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Vikas Vikas

Panjab UniversityIN
ORCID0000-0002-3901-5205
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Citations
1,422

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Publications
66

About

Professor Quantum Chemistry Group Department of Chemistry and Centre of Advanced Studies in Chemistry Panjab University Chandigarh-160014 INDIA

Research areas

  • Chemistry
  • Physics
  • Materials science
  • Organic chemistry
  • Quantum mechanics

Publications (66)

Sorted by most cited.

  1. Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna

    Journal of Molecular Graphics and Modelling1970journal article

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    43 cites

  2. Does electron-correlation has any role in the quantitative structure-activity relationships?

    1970journal article

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    33 cites

  3. Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100

    1970journal article

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    32 cites

  4. Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum-mechanical descriptors

    1970journal article

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    23 cites

  5. Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log S<inf>W</inf>, log K<inf>OA</inf>, and log K<inf>OW</inf> with electron-correlation

    Journal of Hazardous Materials1970journal article

    View DOI
    23 cites

  6. Single-descriptor based quantum-chemical QSPRs for physico-chemical properties of polychlorinated-dibenzo-p-dioxins and -dibenzo-furans (PCDD/Fs): Exploring the role of electron-correlation

    1970journal article

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    20 cites

  7. Role of exchange and correlation in the real external prediction of mutagenicity: Performance of hybrid and meta-hybrid exchange-correlation functionals

    1970journal article

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    17 cites

  8. Concentration dependent adsorption of aromatic organic compounds by SWCNTs: Quantum-mechanical descriptors for nano-toxicological studies of biomolecules and agrochemicals

    Journal of Molecular Graphics and Modelling1970journal article

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    10 cites

  9. Diazenyl-hydrazone functionalized silatrane hybrids: Integrating structural precision for Al (III) sensing and anticancer activity

    Journal of Molecular Structure2026journal article

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    0 cites

  10. Synthesis and Structural Analysis of an Imine Ligand for Zn(II) Detection: In Vitro and In Silico Investigation of Antibacterial and Anticancer Potential

    Applied Organometallic Chemistry2026journal article

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    0 cites

  11. A Naphthol‐Derived Organosilane: Its Potential as a Chemosensor for the Detection of Vanadium (III), DFT Insight, Molecular Docking, and MD Simulation Study

    Applied Organometallic Chemistry2025journal article

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    0 cites

  12. Pseudoagostic Interaction Based Zirconium Sensing Using 1,2,3‐Triazole and Its Anticarcinogenic Potential Evaluation Through In Vitro and In Silico Approach

    Applied Organometallic Chemistry2025journal article

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    0 cites

  13. Chemometric Modeling of Daphnia Toxicity

    2021

    View DOI
    0 cites

  14. Gas-phase stereoinversion in proteinogenic amino acid isoleucine: its astrophysical importance

    Astrophysics and Space Science2021journal article

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    0 cites

  15. Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models

    Journal of Molecular Modeling2021journal article

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    0 cites

  16. O,O′-Dimethyl diphenyldithiophosphates of titanium(IV): synthesis, spectroscopic, DFT and biological studies

    Molecular Physics2020journal article

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    0 cites

  17. Mechanism and kinetics of astrophysically relevant gas-phase stereoinversion in glutamic acid: A computational study

    Molecular Astrophysics2020journal article

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    0 cites

  18. Externally predictive quantum-mechanical models for the adsorption of aromatic organic compounds by graphene-oxide nanomaterials

    SAR and QSAR in Environmental Research2019journal article

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    0 cites

  19. Quantum-mechanical LSERs for the concentration-dependent adsorption of aromatic organic compounds by activated carbon: Applications and comparison with carbon nanotubes

    SAR and QSAR in Environmental Research2019journal article

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    0 cites

  20. Gas-Phase Stereoinversion in Aspartic Acid: Reaction Pathways, Computational Spectroscopic Analysis, and Its Astrophysical Relevance

