|
Investigation of the effect of polarization between a solvated biomolecule and solvent on the biomolecule ionization energy using the SAC-CI method in the ONIOM scheme: Ascorbic acid in water |
January |
2024 |
|
Intermolecular hydrogen bonding in DNA base pairs interacting with different numbers of bare and hydrated Li+: NBO, QTAIM, and computational spectroscopic studies |
April |
2024 |
|
Fabrication and photo/electrochemical properties of cobalt-manganese binary metal sulfides deposited on titania nanotubes: Efficient and stable photoelectrodes for photo-assisted charging supercapacitors |
February |
2024 |
|
Preparation of Iron and Chromium Co-Doped TiO2 Nanotubes and Study of Their Photoelectrochemical Properties |
August |
2023 |
|
Electrocatalytic and photocatalytic activity of a nickel (II) quinacridone complex |
April |
2023 |
|
Preparation of photo-rechargeable asymmetric supercapacitors using S,W-codoped titania: Experimental and theoretical insights |
October |
2023 |
|
Charge Transfer Surface-Enhanced Raman and Absorption Spectra of the Zwitterionic Form of Cysteine Adsorbed on M@Au12 (M = Au, Ag, Pt, and Pd) Nanoclusters |
April |
2023 |
|
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study |
December |
2023 |
|
A combined experimental and theoretical study of RuO 2/TiO 2 heterostructures as a photoelectrocatalyst for hydrogen evolution |
February |
2023 |
|
Ionization of ascorbic acid in the presence of the first coordination shell of water: The effects of the conformational change, hydrogen bonding, and electrostatic interaction on the ionization energy |
December |
2023 |
|
Substrate-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry of Some Small Biomolecules Using TiO2-Nanotubes: The Effect of Nanotube … |
January |
2023 |
|
Orbital histiocytosis and fibrohistiocytosis: the clinicopathological characteristics of 117 patients, over a decade of experience |
October |
2023 |
|
Simultaneous Immunomodulation and Tissue Protection on the Rheumatoid Arthritis Models Using a Tragacanth Frankincense-Based Core–Shell Nanostructure |
February |
2023 |
|
Theoretical study of the mechanism of Te (g) + 3F2 (g)→TeF6 (g) |
May |
2022 |
|
Fast and selective determination of the gasodor S-free using ion mobility spectrometer equipped with corona discharged ionization source: Theoretical study, experimental … |
June |
2022 |
|
Interaction between the Human OX2 Orexin Receptor and Suvorexant and Some of Its Analogues: SAPT (DFT) Interaction Energy Decomposition Analysis |
September |
2022 |
|
Novel octanuclear copper (I) clusters [Cu₈ {(N)-(μ₄-S)} ₄ (μ₃-I) ₂I₂ (PPh₃) ₂] produced via reductive SS bond cleavage of disulfide Schiff base ligands and their use as … |
July |
2022 |
|
Be2C monolayer as an efficient adsorbent of toxic volatile organic compounds: theoretical investigation |
November |
2022 |
|
Application of cyclometalated rhodium (III) complexes as therapeutic agents in biomedical and luminescent cellular imaging |
January |
2022 |
|
Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components … |
May |
2022 |
|
Imine-linked covalent organic framework with a naphthalene moiety as a sensitive phosphate ion sensing |
May |
2022 |
|
In Situ Generated Ligand-Free Gold Nanoparticles in Polyvinylpyrrolidone Solution Assisted Laser in Liquid Method for Green Oxidation of Cyclohexane to Adipic Acid with High Yield |
April |
2022 |
|
Dinuclear Nickel(II) and Copper(II) Complexes of 8‐Quinoline‐1H‐pyrazole‐3‐carboxamide: Crystal Structure, Magnetic Properties, and DFT Calculations |
May |
2021 |
|
Pd/Cu-Free Cobalt-Catalyzed Suzuki and Heck Using Green Bio-Magnetic Hybrid and DFT-Based Theoretical Study |
