Borazine in Singlet, Triplet and Quintet State: Spectroscopic Characterization and Nonlinear Optical Properties Using <I>Ab Initio</I> and Density Functional Theory Method

Optical Properties ◽

Ab Initio ◽

Density Functional ◽

Nonlinear Optical ◽

Spectroscopic Characterization ◽

Theory Method ◽

Functional Theory ◽

Quintet State

Hyperpolarizabilities of 1,3,5-Triamino-2,4,6-Trinitrobenzene Using Ab Initio and Density Functional Theory Method

Quantum Matter ◽

10.1166/qm.2016.1336 ◽

2016 ◽

Vol 5 (4) ◽

pp. 492-499

Author(s):

Vinayak Deshmukh ◽

Bhagwat Kharat ◽

Ajay Chaudhari

Keyword(s):

Ab Initio ◽

Density Functional ◽

Theory Method ◽

Functional Theory

Spectroscopic characterization of cysteine and methionine using density functional theory method

Astrophysics and Space Science ◽

10.1007/s10509-015-2284-9 ◽

2015 ◽

Vol 357 (1) ◽

Cited By ~ 2

Author(s):

Mahadevappa Naganathappa ◽

Ajay Chaudhari

Keyword(s):

Density Functional ◽

Spectroscopic Characterization ◽

Theory Method ◽

Functional Theory

Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-018-1258-5 ◽

2018 ◽

Vol 92 (12) ◽

pp. 1613-1621 ◽

Cited By ~ 1

Author(s):

Ç Arıoğlu ◽

Ö Tamer ◽

D Avcı ◽

Y Atalay

Keyword(s):

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Spectroscopic Characterization ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory

Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2013.09.026 ◽

2013 ◽

Vol 207 ◽

pp. 140-146 ◽

Cited By ~ 1

Author(s):

Borhan Arghavani Nia ◽

Matin Sedighi ◽

Masoud Shahrokhi ◽

Rostam Moradian

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Cubic Phases

First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method

Acta Physica Polonica A ◽

10.12693/aphyspola.127.748 ◽

2015 ◽

Vol 127 (3) ◽

pp. 748-752 ◽

Cited By ~ 4

Author(s):

Rubarani P. Gangadharan ◽

S. Sampath Krishnan

Keyword(s):

Density Functional ◽

Theory Method ◽

Functional Theory ◽

Fukui Functions ◽

First Order

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n = 1–3)

Journal of Computational Chemistry ◽

10.1002/jcc.25371 ◽

2018 ◽

Vol 40 (9) ◽

pp. 971-979 ◽

Cited By ~ 6

Author(s):

Yan Ying Liang ◽

Bo Li ◽

Xuan Xu ◽

Feng Long Gu ◽

Chaoyuan Zhu

Keyword(s):

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Excess Electron ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Compounds

Theoretical Study of Stability, Tautomerism, Equilibrium Constants (pKT) of 2-Thiouracil in Gas Phase and Different Solvents (Water and Acetonitrile) by the Density Functional Theory Method

American Chemical Science Journal ◽

10.9734/acsj/2013/2905 ◽

2013 ◽

Vol 3 (2) ◽

pp. 137-150 ◽

Cited By ~ 8

Author(s):

N. Babu

Keyword(s):

Gas Phase ◽

Density Functional ◽

Theoretical Study ◽

Equilibrium Constants ◽

Theory Method ◽

Functional Theory ◽

The Density Functional Theory

Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch14 ◽

2011 ◽

pp. 475-491

Author(s):

Hideo Sekino ◽

Akihide Miyazaki ◽

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application totrans-Penta-2,4-dieniminium Cation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00217 ◽

2018 ◽

Vol 14 (9) ◽

pp. 4499-4512 ◽

Cited By ~ 17

Author(s):

Michael Filatov ◽

Seung Kyu Min ◽

Kwang S. Kim

Keyword(s):

Density Functional ◽

Theory Method ◽

Nonadiabatic Dynamics ◽

Functional Theory ◽

Classical Formalism

Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.6125 ◽

2020 ◽

Author(s):

Davut Avcı ◽

Yalda Saeedi ◽

Adil Başoğlu ◽

Necmi Dege ◽

Sümeyye Altürk ◽

...

Keyword(s):

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Optical Material ◽

Material Synthesis ◽

Functional Theory ◽

Linear And Nonlinear ◽

Spectral Characterizations