    ACS Omega2018journal article

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    0 cites

  21. On the mechanism of intramolecular nitrogen-atom hopping in the carbon chain of C6N radical: A Plausible 3c−4e crossover π̂ Long-Bond

    Journal of Computational Chemistry2014journal article

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    0 cites

  22. Enlightening the sensing behaviour of click-derived 1,2,3-triazole for the selective detection of zirconium(iv) and its potential ability against Kelch-Neh2 via an in silico approach

    New Journal of Chemistry1970journal article

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    0 cites

  23. 2-Aminofluorene based triazole cocktailed with organosilane as UV-visible and fluorescence sensor for the highly selective detection of Fe(iii) ion and its anti-leishmanial activity

    New Journal of Chemistry1970journal article

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    0 cites

  24. Synthesis, “turn-on” fluorescence signals towards Zn2+ and Hg2+ and monoamine oxidase A inhibitory activity using a molecular docking approach of morpholine analogue Schiff base linked organosilanes

    New Journal of Chemistry1970journal article

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    0 cites

  25. Exploring the role of quantum-mechanical descriptors in the concentration-dependent adsorption of aromatic organic compounds by multiwalled carbon nanotubes

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  26. Mechanism and Kinetics of the Gas-Phase Stereoinversion in Proteinogenic l -Threonine and Its Astrophysical Relevance

    Journal of Physical Chemistry A1970journal article

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    0 cites

  27. Conflict in the Mechanism and Kinetics of the Barrierless Reaction between SH and NO<inf>2</inf>Radicals

    Journal of Physical Chemistry A1970journal article

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    0 cites

  28. Spectroscopic, thermal, quantum chemical calculations and in vitro biological studies of titanium/zirconium(IV) complexes of mono-and disubstituted aryldithiocarbonates

    Journal of Molecular Structure1970journal article

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    0 cites

  29. Investigation of synthesized new vanadium(III) complexes of ditolyldithiophosphate ligands by spectroscopic, cyclic voltammetric, DFT, antimicrobial and cytotoxic studies

    Journal of Molecular Structure1970journal article

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    0 cites

  30. Dispersibility of carbon nanotubes in organic solvents: do we really have predictive models?

    Journal of Nanoparticle Research1970journal article

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    0 cites

  31. From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule

    Theoretical Chemistry Accounts1970journal article

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    0 cites

  32. A case of a single water molecule accelerating the atmospheric reactions of hydroxyl radical at temperatures near 200 K

    Chemical Physics Letters1970journal article

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    0 cites

  33. Chemical pathways for poly-anionic isomerisation in the metastable anions of tetra-deprotonated naphthalene: An intra-molecular inter-ring proton-transfer

    Physical Chemistry Chemical Physics1970journal article

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    0 cites

  34. Synthesis, spectroscopic, DFT and in vitro biological studies of vanadium(III) complexes of aryldithiocarbonates

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy1970journal article

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    0 cites

  35. Global reaction route mapping of water-catalysed gas phase oxidation of glyoxylic acid with hydroxyl radical

    Theoretical Chemistry Accounts1970journal article

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    0 cites

  36. Quantum-mechanical parameters for the risk assessment of multi-walled carbon-nanotubes: A study using adsorption of probe compounds and its application to biomolecules

    Environmental Pollution1970journal article

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    0 cites

  37. Evaluating the role of electron-correlation in the external prediction of the toxicity of nitrobenzenes towards Tetrahymena pyriformis

    New Journal of Chemistry1970journal article

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    0 cites

  38. Exploring the role of a single water molecule in the tropospheric reaction of glycolaldehyde with an OH radical: a mechanistic and kinetics study†

    RSC Advances1970journal article

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    0 cites

  39. Molecular anions of polydeprotonated naphthalenes: An investigation on the metastability and deprotonation energies using nuclear-charge stabilization method

    Journal of Chemical Physics1970journal article

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    0 cites

  40. Exploring the mechanism of isomerisation and water-migration in the water-complexes of amino-acid l-proline: electrostatic potential and vibrational analysis

