| 1 |
O10267Diethyl (2-amino-3-cyano-4H-chromen-4-yl)phosphonate and its halogenated derivatives as effective drug: a theoretical and experimental spectroscopic study |
Polycyclic Aromatic Compound |
42 |
2022 |
| 2 |
O10347Electronic Structures and Properties of Small (BCN)x (x = 1-5) Clusters and (BCN)12 Nanotube |
Pramana (Springer) |
96:12 |
2022 |
| 3 |
O10348In Silico investigation of Silicon Doped 2D-Activated Carbon Sheet |
Pramana (Springer) |
96:32 |
2022 |
| 4 |
O10349Pyridoxal-based low molecular weight pro-gelator as a new chemosensor for recognition of Ag+ and Hg 2+ under different conditions |
Material Advances |
3 |
2022 |
| 5 |
O10268Spectroscopic 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 |
Polycyclic Aromatic Compound |
42 |
2022 |
| 6 |
O10350The Role of Herbal Plants in the Inhibition of SARS- CoV-2 Main Protease: A Computational Approach |
Journal of the Indian Chemical Society (Elsevier) |
99:9 |
2022 |
| 7 |
O10269Ab initio investigations on the interaction of CO2 and non-metallic superalkalis: structure, stability and electronic properties |
Molecular Physics |
119 (6) |
2021 |
| 8 |
O10263Superhalogens as Building Blocks of Ionic Liquids |
Journal of Physical Chemistry A |
125 |
2021 |
| 9 |
O10264FT-IR, UV-visible, NMR spectral analyses, molecular structure and properties of Nevadensin revealed by density functional theory and molecular docking |
Polycyclic Aromatic Compound |
40 |
2020 |
| 10 |
O10266Structural and Electronic Properties of 2D-Activat ed Carbon Sheet |
Carbon Letters |
31 |
2020 |
| 11 |
O10265Superalkali behavior of ammonium (NH4+) and hydronium (OH3+) cations: a computational analysis |
SN Applied Sciences |
307 |
2020 |
| 12 |
O10270Evolution of Anisotropy, First Order Hyperpolarizability and Electronic Parameters in p-Alkyl-p’-Cynobiphenyl Series of Liquid Crystals: Odd-Even Effect Revisited |
Molecular Crystals and Liquid Crystals |
681 |
2019 |
| 13 |
O10271Spectroscopic (FTIR, UV-Vis and NMR), theoretical investigation and molecular docking of substituted 1,8-dioxodecahydroacridine derivatives |
Journal of the Serbian Chemical Society |
84 |
2019 |
| 14 |
O10273A computational study on semiconducting Si60, Si59Al and Si59P nanocages |
Chemical Physics Letters |
691 |
2018 |
| 15 |
O10275Alkalized borazine: A simple recipe to design closed-shell superalkalis |
International Journal of Quantum Chemistry |
118 |
2018 |
| 16 |
O10272C60 as Electron Acceptor and Donor: A Comparative DFT Study of Li@C60 and F@C60 |
Australian Journal of Chemistry |
71 |
2018 |
| 17 |
O10274Structure, 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), |
Journal of Molecular structure |
1154 |
2018 |
| 18 |
O10281A Path to Design Stronger Superacids by Using Superhalogens |
Journal of Fluorine Chemistry |
197 |
2017 |
| 19 |
O10276Application of Superhalogens in the Design of Organic Superconductors |
New Journal of Chemistry |
41 |
2017 |
| 20 |
O10285CH3Br NH3@C60: The Effect of Nanoconfinement on halogen Bonding |
Chemical Physics Letters |
662 |
2017 |
| 21 |
O10284Competition between Alkalide characteristics and nonliniear optical properties in OLi3-M-Li3O (M=Li,Na and K) complexes |
International Journal of Quantum Chemistry |
117 |
2017 |
| 22 |
O10280Experimental and quantum chemical studies on poriferasterol – A natural phytosterol isolated from Cassia sophera Linn. (Caesalpiniaceae) |
Journal of Molecular structure |
1143 |
2017 |
| 23 |