January |
2021 |
|
A comparative theoretical study of the chiral discrimination of phenylalanine enantiomers by the cyclic peptides with different sizes as discriminating agents: A DFT study |
November |
2021 |
|
Tautomerism in carbohydrate-derived salicylidene schiff bases: Solution, solid-state, and theoretical investigations |
April |
2021 |
|
Theoretical study of the vapochromic properties of a mononuclear Pd (II) complex with piroxicam ligands for the detection of the vapor of several solvents |
July |
2021 |
|
Water-vapochromic behavior of a mononuclear Pd (II) complex of piroxicam: A DFT and TD-DFT study |
January |
2021 |
|
Mechanistic insight into the hydrogenation of acetylene on the Pd2/g-C3N4 catalyst: effect of Pd clustering on the barrier energy and selectivity |
December |
2021 |
|
Interaction of M@ Au12 nanocluster (M= Au, Ag, Pd, and Pt) with different forms of cysteine (uncharged, cationic, anionic, and zwitterion) via the Au-S bond |
July |
2021 |
|
Pd/Cu-Free cobalt-catalyzed Suzuki and Heck using green bio-magnetic hybrid and DFT-based theoretical study |
October |
2021 |
|
A TD-DFT study of the excited dissociative electronic states of the DNA nucleobases bound to Li+ |
January |
2021 |
|
Electrocatalytic cleavage of a carbon–chlorine bond by Re (IV)–chloro complex: a mechanistic insight from DFT |
December |
2021 |
|
Theoretical investigation of the water splitting photocatalytic properties of pristine, Nb and V doped, and Nb-V co-doped (1 1 1) TaON nanosheets |
March |
2021 |
|
Enhancement of photocatalytic oxidation of benzyl alcohol by edge-functionalized modified carbon nitride: A DFT evaluation |
October |
2021 |
|
Li+ and Na+ attachment to some dipeptides via LDI-TOF mass spectrometry: Fragmentation patterns |
December |
2021 |
|
Sodium salts effect on the time of flight mass spectra of some amino acids in the direct‐laser desorption ionization and matrix‐assisted laser desorption/ionization |
February |
2021 |
|
A DFT study of the water-splitting photocatalytic properties of pristine, Nb-doped, and V-doped Ta3N5 monolayer nanosheets |
October |
2021 |
|
A facile method for sample preparation of ore for quantitative analysis by laser desorption ionization-time of flight mass spectrometry using an internal standard |
June |
2021 |
|
Electrocatalytic property, anticancer activity, and density functional theory calculation of [NiCl (P^ N^ P)] Cl. EtOH |
November |
2021 |
|
Mechanistic insight into the hydrogenation of acetylene on the Pd 2/gC 3 N 4 catalyst: effect of Pd clustering on the barrier energy and selectivity |
April |
2021 |
|
Using surfactants as matrix for the matrix-assisted laser desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) of amino acids: Sodium dodecyl sulfate (SDS) and … |
November |
2021 |
|
Electron affinities of X 12 O 12 (X= Be, Mg, and Ca), X 12 N 12 (X= B, Al, and Ga), and X 12 P 12 (X= B, Al, and Ga) nanocages: NBO calculations and energy decomposition analysis |
September |
2020 |
|
Adenine dimer on the pure and bimetallic nanosurfaces of Au and Ag metals:Hydrogen bonding on metal nanosurfaces |
April |
2020 |
|
Ionization of adenine in the presence of Na+ in the gas phase and water |
April |
2020 |
|
Mechanism of lithiation of amino acids in aqueous solutions: A laser desorption/ionization-time-of-flight mass spectrometry and theoretical study |
September |
2020 |
|
A naphthylamide based fluorescent probe for detection of Al3+, Fe3+, and CN− with high sensitivity and selectivity |
March |
2020 |
|
Theoretical study of the desorption of neutral and ionic alkali metal atoms from the excited Li+(H2O)n = 1‐4 and Na+(H2O)n = 1‐4 cluster models: Electronic … |
