Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril

Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation

(2021) Guoqing Wu et al.   JOURNAL OF MOLECULAR LIQUIDS

Experimental and Theoretical Studies of the Electrochemical Properties of Mono Azo Dyes derived from 2-Nitroso-1- Naphthol, 1-Nitroso-2-Naphthol, and C.I Disperse Yellow 56 Commercial Dye in Dye-sensitized Solar Cell

(2021) Joseph O. Odey et al.   JOURNAL OF MOLECULAR STRUCTURE

Boosting power conversion efficiency by hybrid triboelectric nanogenerator/silicon tandem solar cell toward rain energy harvesting

(2021) Leilei Zhao et al.   Nano Energy

Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids

(2021) John A. Agwupuye et al.   JOURNAL OF MOLECULAR LIQUIDS

Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

(2021) Aysha Fatima et al.   JOURNAL OF MOLECULAR LIQUIDS

Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-$$\pi$$-acceptor system

(2021) Hitler Louis et al.   JOURNAL OF MOLECULAR MODELING

New non-fullerene electron acceptors-based on quinoxaline derivatives for organic photovoltaic cells: DFT computational study

(2021) Abdelkhalk Aboulouard et al.   SYNTHETIC METALS

A Thiadiazole‐Based Conjugated Polymer with Ultradeep HOMO Level and Strong Electroluminescence Enables 18.6% Efficiency in Organic Solar Cell

(2021) Tao Zhang et al.   Advanced Energy Materials

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

(2021) Obieze C. Enudi et al.   Heliyon

Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite)

(2021) Hitler Louis et al.   SN Applied Sciences

Structural, optical and photovoltaic properties of unfused Non-Fullerene acceptors for efficient solution processable organic solar cell (Estimated PCE greater than 12.4%): A DFT approach

(2021) Umer Yaqoob et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical insight into electronic and molecular properties of halogenated (F, Cl, Br) and hetero-atom (N, O, S) doped cyclooctane

(2021) John A. Agwupuye et al.   MATERIALS CHEMISTRY AND PHYSICS

Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon

(2021) Chinyere A. Anyama et al.   ACS Omega

DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition

(2020) Fatah Chiter et al.   APPLIED SURFACE SCIENCE

Excited State Evolution of Keto‐carotenoids after Excess Energy Excitation in the UV Region

(2020) Tuhin Khan et al.   CHEMPHYSCHEM

Critical review of the molecular design progress in non-fullerene electron acceptors towards commercially viable organic solar cells

(2018) Andrew Wadsworth et al.   CHEMICAL SOCIETY REVIEWS

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

(2017) Mohamed Bourass et al.   Journal of Saudi Chemical Society

Lisinopril Dihydrate: Single-Crystal X-Ray Structure and Physicochemical Characterization of Derived Solid Forms

(2013) Milena Sorrenti et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY