252 related articles for article (PubMed ID: 35377023)
1. A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.
Fonseca S; Santos L; Pereira R; Modesto-Costa L; da Cunha AR; Siqueira MRS; Carvalho FAO; Andrade-Filho T; Gester R
J Mol Model; 2022 Mar; 28(4):85. PubMed ID: 35377023
[TBL] [Abstract][Full Text] [Related]
2. Biotransformation of 1-nitro-2-phenylethane [Formula: see text] 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis.
Dos Santos NSS; Fonseca S; Almeida FF; Belo E; Siqueira M; Dos Santos Niculau E; Silva S; Santos DA; Provasi PF; Andrade-Filho T; Gester R; Cunha AR
J Mol Model; 2023 Jul; 29(8):223. PubMed ID: 37402028
[TBL] [Abstract][Full Text] [Related]
3. Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study.
Pandey N; Mehata MS; Pant S; Tewari N
J Fluoresc; 2021 Nov; 31(6):1719-1729. PubMed ID: 34427839
[TBL] [Abstract][Full Text] [Related]
4. Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies.
Bessong CDRA; Abe MTO; Ntieche Z; Noudem P; Fankam Fankam JB; Ndjaka JMB
J Mol Model; 2024 Jul; 30(8):240. PubMed ID: 38954155
[TBL] [Abstract][Full Text] [Related]
5. Antimycobacterial, antimicrobial activity, experimental (FT-IR, FT-Raman, NMR, UV-Vis, DSC) and DFT (transition state, chemical reactivity, NBO, NLO) studies on pyrrole-isonicotinyl hydrazine.
Rawat P; Singh RN; Ranjan A; Ahmad S; Saxena R
Spectrochim Acta A Mol Biomol Spectrosc; 2017 May; 179():1-10. PubMed ID: 28213139
[TBL] [Abstract][Full Text] [Related]
6. Electric field effect on [Formula: see text] clusters for applications in MOSFETs and DSSCs: a DFT study.
Kashyap S; Batra K
J Mol Model; 2023 Nov; 29(12):376. PubMed ID: 37966671
[TBL] [Abstract][Full Text] [Related]
7. Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics.
Dzifack Kenfack GM; Tchangnwa Nya F; Ousmanou Bouba M; Malloum A; Conradie J
J Mol Model; 2022 Dec; 29(1):1. PubMed ID: 36469138
[TBL] [Abstract][Full Text] [Related]
8. A DFT Study on New Photovoltaic Dyes to Investigate their NLO Tuning at Near Infrared Region (NIR) as Pull-push Effect by End Capped Acceptors.
Hassan AU; Sumrra SH; Nazar MF; Güleryüz C
J Fluoresc; 2023 Jan; 33(1):239-253. PubMed ID: 36399248
[TBL] [Abstract][Full Text] [Related]
9. Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D-π-A Architecture: A DFT/TDDFT Study.
Khalid M; Zafar M; Hussain S; Asghar MA; Khera RA; Imran M; Abookleesh FL; Akram MY; Ullah A
ACS Omega; 2022 Jul; 7(27):23532-23548. PubMed ID: 35847337
[TBL] [Abstract][Full Text] [Related]
10. Exploration of Pull-Push Effect for Novel Photovoltaic Dyes with A-π-D Design: A DFT/TD-DFT Investigation.
Hassan AU; Sumrra SH
J Fluoresc; 2022 Nov; 32(6):1999-2014. PubMed ID: 35802211
[TBL] [Abstract][Full Text] [Related]
11. Nonlinear Optical Refraction and Absorption Features of Methyl Orange Dye in Polar Solvents.
Arunsankar NS; Devanesan S; AlSalhi MS; Vimalan M; Jeyaram S
J Fluoresc; 2024 Mar; ():. PubMed ID: 38460094
[TBL] [Abstract][Full Text] [Related]
12. DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.
Ahmed M; Malhotra SS; Yadav O; Monika ; Saini C; Sharma N; Gupta MK; Mohapatra RK; Ansari A
J Mol Model; 2024 Apr; 30(5):122. PubMed ID: 38570356
[TBL] [Abstract][Full Text] [Related]
13. Molecular structure and vibrational and chemical shift assignments of 3'-chloro-4-dimethylamino azobenzene by DFT calculations.
Toy M; Tanak H
Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan; 152():530-6. PubMed ID: 25468435
[TBL] [Abstract][Full Text] [Related]
14. A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties.
Haq S; Khalid M; Hussain A; Haroon M; Alshehri SM
Sci Rep; 2024 Jun; 14(1):13971. PubMed ID: 38886473
[TBL] [Abstract][Full Text] [Related]
15. Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid.
Husain S; Pandey N; Fatma N; Pant S; Mehata MS
J Fluoresc; 2024 Jul; ():. PubMed ID: 38954083
[TBL] [Abstract][Full Text] [Related]
16. Structural and Electronic (Absorption and Fluorescence) Properties of a Stable Triplet Diphenylcarbene: A DFT Study.
Hassan AU; Mohyuddin A; Nadeem S; Güleryüz C; Hassan SU; Javed M; Muhsan MS
J Fluoresc; 2022 Sep; 32(5):1629-1638. PubMed ID: 35596854
[TBL] [Abstract][Full Text] [Related]
17. Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-[Formula: see text]-acceptor system.
Louis H; Ifediora LP; Enudi OC; Unimuke TO; Asogwa FC; Moshood YL
J Mol Model; 2021 Sep; 27(10):284. PubMed ID: 34515856
[TBL] [Abstract][Full Text] [Related]
18. Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study.
Waddar B; Gandi S; Parne SR; Chari VR; Prasanth GR
J Mol Model; 2024 Apr; 30(5):118. PubMed ID: 38561544
[TBL] [Abstract][Full Text] [Related]
19. Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach.
Singh RN; Kumar A; Tiwari RK; Rawat P; Baboo V; Verma D
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 92():295-304. PubMed ID: 22446779
[TBL] [Abstract][Full Text] [Related]
20. Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study.
Kumar R; Yadav SK; Seth R; Singh A
J Mol Model; 2022 Dec; 29(1):5. PubMed ID: 36481956
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
