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

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

Ab Initio Simulations To Understand the Leaf-Shape Crystal Morphology of ZIF-L with Two-Dimensional Layered Network

2017 ◽  
Vol 121 (4) ◽  
pp. 2221-2227 ◽  
Author(s):  
Benyamin Motevalli ◽  
Neda Taherifar ◽  
Huanting Wang ◽  
Jefferson Zhe Liu
Keyword(s):  
Ab Initio ◽  
Crystal Morphology ◽  
Leaf Shape ◽  
Two Dimensional ◽  
Ab Initio Simulations

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

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

scholarly journals Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

2021 ◽  
Author(s):  
Shin Nakamura ◽  
Matteo Capone ◽  
Giuseppe Mattioli ◽  
Leonardo Guidoni
Keyword(s):  
Transition Metal ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Early Stage ◽  
Metal Catalysts ◽  
Transition Metal Catalysts ◽  
Electrochemical Potential ◽  
Ab Initio Simulations

Water-oxidizing metal-(hydr)oxo catalyst films can be generally deposited and activated by applying a positive electrochemical potential to suitable starting aqueous solutions. Here, we used ab initio simulations based on density...

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