Ethylene Epoxidation on Ag: Identification of the Crucial Surface Intermediate by Experimental and Theoretical Investigation of its Electronic Structure

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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Theoretical investigation of some specific features of the electronic structure and optical properties of Benzoic Acid 2-Amino-4,6-Dimethylpyrimidine (1:1) co-crystals

Optical Materials ◽

10.1016/j.optmat.2015.04.022 ◽

2015 ◽

Vol 46 ◽

pp. 216-222 ◽

Cited By ~ 4

Author(s):

A.H. Reshak

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Benzoic Acid ◽

Theoretical Investigation

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Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation

Chemical Physics Letters ◽

10.1016/0009-2614(89)85023-7 ◽

1989 ◽

Vol 164 (2-3) ◽

pp. 247-252 ◽

Cited By ~ 17

Author(s):

E. Ortí ◽

J.L. Brédas

Keyword(s):

Electronic Structure ◽

Theoretical Investigation ◽

Effective Hamiltonian ◽

Metal Free ◽

Structure Of Metal

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Comparative Theoretical Investigation of the Vertical Excitation Energies and the Electronic Structure of [MoVOCl4]-: Influence of Basis Set and Geometry

Inorganic Chemistry ◽

10.1021/ic0262942 ◽

2003 ◽

Vol 42 (13) ◽

pp. 4046-4056 ◽

Cited By ~ 28

Author(s):

Victor N. Nemykin ◽

Partha Basu

Keyword(s):

Electronic Structure ◽

Theoretical Investigation ◽

Basis Set ◽

Excitation Energies ◽

Vertical Excitation ◽

Vertical Excitation Energies

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Theoretical investigation of the electron-vibrational spectra and the electronic structure of molecules of phenylacetylene and benzonitrile in the excited electronic state B1

Theoretical and Experimental Chemistry ◽

10.1007/bf00520377 ◽

1978 ◽

Vol 13 (3) ◽

pp. 294-298

Author(s):

L. S. Kostyuchenko ◽

L. M. Sverdlov ◽

A. Yu. Slepukhin

Keyword(s):

Electronic Structure ◽

Electronic State ◽

Theoretical Investigation ◽

Vibrational Spectra ◽

Excited Electronic State ◽

Structure Of Molecules

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Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201409094 ◽

2014 ◽

Vol 8 (6) ◽

pp. 517-521 ◽

Cited By ~ 3

Author(s):

Yoshio Nishimoto ◽

Hirofumi Yoshikawa ◽

Kunio Awaga ◽

Marcus Lundberg ◽

Stephan Irle

Keyword(s):

Electronic Structure ◽

Theoretical Investigation ◽

Molecular Magnet ◽

Structure Changes ◽

Molecular And Electronic Structure

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Theoretical Investigation into Thermodynamics and Electronic Structure of an Ammonia-productive Molybdenum-centered Catalyst

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c00975 ◽

2021 ◽

Author(s):

Jiawei Xu ◽

Pu Yang ◽

Like Deng ◽

Na Shu ◽

Yunlong Shang ◽

...

Keyword(s):

Electronic Structure ◽

Theoretical Investigation

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Theoretical investigation of electronic structure and thermoelectric properties of MX2 (M=Zr, Hf; X=S, Se) van der Waals heterostructures

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.11.021 ◽

2019 ◽

Vol 126 ◽

pp. 304-309 ◽

Cited By ~ 6

Author(s):

Fawad Khan ◽

H.U. Din ◽

S.A. Khan ◽

G. Rehman ◽

M. Bilal ◽

...

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

Theoretical Investigation ◽

Van Der Waals ◽

Van Der Waals Heterostructures

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Theoretical investigation of the electronic structure of fullerenes

10.1109/stsm.1994.834987 ◽

1994 ◽

Author(s):

R. Crespo ◽

M.C. Piqueras ◽

F. Tomas

Keyword(s):

Electronic Structure ◽

Theoretical Investigation

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