Current Research Interests
Superatomic Clusters including Superhalogens & Superalkalis
Nanoclusters including Fullerenes, Graphenes & Nanotubes
Biological Systems & their interaction with Nanoclusters
Special emphasis on the applications of such superatoms on the interface of Physics and Chemistry 
REVEALING MYSTERIOUS SUPERWORLD !
Selected List of Publications (Updated on March 2019):
  1. Ab initio investigations on non-metallic chain-shaped FnHn+1+ series of superalkali cations, A. K. Srivastava, Chemical Physics Letters 721 (2019) 7-11.
  2. OxH2x+1+ clusters: A new series of non-metallic superalkali cations by trapping H3O+ into water, A. K. Srivastava, Journal of Molecular Graphics and Modelling 88 (2019) 292-298.
  3. CO2-activation and enhanced capture by C6Li6: A density functional approach, A. K. Srivastava, International Journal of Quantum Chemistry 119 (2019) e25904. [Featured on the Cover Page]
  4. Design of the NnH3n+1+ series of ‘‘non-metallic’’ superalkali cations, A. K. Srivastava, New Journal of Chemistry 43 (2019) 4959-4964.
  5. C60 as Electron Acceptor and Donor: A Comparative DFT Study of Li@C60 and F@C60, A. K. Srivastava, S. K. Pandey, A. K. Pandey, N. Misra, Australian Journal of Chemistry 71 (2018) 953-956.
  6. Organic superalkalis with closed-shell structure and aromaticity, A. K. Srivastava, Molecular Physics 116 (2018) 1642-1649.
  7. Reduction of nitrogen oxides (NOx) by superalkalis, A. K. Srivastava, Chemical Physics Letters 695 (2018) 205-210
  8. Single- and double-electron reductions of CO2 by using superalkalis: An ab initio study, A. K. Srivastava, International Journal of Quantum Chemistry 118 (2018) e25598.
  9. Stigmasterol from the flowers of Peltophorum pterocarpum (DC.) Backer ex K. Heyne (Fabaceae) — Isolation, spectral properties and quantum chemical studies, G. Brahmachari, S. Majhi, B. Mandal, M. Mandal, A. Kumar, A. K. Srivastava, R. B. Singh, N. Misra, Journal of Indian Chemical Society 95 (2018) 1231-1244.
  10. A computational study on semiconducting Si60, Si59Al and Si59P nanocages, A. K. Srivastava, S. K. Pandey, N. Misra, Chemical Physics Letters 691 (2018) 82-86.
  11. Alkalized Broazine: A simple recipe to design closed shell superalkalis, A. K. Srivastava, S. N. Tiwari, N. Misra, International Journal of Quantum Chemistry 118 (2018) e25507.
  12. DFT Study on Planar (CaO)n Rings (n = 1–5) and Their Hydrogen Storage Behavior: Ca–O Versus Mg–O Clusters, A. K. Srivastava, N. Misra, S. K. Pandey, Journal of Cluster Science 29 (2018) 57-65.
  13. Application of superhalogens in the design of organic superconductors, A. K. Srivastava, A. Kumar, S. N. Tiwari, N. Misra, New Journal of Chemistry 41 (2017) 14847-14850.
  14. Structure, Electronic Properties and Electronic Excitation Analyses of Si60-Si60 Dimer and AlSi59-Si59P Complex, A. K. Srivastava, S. K. Pandey, N. Misra, Current Applied Physics 17 (2017) 1376-1381.
  15. Density functional study on the evolution of superhalogen properties in VOn (n = 1–5) species, D.V. Shukla, A. K. Srivastava, N. Misra, Main Group Chemistry 16 (2017) 141-150.
  16. Superalkali@C60-Superhalogen: Structure and Nonlinear Optical Properties of a New Class of Endofullerene Complexes, A. K. Srivastava, A. Kumar, N. Misra, Chemical Physics Letters 682 (2017) 20-25.
  17. Superhalogen as building blocks of a new series of superacids, A. K. Srivastava, A. Kumar, N. Misra, New Journal of Chemistry 41 (2017) 5445-5449.
