza Filho ◽  
Vincent Meunier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Carbon Nanostructures ◽  
Two Dimensional

scholarly journals Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19and Au20Clusters

2007 ◽  
Vol 111 (42) ◽  
pp. 10769-10775 ◽  
Author(s):  
Sailaja Krishnamurty ◽  
Ghazal S. Shafai ◽  
D. G. Kanhere ◽  
B. Soulé de Bas ◽  
M. J. Ford
Keyword(s):  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Behavior

scholarly journals Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

2018 ◽  
Vol 207 ◽  
pp. 233-250 ◽  
Author(s):  
Javier Segarra-Martí ◽  
Vishal K. Jaiswal ◽  
Ana Julieta Pepino ◽  
Angelo Giussani ◽  
Artur Nenov ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Ground State ◽  
Electronic Spectra ◽  
Crucial Role ◽  
Electronic Spectroscopy ◽  
Two Dimensional ◽  
Molecular Conformations ◽  
Computational Strategy

A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which allows characterising ground state conformations of flexible nucleobase aggregates that play a crucial role in nucleic acid photochemistry.

Sign in / Sign up

Export Citation Format

Share Document