November |
2020 |
|
Theoretical insights into the electron affinity of manganese superhalogen compounds; NBO, QTAIM and energy decomposition analysis |
January |
2020 |
|
Interaction of Novel Ni2+, Cu2+ and VO2+ Complexes of a Tridentate Schiff Base Ligand with DNA, BSA and their Cytotoxic Activity |
November |
2020 |
|
Surface modification of alumina with P 2 O 5 and its application in 2-octanol dehydration |
January |
2020 |
|
Selective photocatalytic oxidation of benzyl alcohol at ambient conditions using spray-dried g-C3N4/TiO2 Granules |
July |
2020 |
|
Effect of sacrificial agents on the photoelectrochemical properties of titanium dioxide co-doped with tungsten and manganese as new visible light active |
July |
2020 |
|
Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT, TD-DFT, QTAIM, and NBO calculations |
June |
2020 |
|
Study of Laser Desorption-Ionization of [Co (H2O) 6](NO3) 2,[Co (H2O) 7] SO4,[Co (NH3) 5Cl] Cl2,[Co (NH3) 4CO3] NO3,[Fe (H2O) 6] SO4 and [Fe (H2O) 7](NO3) 3 Complexes by Time … |
January |
2020 |
|
SBA-15-Supported Imidazolium Ionic Liquid through Different Linkers as a Sustainable Catalyst for the Synthesis of Cyclic Carbonates: A Kinetic Study and Theoretical DFT … |
June |
2020 |
|
Electrocatalytic property, anticancer activity, and density functional theory calculation of [NiCl (P boolean AND N boolean AND P)] Cl. EtOH |
November |
2020 |
|
The Role of Delocalization Energy on Superhalogen Property: The Electron Affinity of MnXn-, MnX2n-, and MnX3n- (X=O, S, and Se) |
April |
2020 |
|
Excitation of hydrated Li+ and Na+ to their dissociative states: The effect of hydrogen bond on the dissociation of LiO and NaO bonds and the comparison of the TD-DFT and SAC … |
June |
2020 |
|
In situ synthesis of carbon nanotube-encapsulated cobalt nanoparticles by a novel and simple chemical treatment process: efficient and green catalysts for the Heck reaction |
April |
2019 |
|
Theoretical Evaluation of One-Pot Synthesis of Aliphatic PNP Pincer Ligands |
December |
2019 |
|
Effects of platinum photodeposition time on the photoelectrochemical properties of Fe2O3 nanotube electrodes |
February |
2019 |
|
A comparative study of the counterion effect on the perrhenate-catalyzed deoxydehydration reaction |
July |
2019 |
|
Directional affinity of a spherical Gold nanoparticle for the adsorption of DNA bases |
January |
2019 |
|
Fabrication of tungsten-iron-doped TiO 2 nanotubes via anodization: new photoelectrodes for photoelectrochemical cathodic protection under visible light |
September |
2019 |
|
The effect of the diameter of cyclic peptide nanotube on its chirality discrimination |
February |
2019 |
|
Theoretical Spectroscopic Study on the Au, Ag, Au/Ag, and Ag/Au Nanosurfaces and Their Cytosine/Nanosurface Complexes: UV, IR, and Charge-Transfer SERS Spectra |
June |
2019 |
|
Extended light absorption and enhanced photoelectrochemical activity of palladium‐decorated hematite nanotubes prepared by photodeposition method |
July |
2019 |
|
Investigation of segment effects in improving thermodynamic modeling of some aliphatic esters: modified perturbed LYIR model |
February |
2019 |
|
Molecular dynamics simulation of the hydration of adenosine phosphates |
June |
2019 |
|
The adsorption of small size Pd clusters on a g-C3N4 quantum dot: DFT and TD-DFT study |
August |
2019 |
|
Photoelectrochemical performances of Fe2O3 nanotube films decorated with cadmium sulfide nanoparticles via photo deposition method |
February |
2019 |
|
Carboxamide derivatives as new corrosion inhibitors for mild steel protection in hydrochloric acid solution |
May |