  18. Functionalization of benzene by superhalogens, A. K. Srivastava, A. Kumar, N. Misra, Chemical Physics Letters 671 (2017) 44–48.
  19. Spectral (FT-IR, NMR) Analyses, Molecular Structures, and Chemical Bonding of Two Hexahydroacridine-1,8(2H,5H)-dione Derivatives: A Comparative Quantum Chemical Study, D. V. Shukla, A. Kumar, A. K. Srivastava, N. Misra, G. Brahmachari, Polycyclic Aromatic Compounds (2017) http://dx.doi.org/10.1080/10406638.2015.1129977
  20. A path to design stronger superacids by using superhalogens, A. K. Srivastava, A. Kumar, N. Misra, Journal of Fluorine Chemistry 197 (2017) 59–62.
  21. Molecular Structures, Vibrational Spectra, Electronic Properties, and Molecular Docking of Two Pyrazoline Derivatives Containing 1-Carboxamide and 1-Carbothioamide: A Comparative Study, A. Kumar, A. Dwivedi, A. K. Srivastava, N. Misra, B. Narayana, S. Samshuddin, B. K. Sarojini, Polycyclic Aromatic Compounds 37 (2017) 267-279.
  22. Experimental and quantum chemical studies on poriferasterol - A natural phytosterol isolated from Cassia sophera Linn. (Caesalpiniaceae), G. Brahmachari, A. Mondal, N. Nayek, A. Kumar, A. K. Srivastava, N. Misra, Journal of Molecular Structure 1143 (2017) 184-191.
  23. Competition between alkalide characteristics and nonlinear optical properties in OLi3-M-Li3O (M=Li, Na, and K) complexes, A. K. Srivastava, N. Misra, International Journal of Quantum Chemistry 117 (2017) 208-212.
  24. (CH3Br_ _ _NH3)@C60: The effect of nanoconfinement on halogen bonding, A. K. Srivastava, S. K. Pandey, N. Misra, Chemical Physics Letters 662 (2016) 240-243.
  25. Structure and Properties of Li@C60-PF6 Endofullerene Complex, A. K. Srivastava, A. Kumar, N. Misra, Physica E 84 (2016) 524–529.
  26. Designing New Electrolytes for Lithium Ion Batteries Using Superhalogen Anions, A. K. Srivastava, N. Misra, Polyhedron 117 (2016) 422-426.
  27. Prediction of superalkali@C60 endofullerenes, their enhanced stability and interesting properties, A. K. Srivastava, S. K. Pandey, N. Misra, Chemical Physics Letters 655-656 (2016) 71-75.
  28. Can boron nitride analog of carbon nanoneedle exist?, A. K. Srivastava, N. Misra, Main Group Chemistry 15 (2016) 191–196.
  29. The aromaticity and electronic properties of monosubstituted benzene, borazine and diazadiborine rings: an ab initio MP2 study, A. K. Srivastava, S. K. Pandey, N. Misra, Theoretical Chemistry Accounts 135 (2016) 158.
  30. Superhalogens as building blocks of complex hydrides for hydrogen storage, A. K. Srivastava, N. Misra, Electrochemistry Communications 68 (2016) 99-103.
  31. Hydrogenated superalkalis and their possible applications, A. K. Srivastava, N. Misra, Journal of Molecular Modelling 22 (2016) 122.
  32. BO2-functionalized B3N3C54 Heterofullerene as a Possible Candidate for Molecular Spintronics and Nonlinear Optics, A. K. Srivastava, S. K. Pandey, N. Misra, Materials Research Express 3 (2016) 045008.
  33. Encapsulation of lawrencium into C60 fullerene: Lr@C60 versus Li@C60, A. K. Srivastava, S. K. Pandey, N. Misra, Materials Chemistry and Physics 177 (2016) 437-441.
  34. Spectroscopic analyses, intra-molecular interaction, chemical reactivity and molecular docking of imerubrine into bradykinin receptor, A. K. Srivastava, A. Kumar, S. K. Pandey, N. Misra, Medicinal Chemistry Research 25 (2016) 2832-2841.