O10283Functionalization of Benzene by Superhalogens |
Chemical Physics Letters |
671 |
2017 |
| 24 |
O10287Molecular structures, vibrational spectra, electronic properties and molecular docking of two pyrazoline derivatives containing 1-carboxamide and 1-carbothioamide: A comparative study |
Polycyclic Aromatic Compounds |
37 |
2017 |
| 25 |
O10286Spectral (FT-IR, NMR) analyses, molecular structure, chemical bonding and molecular docking of two hexahydroacridine-1,8(2H,5H)-dione derivatives: A comparative quantum chemical study |
Polycyclic Aromatic Compounds |
37 |
2017 |
| 26 |
O10282Structural confirmation, single X-ray crystallographic behavior molecular docking and other physico-chemical properties of gerberinol, a natural dimethyl dicoumarol from Gerbera lanuginose Benth. (Com |
Journal of Molecular Structure |
1136 |
2017 |
| 27 |
O10277Structure, electronic properties and electronic excitation analyses of Si60—Si60 dimer and Si59Al—S59P complex |
Current Applied Physics |
17 |
2017 |
| 28 |
O10278Superalkali@C60 −Superhalogen: Structure and Nonlinear Optical Properties of a New Class of Endofullerene |
Chemical Physics Letters |
682 |
2017 |
| 29 |
O10279Superhalogens as Building Blocks of a New Series of Superacids |
New Journal of Chemistry |
41 |
2017 |
| 30 |
O102953,5,7-Trimethoxyphenanthrene-1,4-dione: A new biologically relevant natural phenanthrenequinone derivative from Dioscorea prazeri and studies on its single X-ray crystallographic behavior, molecular d |
RSC Advances |
6 |
2016 |
| 31 |
O10300Ab initio investigations on planar (MgO)nclusters (n = 1-5) and their hydrogen adsorption behavior |
Molecular Simulation |
42 |
2016 |
| 32 |
O10292BO2 Functionalized B3N3C54 Heterofullerene as a Possible Candidate for Molecular Spintronics and Nonlinear Optics |
Materials Research Express |
3 |
2016 |
| 33 |
O10303Designing New Electrolytic Salts for Lithium Ion Batteries Using Superhalogen Anions |
Polyhedron |
117 |
2016 |
| 34 |
O10306Encapsulation of lawrencium into C60 fullerene: Lr@C60 versus Li@C60 |
Materials Chemistry and Physics |
177 |
2016 |
| 35 |
O10307Hydrogenated Superalkalis and Their Possible Applications |
Journal of Molecular Modeling |
22 |
2016 |
| 36 |
O10296M2X (M= Li, Na; X= F, Cl): The smallest superalkali clusters with significant NLO responses and electride characteristics |
Molecular Simulation |
42 |
2016 |
| 37 |
O10293OLi3O‾ anion: Designing the strongest base to date using OLi3superalkali |
Chemical Physics Letters |
648 |
2016 |
| 38 |
O10305Prediction of Superalkali@C60 Endofullerenes, Their Enhanced Stability and Interesting Properties |
Chemical Physics Letters |
655-656 |
2016 |
| 39 |
O10291Remarkable NLO Responses of Hyperalkalized Species: Size Effect and Atomic Number Dependence |
New Journal of Chemistry |
40 |
2016 |
| 40 |
O10301Spectroscopic analyses, intra-molecular interaction, chemical reactivity and molecular docking of imerubrine into 5-HT3 receptor |
Medicinal Chemistry Research |
25 |
2016 |
| 41 |
O10294Stability versus Aromaticity in Mono-HydroxylatedBorazine, 1,2-Azaborine and 1,3,2,4-Diazadiborine |
Molecular Physics |
114 |
2016 |
| 42 |
O10297Structural, Electronic Properties, Hydrogen Bonding Analyses, and Biological Activity of Two Multiple Myeloma Drugs: Lenalidomide and Pomalidomide |
Polycyclic Aromatic Compounds |
36 |
2016 |
| 43 |
O10302Structure and Properties of Li@C60−PF6 Endofullerene Complex |