2019 |
|
Fabrication of Pd/WO3 colloidal nanoparticles by laser ablation in liquid of tungsten for optical hydrogen detection |
August |
2019 |
|
Study of the structural ligand effects on the fragmentation pattern of some Schiff base complexes of V (IV), Cu (II) and Ni (II) against the IR laser radiation using Matrix … |
February |
2019 |
|
Humidity effect on the drift times of the reactant ions in ion mobility spectrometry |
November |
2019 |
|
Diastereomeric discrimination by achiral substances: the effect of diverse ions in the stability of amphi-ionophore cystine-based cyclopeptide stereoisomers |
September |
2019 |
|
Facile and green synthesis of copper nanoparticles loaded on the amorphous carbon nitride for the oxidation of cyclohexane |
August |
2019 |
|
Stabilization of DOPA Zwitterions on Laser-Generated Gold Nanoparticles: ONIOM Computational Study of the Charge-Dependent Structural and Electronic Changes of DOPA Adsorbed on … |
April |
2018 |
|
A Comparative Study between Co‐ and CoFe2O4‐NPs Catalytic Activities in Synthesis of Flavone Derivatives; Study of Their Interactions with Estrogen Receptor … |
June |
2018 |
|
Synthesis, characterization and spectroscopic studies of nickel (II) complexes with some tridentate ONN donor Schiff bases and their electrocatalytic application for oxidation … |
January |
2018 |
|
Synthesis and spectroscopic characterization study of new palladium complexes containing bioactive O, O-chelated ligands: Evaluation of the DNA/protein BSA interaction, in … |
October |
2018 |
|
Theoretical studies on the thermodynamics and kinetics of one-pot synthesis of aromatic PCP and PNP pincer ligands |
July |
2018 |
|
Ionization of the Conformers of cis Nanotubular Cyclic Peptides in the Gas Phase: Effect of Size and Conformation on Ionization |
January |
2018 |
|
Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24) on the detection and adsorption of Tabun molecule: DFT and … |
June |
2018 |
|
A Comparison of Catalytic Effect of Nano‐Mn3O4 derived from MnC2O4.2H2O and Mn(acac)3 on Thermal Decomposition of Ammonium Perchlorate |
December |
2018 |
|
Cyclic peptide nanocapsule as ion carrier for halides: a theoretical survey |
May |
2018 |
|
A fluorometric aptasensor for methamphetamine based on fluorescence resonance energy transfer using cobalt oxyhydroxide nanosheets and carbon dots |
May |
2018 |
|
The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H 2 and H 2 O: DF-SAPT (DFT) calculation |
July |
2018 |
|
Alkali halides based on nano-alumina as positive and negative ion source for ion mobility and mass spectrometry |
January |
2018 |
|
Urea changes oocyte competence and gene expression in resultant bovine embryo in vitro |
June |
2018 |
|
The dependence of the size of confined water fluid molecules on the radius of carbon nanotube |
September |
2018 |
|
Detection of explosives using negative ion mobility spectrometry in air based on dopant-assisted thermal ionization |
September |
2018 |
|
Au-Pd@g-C3N4 as an Efficient Photocatalyst for Visible-Light Oxidation of Benzene to Phenol: Experimental and Mechanistic Study |
November |
2018 |
|
Energy decomposition analysis of the intermolecular interaction energy between different gas molecules (H 2, O 2, H 2 O, N 2, CO 2, H 2 S, and CO) and selected Li+-doped … |
February |
2018 |
|
Thermochemistry of the reaction of solvated sodium ion clusters with thymine in the gas phase: an example of the reaction in microcosmic environment |
March |
2018 |
|
DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages |
July |
2018 |
|
A highly selective fluorescence turn-on chemosensor for Zn 2+, and its application in live cell imaging, and as a colorimetric sensor for Co 2+: Experimental and TD-DFT … |