  35. Remarkable NLO Responses of Hyperalkalized Species: Size Effect and Atomic Number Dependence, A. K. Srivastava, N. Misra, New Journal of Chemistry 40 (2016) 5467-5472.
  36. Synthesis, spectroscopic characterization and crystallographic behavior of a biologically relevant novel indole-fused heterocyclic compound - Experimental and theoretical (DFT) studies, S, Sharma, G. Brahmachari, B. Banerjee, K. Nurjamal, A. Kumar, A. K. Srivastava, N. Misra, S. K. Pandey, Rajnikant, V. K. Gupta, Journal of Molecular Structure 1118 (2016) 344-355.
  37. OLi3O- anion: designing the strongest base to date using OLi3 superalkali, A. K. Srivastava, N. Misra, Chemical Physics Letters 648 (2016) 152-155.
  38. Stability versus aromaticity in mono-hydroxylated borazine, 1,2-azaborine and 1,3,2,4-diazadiborine, A. K. Srivastava, S. K. Pandey, N. Misra, Molecular Physics 114 (2016) 1763-1770.
  39. M2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics, A. K. Srivastava, N. Misra, Molecular Simulation 42 (2016) 981-985.
  40. Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor, A. K. Srivastava, A. Kumar, N. Misra, Main Group Chemistry 15 (2016) 97-106.
  41. 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, A. Kumar, N. Misra, P. S. Manjula, B. K. Sarojini, B. Narayana, Journal of Molecular Structure 1107 (2016) 137-144.
  42. Visible Light Assisted Photocatalytic [3 + 2] Azide−Alkyne “Click” Reaction for the Synthesis of 1,4-Substituted 1,2,3-Triazoles Using a Novel Bimetallic Ru−Mn Complex, P. Kumar, C. Joshi, A. K. Srivastava, P. Gupta, R. Boukherroub, S. L. Jain, ACS Sustainable Chemistry & Engineering 4 (2016) 69-75.
  43. Ab initio investigations on planar (MgO)n clusters (n = 1−5) and their hydrogen adsorption behavior, A. K. Srivastava, N. Misra, Molecular Simulation 42 (2016) 208-214.
  44. 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 physicochemical properties, G. Brahmachari, S. Das, M. Biswas, A. Kumar, A. K. Srivastava, N. Misra, RSC Advances 6 (2016) 7317-7329.
  45. Superbases and superacids form supersalts, A. K. Srivastava, N. Misra, Chemical Physics Letters 644 (2016) 1-4. 31.
  46. Structural, electronic properties, hydrogen bonding analyses and biological activity of two multiple myeloma drugs: Lenalidomide and Pomalidomide, A. K. Srivastava, A. K. Pandey, S. Pandey, N. Misra, Polycyclic Aromatic Compounds 36 (2016) 452-466.
  47. Structures and Basicity of LiNOH (N=1-5) Species, A. K. Srivastava, N. Misra, International Journal of Quantum Chemistry 116 (2016) 524-528.
  48. Hydrogenated superhalogens behave as superacids, A. K. Srivastava, N. Misra, Polyhedron 102 (2015) 711-714.
  49. Ab initio prediction of novel alkalides FLi2–M–Li2F (M = Li, Na and K), A. K. Srivastava, N. Misra, Chemical Physics Letters 639 (2015) 307-309.
  50. Quantum chemical investigation on structures and energetics of Tungsten Fluoride (WFn q) species (q = 0, ±1; n < 6), A. K. Srivastava, A. K. Pandey, N. Misra, Journal of Chemical Sciences 127 (2015) 1853-1858.
  51. Nonlinear optical behavior of LinF (n=2–5) superalkali clusters, A. K. Srivastava, N. Misra, Journal of Molecular Modelling 21 (2015) 305.
  52. 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, G. Brahmachari, A. Kumar, A. K. Srivastava, S. Gangwar, N. Misra, V. K. Gupta, Rajnikant, RSC Advances 5 (2015) 80967-80977.
