All Stories

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

    Article • January 2020, American Institute of Physics

    Professor Neeraj Misra

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

    Article • Polycyclic Aromatic Compounds, May 2018, Taylor & Francis

    Professor Goutam Brahmachari, Professor Neeraj Misra, Professor Dr. Goutam Brahmachari

  3. Density functional study on the evolution of superhalogen properties in VOn (n = 1–5) species

    Article • Main Group Chemistry, June 2017, IOS Press

    Professor Neeraj Misra

  4. LIB

    Article • Polyhedron, October 2016, Elsevier

    Professor Neeraj Misra

  5. Can boron nitride analog of carbon nanoneedle exist?

    Article • Main Group Chemistry, September 2016, IOS Press

    Professor Neeraj Misra

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

    Article • Journal of Molecular Structure, August 2016, Elsevier

    Professor Neeraj Misra, Professor Goutam Brahmachari, Dr. Bubun Banerjee, Professor Rajni Kant

  7. Superhalogens as building blocks of complex hydrides for hydrogen storage

    Article • Electrochemistry Communications, July 2016, Elsevier

    Professor Neeraj Misra

  8. Prediction of superalkali@C60 endofullerenes, their enhanced stability and interesting properties

    Article • Chemical Physics Letters, July 2016, Elsevier

    Professor Neeraj Misra

  9. Encapsulation of lawrencium into C60 fullerene: Lr@C60 versus Li@C60

    Article • Materials Chemistry and Physics, July 2016, Elsevier

    Professor Neeraj Misra

  10. The aromaticity and electronic properties of monosubstituted benzene, borazine and diazadiborine rings: an ab initio MP2 study

    Article • Theoretical Chemistry Accounts, June 2016, Springer Science + Business Media

    Professor Neeraj Misra

  11. Structure and properties of Li@C60–PF6 endofullerene complex

    Article • Physica E Low-dimensional Systems and Nanostructures, June 2016, Elsevier

    Professor Neeraj Misra

  12. Hydrogenated superalkalis and their possible applications

    Article • Journal of Molecular Modeling, May 2016, Springer Science + Business Media

    Professor Neeraj Misra

  13. M2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics

    Article • Molecular Simulation, April 2016, Taylor & Francis

    Professor Neeraj Misra

  14. BO2-functionalized B3N3C54Heterofullerene as a Possible Candidate for Molecular Spintronics and Nonlinear Optics

    Article • Materials Research Express, April 2016, Institute of Physics Publishing

    Professor Neeraj Misra

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

    Article • Cogent Chemistry, March 2016, Taylor & Francis

    Professor Neeraj Misra

  16. OLi3O− anion: Designing the strongest base to date using OLi3 superalkali

    Article • Chemical Physics Letters, March 2016, Elsevier

    Professor Neeraj Misra

  17. 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

    Article • Journal of Molecular Structure, March 2016, Elsevier

    Professor Neeraj Misra

  18. Stability versus aromaticity in mono-hydroxylated borazine, 1,2-azaborine and 1,3,2,4-diazadiborine

    Article • Molecular Physics, February 2016, Taylor & Francis

    Professor Neeraj Misra

  19. Structure, energetics, spectral and electronic properties of B3N3C54 heterofullerene

    Article • Journal of Nanostructure in Chemistry, January 2016, Springer Science + Business Media

    Professor Neeraj Misra

  20. Structures and basicity of Li N OH (N  = 1 − 5) species

    Article • International Journal of Quantum Chemistry, January 2016, Wiley

    Professor Neeraj Misra

  21. 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

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Professor Goutam Brahmachari, Professor Neeraj Misra

  22. ChemInform Abstract: Gold Oxyfluorides, Au(OF)n(n = 1-6): Novel Superhalogens with Oxyfluoride Ligands.

    Article • ChemInform, January 2016, Wiley

    Professor Neeraj Misra

  23. Remarkable NLO responses of hyperalkalized species: the size effect and atomic number dependence

    Article • New Journal of Chemistry, January 2016, Royal Society of Chemistry

    Professor Neeraj Misra

  24. Superbases and superacids form supersalts

    Article • Chemical Physics Letters, January 2016, Elsevier

    Professor Neeraj Misra

  25. Hydrogenated superhalogens behave as superacids

    Article • Polyhedron, December 2015, Elsevier

    Professor Neeraj Misra

  26. An investigation on structural, vibrational and nonlinear optical behavior of 4b,9b-dihydroxy-7,8-dihydro-4bH-Indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study