June |
2018 |
|
A generalised perturbation-based equation of state for thermodynamic modelling of fluids over a wide range of density |
September |
2018 |
|
Study of the catalytic activity of nano-coating CuC2O4 on tne thermodynamic parameters of thermal decomposition of ammonium perchlorate |
Winter |
2018 |
|
Investigation of simultaneous formation of nano-sized CuO and ZnO on the thermal decomposition of ammonium perchlorate for composite solid propellants |
February |
2018 |
|
Utilization of CO2 as a carbon source for production of CO and syngas using a ruthenium (II) electrocatalyst |
July |
2018 |
|
Immobilization of gold nanoparticles on folate-conjugated dendritic mesoporous silica-coated reduced graphene oxide nanosheets: a new nanoplatform for curcumin pH-controlled … |
February |
2018 |
|
ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer |
November |
2018 |
|
The effect of the hydrogen fluoride chain on the aromaticity of C6H6 in the C6H6···(HF)1–4 complexes |
October |
2018 |
|
Perrhenate-catalyzed deoxydehydration of a vicinal diol: a comparative density functional theory study |
October |
2017 |
|
Absorption spectra of small helium Nano clusters (4Hen; n= 2–29) and characterization of their low-lying excited states |
March |
2017 |
|
Modeling the p–v–T behavior of furfural compounds using perturbed linear Yukawa isotherm regularity |
June |
2017 |
|
In situ formation of MxOy nano-catalysts (M= Mn, Fe) to diminish decomposition temperature and enhance heat liberation of ammonium perchlorate |
August |
2017 |
|
A mononuclear Ru (II) complex with meloxicam: DNA-and BSA-binding, molecular modeling and anticancer activity against human carcinoma cell lines |
January |
2017 |
|
van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu (111) nanosurface |
November |
2017 |
|
Ionization of vitamin B6 in the gas phase and water: Theoretical study |
March |
2017 |
|
Description of adenine and cytosine on Au (111) nano surface using different DFT functionals (PW91PW91, wB97XD, M06-2X, M06-L and CAM-B3LYP) in the framework of ONIOM scheme … |
March |
2017 |
|
Development of highly selective and sensitive fluorimetric label-free mercury aptasensor based on cysteamine@ CdTe/ZnS quantum dots, experimental and theoretical investigation |
August |
2017 |
|
Theoretical study on the adsorption and relative stability of conformers of l-ascorbic acid on γ-alumina (100) surface |
November |
2017 |
|
Effect of helium nanoclusters on the spectroscopic properties of embedded SF6: Ionization, excitation and vibration |
February |
2017 |
|
Constants of explosive limits |
December |
2017 |
|
Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes |
May |
2017 |
|
Adsorption modes of 1, 3-thiazol-2-amine on the TiO 2 (001) and (101) anatase surfaces |
February |
2017 |
|
Synthesis, structure, DNA/protein binding, and cytotoxic activity of a rhodium (III) complex with 2, 6-bis (2-benzimidazolyl) pyridine |
February |
2017 |
|
Electrocatalytic reduction of CO2 to CO in the presence of a mononuclear polypyridyl ruthenium (II) complex |
January |
2017 |
|
Stabilized gold nanoparticles by laser ablation in ferric chloride solutions |
November |
2017 |
|
Combined Experimental and Computational Study of the In Situ Adsorption of Piroxicam Anions on the Laser-Generated Gold Nanoparticles |
April |
2017 |
|
An experimental and theoretical study on the interaction of DNA and BSA with novel Ni2+, Cu2+ and VO2+ complexes derived from vanillin bidentate Schiff base ligand |
February |
2017 |
|