  53. Ab initio investigations on the gas phase basicity and nonlinear optical properties of FLinOH species (n = 2–5), A. K. Srivastava, N. Misra, RSC Advances 5 (2015) 74206-74211.
  54. Gold oxyfluorides, Au(OF)n (n = 1–6): novel superhalogens with oxyfluoride ligands, A. K. Srivastava, N. Misra, New Journal of Chemistry 39 (2015) 9543-9549. [Highlighted in ChemInform]
  55. Superhalogen properties of CoOn (n ≥ 3) species revealed by density functional theory, A. K. Srivastava, N. Misra,Theoretical Chemistry Accounts 134 (2015) 93.
  56. Superalkali-hydroxides as strong bases and superbases, A. K. Srivastava, N. Misra, New Journal of Chemistry 39 (2015) 6787-6790.
  57. Heterocyclic C2B2N2H6 versus homocyclic C6H6, A. K. Srivastava, N. Misra, Main Group Chemistry 14 (2015) 369-375.
  58. An investigation of superhalogen properties of YFn nano clusters- A quantum chemical study, A. Dwivedi, A. K. Srivastava, A. K. Pandey, Main Group Chemistry 14 (2015) 291-299.
  59. Vibrational, HOMO-LUMO, MESP, partial charge analyses and reactivity descriptors of Amylamine, Iso-amylamine and Tert-amylamine: A comparative quantum chemical study, A. Dwivedi, A. K. Srivastava, A. Bajpai, Spectrochimica Acta Part A 149 (2015) 343-351.
  60. 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. Kumar, A. K. Srivastava, S. Gangwar, N. Misra, A. Mondal, G. Brahmachari, Journal of Molecular Structure 1096 (2015) 94-101.
  61. Tuning the oxidation state of Au and exploring new superhalogen anions, AuOxFy‾ (x, y = 1−4; x+y = 2−5), A. K. Srivastava, N. Misra, Chemical Physics Letters 630 (2015) 106-110.
  62. Structures, stability and electronic properties of novel superalkali-halogen clusters, A. K. Srivastava, N. Misra, Journal of Molecular Modeling 21 (2015) 147. 
  63. The boron-carbon-nitrogen heterocyclic rings, A. K. Srivastava, N. Misra, Chemical Physics Letters 625 (2015) 5-9.
  64. Superhalogen properties of ReFn (n ≥ 6) species, A. K. Srivastava, S. K. Pandey, N. Misra, Chemical Physics Letters 624 (2015) 15-18.
  65. Introducing carborazine as a novel heterocyclic aromatic species, A. K. Srivastava, N. Misra, New Journal of Chemistry 39 (2015) 2483-2488. [Referenced in Wikipedia]
  66. Fluorinated Ferromagnetic Metal Clusters and their Superhalogen Behaviour, A. K. Srivastava, N. Misra, Molecular Physics 113 (2015) 36-44.
  67. 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, A. K. Srivastava, A. K. Pandey, S. Jain, N. Misra, Spectrochimica Acta Part A 136 (2015) 682-689.
  68. Can Li2F2 cluster be formed by LiF2/Li2F–Li/F interactions? An ab initio investigation, A. K. Srivastava, N. Misra, Molecular Simulation 41 (2015) 1278-1282.
  69. Ab initio investigations on lithium–superhalogen (Li–X) complexes (X = LiF2, BeF3, BF4 and PF6): competition between s-block and p-block anions, A. K. Srivastava, N. Misra, Molecular Physics 113 (2015) 866-870.
  70. Unusual properties of novel Li3F3 ring: (LiF2−Li2F) superatomic cluster or Lithium fluoride trimer, (LiF)3?, A. K. Srivastava, N. Misra, RSC Advances 4 (2014) 41260-41265.
  71. Structures, stabilities, electronic and magnetic properties of small RhxMny (x + y = 2−4) clusters, A. K. Srivastava, N. Misra, Computational and Theoretical Chemistry 1047 (2014) 1-5.
  72. Novel planar chain like Li7F7 and Li9F9 nanostructures, A. K. Srivastava, N. Misra, Chemical Physics Letters 612 (2014) 302-305.