Physica E: Low-dimensional Systems and Nanostructures |
84 |
2016 |
| 44 |
O10299Structure, Energetics, Spectral and Electronic Properties of B3N3C54 “Heterofullerene" |
Journal of Nanostructure in Chemistry |
6 |
2016 |
| 45 |
O10288Structures and basicity of LinOH (n = 1−5) species |
International Journal of Quantum Chemistry |
116 |
2016 |
| 46 |
O10298Superbases and superacids form supersalts |
Chemical Physics Letters |
644 |
2016 |
| 47 |
O10308Superhalogens as Building Blocks of Complex Hydrides for Hydrogen Storage |
Electrochemistry Communications |
68 |
2016 |
| 48 |
O10289Synthesis, 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 |
Journal of Molecular Structure |
1107 |
2016 |
| 49 |
O10290Synthesis, spectroscopic characterization and crystallographic behavior of a biologically relevant novel indole-fused heterocyclic compound — experimental and theoretical (DFT) studies |
Journal of Molecular Structure |
1118 |
2016 |
| 50 |
O10304The aromaticity and electronic properties of monosubstituted benzene, borazine and diazaborine rings: An ab initio MP2 study |
Theoretical Chemistry Accounts |
135 |
2016 |
| 51 |
O1031072. Combined experimental (FT-IR, UV-visible spectra) and theoretical studies on the molecular structure, spectral analysis, HOMO, LUMO, MESP surfaces, local reactivity and biological activity of Phom |
Journal of Molecular structure |
1096 |
2015 |
| 52 |
O10325Ab initio investigations on lithium-superhalogen (Li-X) complexes (X = LiF2, BeF3, BF4 and PF6); Competition between S-block and P-block anions |
Molecular Physics |
113 |
2015 |
| 53 |
O10316Ab initio prediction of novel alkalides FLi2−M−Li2F (M= Li, Na & K) |
Chemical Physics Letters |
639 |
2015 |
| 54 |
O10317An Investigation on Structural, Vibrational and Non Linear Optical behavior of 4b, 9b-dihydroxy-7, 8-dihydro-4bH-indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study |
Journal of Chemical Science |
127 |
2015 |
| 55 |
O10313Can Li2F2 cluster be formed by LiF2/Li2F–Li/F interactions? An ab initio investigation |
Molecular Simulation |
41 |
2015 |
| 56 |
O10312Fluorinated ferromagnetic metal clusters and their superhalogen behaviour |
Molecular Physics |
113 |
2015 |
| 57 |
O10311FT-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 |
Spectrochimica Acta Part A |
136 |
2015 |
| 58 |
O10318Gold oxyfluorides, Au(OF)n (n = 1−6): Novel superhalogens with oxyfluoride ligands |
New Journal of Chemistry |
39 |
2015 |
| 59 |
O10314Hydrogenated superhalogens behave as superacids |
Polyhedron |
102 |
2015 |
| 60 |
O10326Introducing carborazine as a novel heterocyclic aromatic species |
New Journal of Chemistry |
39 |
2015 |
| 61 |
O10315Nonlinear optical behavior of LinF (n = 2−5) superalkali clusters |
Journal of Molecular Modelling |
21 |
2015 |
| 62 |
O10309Structure, stability and electronic properties of novel superalkali halogen clusters |
Journal of Molecular Modelling |
21 |
2015 |
| 63 |
O10320Superalkali-hydroxides as strong bases and superbases |
New Journal of Chemistry |
39 |
2015 |
| 64 |
O10321Superhalogen properties of CoOn (n ≥ 3) species revealed by density functional theory |
Theoretical Chemistry Accounts |
134 |
2015 |
| 65 |
O10322Superhalogen properties of ReFn (n ≥ 6) species |
Chemical Physics Letters |
624 |
2015 |
| 66 |
O10319Synthesis, 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-fluorophenylami |
RSC Advances |
5 |
2015 |
| 67 |
O10323The Boron-Carbon-Nitrogen heterocyclic rings |
