Abhishek Kumar

发表

Spectral (FT-IR, NMR) Analyses, Molecular Structures, and Chemical Bonding of Two Hexahydroacridine-1,8(2H,5H)-dione Derivatives: A Comparative Quantum Chemical Study

A. K. Srivastava, N. Misra, G. Brahmachari, 2017 .

Functionalization of benzene by superhalogens

A. K. Srivastava, N. Misra, Abhishek Kumar, 2017 .

Superhalogens as building blocks of a new series of superacids

A. K. Srivastava, N. Misra, Abhishek Kumar, 2017 .

In-silico investigation of silicon-doped 2D-activated carbon sheet

N. Misra, Abhishek Kumar, Ratnesh Kumar, 2022, Pramana.

In Silico Investigations on the Potential Inhibitors for COVID-19 Protease

A. K. Srivastava, N. Misra, Abhishek Kumar, 2020, 2003.10642.

Ab initio investigations on the interaction of CO2 and non-metallic superalkalis: structure, stability and electronic properties

A. K. Srivastava, N. Misra, Abhishek Kumar, 2020 .

Spectroscopic analyses, intra-molecular interaction, chemical reactivity and molecular docking of imerubrine into bradykinin receptor

A. K. Srivastava, N. Misra, Abhishek Kumar, 2016, Medicinal Chemistry Research.

The role of herbal plants in the inhibition of SARS-CoV-2 main protease: A computational approach

A. K. Srivastava, N. Misra, Abhishek Kumar, 2022, Journal of the Indian Chemical Society.

On the Inhibition of COVID-19 Protease by Indian Herbal Plants: An In Silico Investigation

A. K. Srivastava, N. Misra, Abhishek Kumar, 2020, 2004.03411.

Naphthalene‐Coupled Pyridinium Urea Salt in Fluorometric Sensing of Iodide

Subhasis Ghosh, N. Misra, K. Ghosh, 2021, ChemistrySelect.

Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, 1H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme

A. K. Srivastava, N. Misra, Rajnikant, 2015 .

Electronic structures and properties of small ( BCN ) x ( x = 1 – 5 ) clusters and ( BCN ) 12 nanotube

A. K. Srivastava, N. Misra, J. Tripathi, 2021 .

Application of superhalogens in the design of organic superconductors

A. K. Srivastava, N. Misra, Abhishek Kumar, 2017, 1707.09606.

Electronic structures and properties of small $$(\hbox {BCN})_{x}$$ (x =1–5) clusters and $$(\hbox {BCN})_{12}$$ nanotube

A. K. Srivastava, N. Misra, J. Tripathi, 2021, Pramana.

Superalkali@C 60 -superhalogen: Structure and nonlinear optical properties of a new class of endofullerene complexes

A. K. Srivastava, N. Misra, Abhishek Kumar, 2017 .

A path to design stronger superacids by using superhalogens

A. K. Srivastava, N. Misra, Abhishek Kumar, 2017 .

Diethyl (2-Amino-3-Cyano-4H-Chromen-4-yl)Phosphonate and Its Halogenated Derivatives as Effective Drug: A Theoretical and an Experimental Spectroscopic Study

N. Misra, K. Yadav, G. Brahmachari, 2020, Polycyclic Aromatic Compounds.

Spectroscopic and Structural Investigations on Novel 6-Amino-3-Phenyl-4-(Pyridin-4-yl)-2,4-Dihydropyrano[2,3-c] Pyrazole-5-Carbonitrile by FT-IR, NMR, Docking, and DFT Methods

A. K. Srivastava, N. Misra, G. Brahmachari, 2020, Polycyclic Aromatic Compounds.

Synthesis, spectroscopic characterization and crystallographic behavior of a biologically relevant novel indole-fused heterocyclic compound — Experimental and theoretical (DFT) studies

A. K. Srivastava, N. Misra, Rajnikant, 2016 .

Molecular structure, spectroscopic (IR, Raman, NMR, UV–vis) and molecular docking studies of an anticancer drug: isoDC81

Abhishek Kumar, G. Tiwari, Dipendra Sharma, 2021 .

