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

scholarly journals On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

2018 ◽  
Vol 149 (24) ◽  
pp. 244115 ◽  
Author(s):  
Tomislav Begušić ◽  
Julien Roulet ◽  
Jiří Vaníček
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Time Resolved

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

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

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
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