    RSC Advances1970journal article

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    0 cites

  41. Exploring the metastability and the pathways for polyanionic isomerization in the dianions and trianions of doubly- and triply-deprotonated benzene

    Theoretical Chemistry Accounts1970journal article

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    0 cites

  42. Mechanisms for d-l interconversion in serine

    1970journal article

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    0 cites

  43. Mechanisms for the inversion of chirality: Global reaction route mapping of stereochemical pathways in a probable chiral extraterrestrial molecule, 2-aminopropionitrile

    1970journal article

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  44. Water-catalysis in the gas phase reaction of dithioformic acid with hydroxyl radical: global reaction route mapping of oxidative pathways for hydrogen abstraction

    RSC Advances1970journal article

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    0 cites

  45. Erratum: Global reaction route mapping of isomerization pathways of exotic C<inf>6</inf>H molecular species (Journal of Chemical Physics (2013) 139 (224311))

    Journal of Chemical Physics1970journal article

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    0 cites

  46. Exploring water catalysis in the reaction of thioformic acid with hydroxyl radical: A global reaction route mapping perspective

    1970journal article

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    0 cites

  47. Role of electron correlation in the polydeprotonation of benzene to form trianions

    1970journal article

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    0 cites

  48. The mechanism of tautomerisation and geometric isomerisation in thioformic acid and its water complexes: exploring chemical pathways for water migration

    Phys. Chem. Chem. Phys.1970journal article

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    0 cites

  49. Current-density functional study of the HeH<sup>+</sup>molecular ion under a strong ultrashort magnetic field

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  50. Global reaction route mapping of isomerization pathways of exotic C <inf>6</inf>H molecular species

    Journal of Chemical Physics1970journal article

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    0 cites

  51. Current-density functional study of the Neon atom in a strong ultrashort magnetic field

    1970journal article

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    0 cites

  52. Current-density functional theory study of the H<inf>2</inf>molecule evolving under a strong ultrashort magnetic field

    European Physical Journal D1970journal article

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    0 cites

  53. Attosecond quantum fluid dynamics of H<inf>2</inf> molecule in a strong time-dependent magnetic field

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  54. Effective potential energy curves of H 2 molecule evolving in a strong time-dependent magnetic field

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  55. He<inf>2</inf><sup>++</sup> molecular ion in a strong time-dependent magnetic field: A current-density functional study

    Journal of Computational Chemistry1970journal article

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    0 cites

  56. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    1970journal article

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    0 cites

  57. Vortex dynamics in the current-density of helium atom evolving in a time-dependent magnetic field: Exchange-correlation functionals of time-dependent current-density functional theory

    1970journal article

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    0 cites

  58. Associated and correlated quantum fluid dynamics in laser-induced Lonization of helium

    1970journal article

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    0 cites

  59. Effect of frictional force on urea and thiourea during an intramembrane transport: An explicit solvent Langevin dynamics simulation method

    1970journal article

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    0 cites

  60. Current-independent quantum fluid dynamics of helium atom in strong time-dependent magnetic field

    1970journal article

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    0 cites

  61. Ground-State Electronic Energies and Densities of Atomic Systems in Strong Magnetic Fields through a Time-Dependent Hydrodynamical Equation

    1970journal article

    0 cites

  62. Electron in one-dimensional symmetric and asymmetric double-well potentials under intense/superintense laser fields: A numerical study based on time-dependent Schrödinger equation

    1970journal article

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    0 cites

  63. Interaction of atoms with intense laser fields

    1970journal article

    0 cites

  64. A density functional calculation of Ar<sup>++</sup>(3s<sup>2</sup>3p<sup>3</sup>nl) satellite states

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  65. Elucidating the plant growth potential of triazole conjoined silatrane on Cajanus cajan and its in silico approach

    New Journal of Chemistry1970journal article

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    0 cites

  66. Fluorescent chalcogenyl organosilanes: a brilliant dual-action tool for Sn(ii) detection and cancer cell suppression via MAD2 inhibition

    New Journal of Chemistry1970journal article

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    0 cites