In Silico Investigation of Electronic Structure, Binding Patterns and Molecular Docking of Nevirapine: An anti-HIV Type-1 Drug

Abhishek Kumar, G. Tiwari, Dipendra Sharma, 2020, Polycyclic Aromatic Compounds.

Structure, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study on 3,3'-((4-(trifluoromethyl)phenyl)methylene)bis(2-hydroxynaphthalene-1,4-dione), a promising anticancerous bis-lawsone derivative

N. Misra, K. Yadav, G. Brahmachari, 2018 .

Synthesis, spectral (FT-IR, UV-visible, NMR) features, biological activity prediction and theoretical studies of 4-Amino-3-(4-hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and its tautomer

A. K. Srivastava, N. Misra, Abhishek Kumar, 2016 .

Experimental and quantum chemical studies on poriferasterol – A natural phytosterol isolated from Cassia sophera Linn. (Caesalpiniaceae)

A. K. Srivastava, N. Misra, A. Mondal, 2017 .

3,5,7-Trimethoxyphenanthrene-1,4-dione: a new biologically relevant natural phenanthrenequinone derivative from Dioscorea prazeri and studies on its single X-ray crystallographic behavior, molecular docking and other physico-chemical properties

A. K. Srivastava, N. Misra, G. Brahmachari, 2016 .

Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

A. K. Srivastava, N. Misra, A. Mondal, 2015 .

Structural confirmation, single X-ray crystallographic behavior, molecular docking and other physico-chemical properties of gerberinol, a natural dimethyl dicoumarol from Gerbera lanuginosa Benth. (Compositae)

N. Misra, G. Brahmachari, Abhishek Kumar, 2017 .

Evolution of Anisotropy, First Order Hyperpolarizability and Electronic Parameters in p-Alkyl-p’-Cynobiphenyl Series of Liquid Crystals: Odd-Even Effect Revisited

A. K. Srivastava, N. Misra, Abhishek Kumar, 2019, Molecular Crystals and Liquid Crystals.

Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of N-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods

Abhishek Kumar, Apoorva Dwivedi, A. Dwivedi, 2019, Polycyclic Aromatic Compounds.

Ab-initio and molecular dynamics simulation of a discotic liquid crystal in ionic solution

Abhishek Kumar, S. N. Tiwari, Dipendra Sharma, 2022, Molecular Simulation.

Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor

A. K. Srivastava, N. Misra, Abhishek Kumar, 2016 .

Structure and properties of Li@C 60 -PF 6 endofullerene complex

A. K. Srivastava, N. Misra, Abhishek Kumar, 2016 .

Quantum chemical and molecular docking studies on two potential hepatitis C virus inhibitors

A. K. Srivastava, Abhishek Kumar, G. Tiwari, 2019, Main Group Chemistry.

FT-IR, UV–visible, and NMR Spectral Analyses, Molecular Structure, and Properties of Nevadensin Revealed by Density Functional Theory and Molecular Docking

A. K. Srivastava, N. Misra, A. Mondal, 2020 .

Molecular Structures, Vibrational Spectra, Electronic Properties, and Molecular Docking of Two Pyrazoline Derivatives Containing 1-Carboxamide and 1-Carbothioamide: A Comparative Study

A. K. Srivastava, N. Misra, Abhishek Kumar, 2017 .

Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline

A. K. Srivastava, N. Misra, Abhishek Kumar, 2016 .

DFT Studies on AlSe Nano Clusters

A. K. Srivastava, N. Misra, D. V. Shukla, 2018 .

Structural and electronic properties of 2D-activated carbon sheet

A. K. Srivastava, N. Misra, M. Verma, 2020, Carbon Letters.

Interaction of C24 with L-dopa, a biologically active molecule

N. Misra, Abhishek Kumar, Ratnesh Kumar, 2020 .

Extensive Modelling and Quantum Chemical Study of Sterol C-22 Desaturase Mechanism: A Commercially Important Cytochrome P450 Family

B. Naveen, Abhishek Kumar, P. Akshai, 2021, Catalysis Today.

Spectroscopic (FTIR, UV-Vis and NMR), theoretical investigation and molecular docking of substituted 1,8-dioxodecahydroacridine derivatives

N. Misra, S. Begam, Abhishek Kumar, 2020 .