    Article • Journal of Chemical Sciences, December 2015, Springer Science + Business Media

    Professor Neeraj Misra

  27. Nonlinear optical behavior of Li n F (n = 2–5) superalkali clusters

    Article • Journal of Molecular Modeling, November 2015, Springer Science + Business Media

    Professor Neeraj Misra

  28. Heterocyclic C2B2N2H6 versus homocyclic C6H6

    Article • Main Group Chemistry, October 2015, IOS Press

    Professor Neeraj Misra

  29. Quantum chemical investigation on structures and energetics of Tungsten Fluoride (WF $_{\boldsymbol {n}}^{~\boldsymbol {q}}$ ) species (q = 0, ±1; n < 6)

    Article • Journal of Chemical Sciences, October 2015, Springer Science + Business Media

    Professor Neeraj Misra

  30. Ab initio prediction of novel alkalides FLi2–M–Li2F (M=Li, Na and K)

    Article • Chemical Physics Letters, October 2015, Elsevier

    Professor Neeraj Misra

  31. 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

    Article • Journal of Molecular Structure, September 2015, Elsevier

    Professor Dr. Goutam Brahmachari, Professor Goutam Brahmachari, Professor Neeraj Misra

  32. Structural, Electronic Properties, Hydrogen Bonding Analyses, and Biological Activity of Two Multiple Myeloma Drugs: Lenalidomide and Pomalidomide

    Article • Polycyclic Aromatic Compounds, August 2015, Taylor & Francis

    Professor Neeraj Misra

  33. Superhalogen properties of CoO n (n ≥ 3) species revealed by density functional theory

    Article • Theoretical Chemistry Accounts, July 2015, Springer Science + Business Media

    Professor Neeraj Misra

  34. Tuning the oxidation states of Au and exploring new superhalogen anions, AuOxFy− (x, y=1–4; x+y=2–5)

    Article • Chemical Physics Letters, June 2015, Elsevier

    Professor Neeraj Misra

  35. Structures, stability, and electronic properties of novel superalkali-halogen clusters

    Article • Journal of Molecular Modeling, May 2015, Springer Science + Business Media

    Professor Neeraj Misra

  36. Ab initioinvestigations on planar (MgO)nclusters (n = 1–5) and their hydrogen adsorption behaviour

    Article • Molecular Simulation, May 2015, Taylor & Francis

    Professor Neeraj Misra

  37. The boron–carbon–nitrogen heterocyclic rings

    Article • Chemical Physics Letters, April 2015, Elsevier

    Professor Neeraj Misra

  38. Superhalogen properties of ReFn (n≥6) species

    Article • Chemical Physics Letters, March 2015, Elsevier

    Professor Neeraj Misra

  39. FT-IR spectroscopy, intra-molecular C−H⋯O interactions, HOMO, LUMO, MESP analysis and biological activity of two natural products, triclisine and rufescine: DFT and QTAIM approaches

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2015, Elsevier

    Professor Neeraj Misra

  40. Introducing “carborazine” as a novel heterocyclic aromatic species

    Article • New Journal of Chemistry, January 2015, Royal Society of Chemistry

    Professor Neeraj Misra

  41. Superalkali-hydroxides as strong bases and superbases

    Article • New Journal of Chemistry, January 2015, Royal Society of Chemistry

    Professor Neeraj Misra

  42. Ab initio investigations on the gas phase basicity and nonlinear optical properties of FLinOH species (n = 2–5)

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Neeraj Misra

  43. 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 e...

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Goutam Brahmachari, Professor Dr. Goutam Brahmachari, Professor Neeraj Misra, Professor Rajni Kant

  44. Gold oxyfluorides, Au(OF)n (n = 1–6): novel superhalogens with oxyfluoride ligands

    Article • New Journal of Chemistry, January 2015, Royal Society of Chemistry

    Professor Neeraj Misra

  45. Ab initioinvestigations on lithium–superhalogen (Li–X) complexes (X = LiF2, BeF3, BF4and PF6): competition between s-block and p-block anions

    Article • Molecular Physics, November 2014, Taylor & Francis

    Professor Neeraj Misra

  46. Can Li2F2cluster be formed by LiF2/Li2F–Li/F interactions? Anab initioinvestigation

    Article • Molecular Simulation, November 2014, Taylor & Francis

    Professor Neeraj Misra

  47. Structures, stabilities, electronic and magnetic properties of small RhxMny (x+y=2–4) clusters

    Article • Computational and Theoretical Chemistry, November 2014, Elsevier

    Professor Neeraj Misra

  48. First principle investigations on the superhalogen behaviour of RuOn (n = 1–5) species

    Article • The European Physical Journal D, October 2014, Springer Science + Business Media

