First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones

S Muhammad, AG Al-Sehemi, Z Su, H Xu, A Irfan… - Journal of Molecular …, 2017 - Elsevier
Using first-principle methods, several key electronic, optical and nonlinear optical properties
are calculated for two recently synthesized chalcone derivatives ie (2E)-3-(4-methylphenyl) …

Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach

S Muhammad, S Kumar, J Koh… - Molecular …, 2018 - Taylor & Francis
In the present investigation, we employ a dual approach consisting of experimental and
computational techniques to synthesise and characterise the Schiff-base including the …

Beryllium-cyclobutadiene multidecker inverse sandwiches: electronic structure and second-hyperpolarizability

K Hatua, PK Nandi - The Journal of Physical Chemistry A, 2013 - ACS Publications
Beryllium forms stable sandwich and inverse sandwich complexes with the cyclobutadiene
molecule. Two types of multidecker complexes are designed. Multidecker inverse …

Synthesis, characterizations, crystal structures, and theoretical studies of copper (II) and nickel (II) coordination complexes

B Mohan, M Choudhary, S Muhammad… - Journal of …, 2020 - Taylor & Francis
In the present study, we report synthesis, characterization, structural and theoretical studies
of two copper (II) complexes,[Cu (py) 2 (L1) 2](1) and [Cu (phen)(Ac) 2-Cu2 (Ac) 4] n (2), and …

A dual approach to study the synthesis, crystal structure and nonlinear optical properties of binuclear Pd (II) complex of 3-methyl-5-(trifluoromethyl) pyrazole and its …

S Muhammad, S Hussain, X Chen, AG Al-Sehemi… - Inorganica Chimica …, 2019 - Elsevier
The transition metal complexes are playing the crucial role in advancement of modern
chemical science. In the present study, we synthesized the Pd (II) complex [Pd 2 (C 5 H 5 F 3 …

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

A Srivastava, MS Khan - Materials Research Express, 2020 - iopscience.iop.org
The modelling and geometry optimisation of metal-organic complexes of dibenzothiophene
have been done to analyse their electronic, optoelectronic, and thermodynamic properties in …

A comparative analysis of the optical and nonlinear optical properties of cross-shaped chromophores: Quantum chemical approach

S Muhammad, AR Chaudhry, AG Al-Sehemi - Optik, 2017 - Elsevier
Using the first principles calculations, optical and nonlinear optical (NLO) properties are
calculated for three crossed shaped chromophores having alike benzoic acid π-conjugated …

Double coned inverse sandwich complexes [M-(η4-C4H4)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability

K Hatua, PK Nandi - Journal of molecular modeling, 2014 - Springer
Double coned inverse sandwich complexes of Gr-IA and Gr-IIA metals have been
considered for the theoretical study of electronic structure and second hyperpolarizability by …

NLO response of derivatives of benzene, stilbene and diphenylacetylene: MP2 and DFT calculations

AM Elhorri, M Zouaoui-Rabah - Chinese journal of chemical engineering, 2017 - Elsevier
MP2 method and different functionals such as M06-HF, M06-2X, CAM-B3LYP, PBE0, B3LYP
and M06L incorporating different XC amounts were used to calculate the static first …

Substituent effects at nitrogen/phosphorus atoms of dialkaline earth metal complexes: Excess electron and large second‐hyperpolarizability

P Banerjee, K Hatua, A Mondal… - International Journal of …, 2019 - Wiley Online Library
A number of imido‐, amido‐, and phosphido‐bridged dialkaline earth metal (M= Be, Mg, and
Ca) complexes and their alkali metal (Li and Na) derivatives have been considered to study …