Chemical Physics Letters |
625 |
2015 |
| 68 |
O10324Tuning the oxidation states of Au and exploring new super anions , AuOxFy (x,y = 1-4; x+y = 2-5) |
Chemical Physics Letters |
630 |
2015 |
| 69 |
O10327A comparative theoretical study on the biological activity, chemical reactivity and coordination ability of dichloro substituted (1, 3-thiazol-2-yl) acetamides |
Canadian Journal of Chemistry |
92 |
2014 |
| 70 |
O10343Ab 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 |
International Journal of Quantum Chemistry |
114 |
2014 |
| 71 |
O10336Comparative DFT study on Reactivity, Acidity and Vibrational Spectra of Halogen substituted Phenylacetic Acids |
Indian Journal of Pure and Applied Physics |
52 |
2014 |
| 72 |
O10337First principle investigations on the superhalogen behavior of RuOn (n = 1 to 5) species |
European Physical Journal D |
68 |
2014 |
| 73 |
O10331Novel (Li2X)+ (LiX2)− supersalts (X = F, Cl) with aromaticity: a journey towards the design of a new class of salts |
Molecular Physics |
112 |
2014 |
| 74 |
O10332Novel Li3X3 supersalts (X = F, Cl, Br & I) and their alkalide characteristics |
New Journal of Chemistry |
38 |
2014 |
| 75 |
O10340Novel planar chain like Li7F7 and Li9F9 nanostructures |
Chemical Physics Letters |
612 |
2014 |
| 76 |
O10334Structures, stabilities and electronic properties of manganese oxyfluoride (MnOxFy) species (x + y = 1–4; x, y = 0–4) |
Molecular Physics |
112 |
2014 |
| 77 |
O10339Structures, stabilities, electronic and magnetic properties of small RhxMny (x + y = 2−4) clusters |
Computational and Theoretical Chemistry |
1047 |
2014 |
| 78 |
O10330Superhalogen properties of ReOn (n = 1 to 5) species and their interactions with an alkali metal: An ab-initio study |
Molecular Physics |
112 |
2014 |
| 79 |
O10333The Highest Oxidation State of Au Revealed by Interactions with Successive Cl Ligands and Superhalogen Properties of AuCln (n=1–6) Species |
International Journal of Quantum Chemistry |
114 |
2014 |
| 80 |
O10329Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species |
Journal of Fluorine Chemistry |
158 |
2014 |
| 81 |
O10342Theoretical Investigations on the Superhalogen Properties and Interaction of PdOn (n =1–5) Species |
International Journal of Quantum Chemistry |
114 |
2014 |
| 82 |
O10341Unusual bonding and electron affinity of nickel group transition metal oxide clusters |
Molecular Physics |
112 |
2014 |
| 83 |
O10335Unusual bonding and electron affinity of nickel group transition metal oxide clusters |
Molecular Physics |
112 |
2014 |
| 84 |
O10338Unusual properties of novel Li3F3 ring: (LiF2−Li2F) superatomic cluster or Lithium fluoride trimer, (LiF)3? |
RSC Advances |
4 |
2014 |
| 85 |
O10328Vibrational, structural and hydrogen bonding analysis of N′-[(E)-4-Hydroxybenzylidene]-2- (naphthalen-2-yloxy) acetohydrazide – combined density functional and atoms-in-molecule based studies |
Indian Journal of Physics |
88 |
2014 |
| 86 |
O10344Synthesis, Crystal growth, Thermal studies, and Scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic crystal: 1-(4-Aminophenyl)-3-(3,4-dimethoxyphenyl) |
Material Chemistry and Physics |
141 |
2013 |
| 87 |
O10345Vibrational spectra of two Narcotics- A DFT study |
Chinese Journal of Physics |
51 |
2013 |
| 88 |
O10346Geometrical Electronic and Vibrational spectra and Potential energy of Fullerene rings doped with transition metals |
Chinese Journal of Physics |
50 |
2012 |