    Professor Neeraj Misra

  49. Structural, Vibrational and Electronic properties of cis and trans conformers of 4-hydroxy-l-proline: A density functional approach

    Article • The Journal of Atomic and Molecular Sciences, October 2014, Global Science Press

    Professor Neeraj Misra

  50. Novel planar chain like Li7F7 and Li9F9 nanostructures

    Article • Chemical Physics Letters, September 2014, Elsevier

    Professor Neeraj Misra

  51. Unusual properties of novel Li3F3ring: (LiF2–Li2F) superatomic cluster or lithium fluoride trimer, (LiF)3?

    Article • RSC Advances, August 2014, Royal Society of Chemistry

    Professor Neeraj Misra

  52. ChemInform Abstract: Novel Li3X3Supersalts (X: F, Cl, Br and I) and Their Alkalide Characteristics.

    Article • ChemInform, August 2014, Wiley

    Professor Neeraj Misra

  53. Theoretical study of small niobium sulphide clusters, NbnSm (n, m=1, 2)

    Article • The Journal of Atomic and Molecular Sciences, August 2014, Global Science Press

    Professor Neeraj Misra

  54. Fluorinated ferromagnetic metal clusters and their superhalogen behaviour

    Article • Molecular Physics, July 2014, Taylor & Francis

    Professor Neeraj Misra

  55. Structures, stabilities and electronic properties of manganese oxyfluoride (MnOxFy) species (x+y= 1–4;x,y= 0–4)

    Article • Molecular Physics, June 2014, Taylor & Francis

    Professor Neeraj Misra

  56. Novel (Li2X)+(LiX2)−supersalts (X = F, Cl) with aromaticity: a journey towards the design of a new class of salts

    Article • Molecular Physics, March 2014, Taylor & Francis

    Professor Neeraj Misra

  57. A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

    Article • Canadian Journal of Chemistry, March 2014, Canadian Science Publishing

    Professor Neeraj Misra

  58. Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n=1–7) species

    Article • Journal of Fluorine Chemistry, February 2014, Elsevier

    Professor Neeraj Misra

  59. Superhalogen properties of ReOn(n= 1–5) species and their interactions with an alkali metal: anab initiostudy

    Article • Molecular Physics, January 2014, Taylor & Francis

    Professor Neeraj Misra

  60. Novel Li3X3 supersalts (X = F, Cl, Br & I) and their alkalide characteristics

    Article • New Journal of Chemistry, January 2014, Royal Society of Chemistry

    Professor Neeraj Misra

  61. Uniform versus Nonuniform Scaling of Normal Modes Predicted byAb InitioCalculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

    Article • International Journal of Spectroscopy, January 2014, Hindawi Publishing Corporation

    Professor Neeraj Misra

  62. Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

    Article • Journal of Theoretical Chemistry, January 2014, Hindawi Publishing Corporation

    Professor Neeraj Misra

  63. Ab initio investigations on the stabilities of AuO n q − (q  = 0 to 3; n  = 1 to 4) species: Superhalogen behavior of AuOn (n  ≥ 2) and their i...

    Article • International Journal of Quantum Chemistry, December 2013, Wiley

    Professor Neeraj Misra

  64. Unusual bonding and electron affinity of nickel group transition metal oxide clusters

    Article • Molecular Physics, October 2013, Taylor & Francis

    Professor Neeraj Misra

  65. Theoretical investigations on the superhalogen properties and interaction of PdO n (n  = 1-5) species

    Article • International Journal of Quantum Chemistry, October 2013, Wiley

    Professor Neeraj Misra

  66. AB INITIO STUDY OF DIFFERENT PROBABLE STRUCTURES OF GROUP III ANTIMONIDES

    Article • Journal of Theoretical and Computational Chemistry, September 2013, World Scientific Pub Co Pte Lt

    Professor Neeraj Misra

  67. Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4-Aminophenyl)-3-(3,4-dimethoxyphenyl)-prop-2-en-1-one

    Article • Materials Chemistry and Physics, August 2013, Elsevier

    Professor Neeraj Misra

  68. Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione

    Article • Journal of Spectroscopy, January 2013, Hindawi Publishing Corporation

    Professor Neeraj Misra

  69. Theoretical study of transition metal oxide clusters (TMnOm) [(TM- Pd, Rh, Ru) and (n, m =1, 2)]

    Article • The Journal of Atomic and Molecular Sciences, November 2012, Global Science Press

