A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

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Theoretical Study of Excess Electron Attachment Dynamics to the Guanine–Cytosine Base Pair: Electronic Structure Calculations and Ring–Polymer Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp4067058 ◽

2013 ◽

Vol 117 (45) ◽

pp. 11403-11410 ◽

Cited By ~ 7

Author(s):

Yuji Sugioka ◽

Takehiro Yoshikawa ◽

Toshiyuki Takayanagi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Base Pair ◽

Theoretical Study ◽

Electron Attachment ◽

Electronic Structure Calculations ◽

Ring Polymer ◽

Dynamics Simulations ◽

Structure Calculations

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Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07692d ◽

2018 ◽

Vol 20 (9) ◽

pp. 6524-6532 ◽

Cited By ~ 2

Author(s):

Meng Che ◽

Yuan-Jun Gao ◽

Yan Zhang ◽

Shu-Hua Xia ◽

Ganglong Cui

Keyword(s):

Electronic Structure ◽

Excited State ◽

Electronic Structure Calculations ◽

Nonadiabatic Dynamics ◽

Dynamics Simulations ◽

Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

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Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations

Current Opinion in Solid State and Materials Science ◽

10.1016/s1359-0286(96)80114-8 ◽

1996 ◽

Vol 1 (6) ◽

pp. 864-874 ◽

Cited By ~ 70

Author(s):

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Quantum Molecular Dynamics ◽

Scaling Methods ◽

Dynamics Simulations ◽

Structure Calculations

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Structure of Leucine Adsorbed on Polystyrene from Nonlinear Vibrational Spectroscopy Measurements, Molecular Dynamics Simulations, and Electronic Structure Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2025208 ◽

2011 ◽

Vol 115 (22) ◽

pp. 11216-11225 ◽

Cited By ~ 24

Author(s):

Shaun A. Hall ◽

Kailash C. Jena ◽

Travis G. Trudeau ◽

Dennis K. Hore

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Electronic Structure Calculations ◽

Dynamics Simulations ◽

Structure Calculations

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Electronic structure calculations and molecular dynamics simulations of hydrogen adsorption on Beryllium doped complexes

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.02.118 ◽

2017 ◽

Vol 42 (37) ◽

pp. 23708-23715 ◽

Cited By ~ 8

Author(s):

Amol Deshmukh ◽

Ravinder Konda ◽

Elby Titus ◽

Ajay Chaudhari

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Hydrogen Adsorption ◽

Electronic Structure Calculations ◽

Dynamics Simulations ◽

Structure Calculations

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One-Dimensional Intercalation Compound 2 HgS⋅SnBr2: Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(19981204)4:12<2485::aid-chem2485>3.0.co;2-l ◽

1998 ◽

Vol 4 (12) ◽

pp. 2485-2492 ◽

Cited By ~ 4

Author(s):

Eliseo Ruiz ◽

Michael C. Payne

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Intercalation Compound ◽

Electronic Structure Calculations ◽

One Dimensional ◽

Dynamics Simulations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-013-1767-2 ◽

2013 ◽

Vol 19 (6) ◽

pp. 2363-2373 ◽

Cited By ~ 4

Author(s):

Shinya Nishino ◽

Takeo Fujiwara

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Extended Hückel ◽

Parametrization Scheme ◽

Dynamics Simulations ◽

Extended Hückel Approximation ◽

Structure Calculations

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Vibrational Analysis of the Inelastic Neutron Scattering Spectrum of Tetramethylammonium Borohydride by Molecular Dynamics Simulations and Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp048479v ◽

2004 ◽

Vol 108 (51) ◽

pp. 11369-11374 ◽

Cited By ~ 5

Author(s):

Juergen Eckert ◽

Thomas D. Sewell ◽

Joel D. Kress ◽

Edward M. Kober ◽

Glenn Olah

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Inelastic Neutron Scattering ◽

Vibrational Analysis ◽

Electronic Structure Calculations ◽

Inelastic Neutron ◽

Scattering Spectrum ◽

Dynamics Simulations ◽

Structure Calculations

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Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations

RSC Advances ◽

10.1039/c6ra17827h ◽

2016 ◽

Vol 6 (88) ◽

pp. 85574-85581 ◽

Cited By ~ 3

Author(s):

Wei-Wei Guo ◽

Xiang-Yang Liu ◽

Wen-Kai Chen ◽

Ganglong Cui

Keyword(s):

Electronic Structure ◽

Excited State ◽

Proton Transfer ◽

Electronic Structure Calculations ◽

Intramolecular Proton Transfer ◽

Surface Hopping ◽

Excited State Proton Transfer ◽

Dynamics Simulations ◽

Structure Calculations ◽

Dimensional Surface

We have employed combined electronic structure calculations and “on-the-fly” fewest switches surface-hopping dynamics simulations to study the S1 excited-state intramolecular proton transfer (ESIPT) and decay dynamics of 4-(2′-hydroxyphenyl)pyridine.

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