  73. Unusual bonding and electron affinity of nickel group transition metal oxide clusters, A. K. Srivastava, N. Misra, Molecular Physics 112 (2014) 1639-1644.
  74. Theoretical Investigations on the Superhalogen Properties and Interaction of PdOn (n =1–5) Species, A. K. Srivastava, N. Misra, International Journal of Quantum Chemistry 114 (2014) 328-332.
  75. Ab Initio Investigations on the Stabilities of AuOnq- (q= 0 to 3; n=1 to 4) Species: Superhalogen Behavior of AuOn (n ≥2) and their Interactions with an Alkali Metal, A. K. Srivastava, N. Misra, International Journal of Quantum Chemistry 114 (2014) 521-524.
  76. A comparative theoretical study on the biological activity, chemical reactivity and coordination ability of dichloro substituted (1, 3-thiazol-2-yl) acetamides, A. K. Srivastava, N. Misra, Canadian Journal of Chemistry 92 (2014) 234-239.
  77. Vibrational, structural and hydrogen bonding analysis of N′-[(E)-4-Hydroxybenzylidene]-2- (naphthalen-2-yloxy) acetohydrazide – combined density functional and atoms-in-molecule based studies, A. K. Srivastava, B. Narayana, B. K. Sarojini, N. Misra, Indian Journal of Physics 88 (2014) 547-556.
  78. Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species, A. K. Srivastava, N. Misra, Journal of Fluorine Chemistry 158 (2014) 65-68.
  79. Superhalogen properties of ReOn (n = 1 to 5) species and their interactions with an alkali metal: An ab initio study, A. K. Srivastava, N. Misra, Molecular Physics 112 (2014) 1954-1962.
  80. Novel (Li2X)+ (LiX2)− supersalts (X = F, Cl) with aromaticity: a journey towards the design of a new class of salts, A. K. Srivastava, N. Misra, Molecular Physics 112 (2014) 2621-2626.
  81. Novel Li3X3 supersalts (X = F, Cl, Br & I) and their alkalide characteristics, A. K. Srivastava, N. Misra, New Journal of Chemistry 38 (2014) 2890-2893. [Highlighted in ChemInform]
  82. The Highest Oxidation State of Au Revealed by Interactions with Successive Cl Ligands and Superhalogen Properties of AuCln (n=1–6) Species, A. K. Srivastava, N. Misra, International Journal of Quantum Chemistry 114 (2014) 1513-1516.
  83. Structures, stabilities and electronic properties of manganese oxyfluoride (MnOxFy) species (x + y = 1–4; x, y = 0–4), A. K. Srivastava, N. Misra, Molecular Physics 112 (2014) 2820-2826.
  84. Comparative DFT study on Reactivity, Acidity and Vibrational Spectra of Halogen substituted Phenylacetic Acids, A. K. Srivastava, V. Baboo, B. Narayana, B. K. Sarojini, N. Misra, Indian Journal of Pure & Applied Physics 52 (2014) 507-519.
  85. First principle investigations on the superhalogen behavior of RuOn (n = 1 to 5) species, A. K. Srivastava, N. Misra, European Physical Journal D 68 (2014) 309.
Computational Expertise:
  • Operating Systems: Microsoft Windows (XP, 7 and higher versions), Linux (Ubuntu, CentOS, etc)
  • Softwares: Microsoft Office 2007, Gaussian 09, Origin Pro 8, AIMAll Professional, Chemcraft, and many more
  • Computer maintenance, OS installation, etc.
Research Projects:
  1. UGC Start Up Project sanctioned by UGC, India in 2019 (Budget: Rs. 100000 INR): Ongoing
  2. NPDF Project sanctioned by SERB, DST, India in 2017 (Budget: Rs. 1070000 INR): Completed
Research Collaborations:
  1. Prof. N. Misra, Department of Physics, University of Lucknow, Lucknow - 226007, India 
  2. Prof. S. N. Tiwari, Department of Physics, DDU Gorakhpur University, Gorakhpur - 273009, India