    Professor Neeraj Misra

  70. Structural, vibrational and electronic properties of small group IV oxide clusters in lower and higher spin state: a DFT study

    Article • The Journal of Atomic and Molecular Sciences, August 2012, Global Science Press

    Professor Neeraj Misra

  71. Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method

    Article • Spectroscopy An International Journal, January 2012, Hindawi Publishing Corporation

    Professor Neeraj Misra

  72. Density functional theory study on the molecular structure of loganin

    Article • Spectroscopy An International Journal, January 2011, Hindawi Publishing Corporation

    Professor Neeraj Misra

  73. Vibrational analysis and electronic properties of 2-Decenoic acid and its derivative by first principles

    Article • Spectroscopy An International Journal, January 2011, Hindawi Publishing Corporation

    Professor Neeraj Misra

  74. Intramolecular charge transfer and hydrogen bonding interactions of nonlinear optical material N-benzoyl glycine: Vibrational spectral study

    Article • Vibrational Spectroscopy, September 2010, Elsevier

    Professor Neeraj Misra

  75. Vibrational analysis of boldine hydrochloride using QM/MM approach

    Article • Spectroscopy An International Journal, January 2010, Hindawi Publishing Corporation

    Professor Neeraj Misra

  76. Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations

    Article • Journal of Molecular Structure THEOCHEM, January 2010, Elsevier

    Professor Neeraj Misra

  77. VIBRATIONAL DYNAMICS AND POTENTIAL ENERGY DISTRIBUTION OF TWO WELL-KNOWN NEUROTRANSMITTER RECEPTORS: TYRAMINE AND DOPAMINE HYDROCHLORIDE

    Article • Journal of Theoretical and Computational Chemistry, June 2009, World Scientific Pub Co Pte Lt

    Professor Neeraj Misra

  78. Vibrational Dynamics of the Diterpene-Neoandrographolide

    Article • E-Journal of Chemistry, January 2009, Hindawi Publishing Corporation

    Professor Neeraj Misra

  79. Molecular Structure, Vibrational Spectra and Potential Energy Distribution of Colchicine Using ab Initio and Density Functional Theory

    Article • Journal of Computer Chemistry Japan, January 2009, Society of Computer Chemistry Japan

    Professor Neeraj Misra

  80. Vibrational and Quantum Chemical Study of Triphenylantimony(V)-o-salicylate

    Article • E-Journal of Chemistry, January 2008, Hindawi Publishing Corporation

    Professor Neeraj Misra

  81. Computational note on vibrational spectra of Tyramine hydrochloride: DFT study

    Article • Journal of Molecular Structure THEOCHEM, December 2007, Elsevier

    Professor Neeraj Misra

  82. Molecular structure and vibrational spectra of 2-formyl benzonitrile by density functional theory and ab initio Hartree–Fock calculations

    Article • Journal of Molecular Structure THEOCHEM, November 2007, Elsevier

    Professor Neeraj Misra

  83. Normal coordinate analysis and quantum chemical study of tris(p-fluorophenyl)antimony di(N-phenylglycinate) [(p-FC6H4)3Sb(O2CCH2NHC6H5)2]

    Article • Pramana, October 2007, Springer Science + Business Media

    Professor Neeraj Misra

  84. Vibrational dynamics of the organometallic compound triarylorganoantimony (V) SbPh3[O2CC(OH)Ph2]2

    Article • Pramana, May 2007, Springer Science + Business Media

    Professor Neeraj Misra

  85. Vibrational analysis of deoxy-andrographolide using MM/QM methods

    Article • Spectroscopy An International Journal, January 2007, Hindawi Publishing Corporation

    Professor Neeraj Misra

  86. Stereo-stability and temperature induced transitions of collagen mimics

    Article • Polymer, July 2006, Elsevier

    Professor Neeraj Misra

  87. Theoretical study of temperature induced transition and hyper stability of collagen mimics

    Article • Polymer, February 2006, Elsevier

    Professor Neeraj Misra

  88. FT-IR spectra and vibrational spectroscopy of Andrographolide

    Article • Spectroscopy An International Journal, January 2006, Hindawi Publishing Corporation

    Professor Neeraj Misra

  89. Pressure induced order–disorder transition in a diblock copolymer

    Article • Polymer, November 2005, Elsevier

    Professor Neeraj Misra

  90. The crystal structures and polarization properties of leucine and methionine enkephalins

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 1993, International Union of Crystallography

    Professor Neeraj Misra