A single chemosensor with combined ionophore/fluorophore moieties acting as a fluorescent “Off-On” Zn2+ sensor and a colorimetric sensor for Cu2+: Experimental, logic gate … |
October |
2017 |
|
Correlation of isothermal compressibility coefficient and reduced bulk modulus of dense fluids using perturbed linear Yukawa isotherm regularity |
November |
2017 |
|
Modeling of the n–alkane homologous series in the range of C6 to C20 using linear Yukawa isotherm regularity (LYIR) |
December |
2017 |
|
Transport behavior of the enantiomers of lactic acid through the cyclic peptide nanotube: Enantiomer discrimination |
March |
2017 |
|
Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents |
June |
2017 |
|
Dicationic ionic liquids/heteropoly acid composites as heterogeneous catalysts for cyclohexene oxidation with molecular oxygen under solvent-free condition: Insights from … |
August |
2017 |
|
Average drift time and average mobility in ion mobility spectrometry |
January |
2017 |
|
Ionization energies, electron affinities, and binding energies of Li-doped gold nanoclusters |
October |
2016 |
|
Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity |
May |
2016 |
|
Electrocatalytic reduction of CO 2 to CO by a mononuclear ruthenium (ii) complex |
May |
2016 |
|
Intermolecular interaction of guanidine and 2H-tetrazole: Enthalpy formation of guanidinium tetrazolate in the gas phase |
October |
2016 |
|
Gas Permeation, Thermal, Mechanical and Biodegradability properties of Novel Bionanocomposite Polyimide/Cellulose/TiO2 Membrane |
November |
2016 |
|
Kinetics, mechanism and thermodynamics of reactions of Hydrazine with CH3 and OOH radicals |
May |
2016 |
|
New potential energy surface and rovibrational spectra of Ar⋯ HCl complex: An ab initio study |
May |
2016 |
|
Ionization of vitamin C in the gas phase: Theoretical Study |
July |
2016 |
|
Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase: Theoretical study |
October |
2016 |
|
Investigation of the in situ generation of oxide-free copper nanoparticles using pulsed-laser ablation of bulk copper in aqueous solutions of DNA bases |
November |
2016 |
|
Galvanic exchange at layered doubled hydroxide/N-doped graphene as an in-situ method to fabricate powerful electrocatalysts for hydrogen evolution reaction |
December |
2016 |
|
The effect of deformation and intermolecular interaction on the absorption spectrum of 5-aminotetrazole and hydrazine: A computational molecular spectroscopy study on … |
March |
2016 |
|
Effect of Laser Shock Peening on surface properties and residual stress of Al6061-T6 |
February |
2016 |
|
Surface modification of γ-alumina by NaNO2, NaNO3, HNO2, HNO3 and H2SO4: A DFT-D approach |
September |
2016 |
|
Theoretical Modeling of the Chirality Discrimination of Enantiomers by Nanotubular Cyclic Peptides using Gas Phase Photoelectron Spectroscopy: An ONIOM Spectroscopic Calculations |
September |
2016 |
|
Sodium affinity of caffeine and adenine: the effect of microsolvation and electrostatic field of solvent on the sodium affinity |
December |
2016 |
|
Synthesis and characterization of the P, C-palladacycles with bridging and chelating dinitrogen ligands and ONIOM calculations on the pyrazine-bridged organometallic polymers … |
March |
2016 |
|
A comparative MP2 study between water-and acid-assisted proton transfer: allophanic acid as a case of study |
March |
2016 |
|
Towards new thermodynamic regularities for dense fluids based on the effective attraction pair potential via the perturbation theory |
August |
2016 |
|
Regioselective Heck reaction catalyzed by Pd nanoparticles immobilized on DNA-modified MWCNTs |
June |
2016 |
|
A new force field for the adsorption of H2, O2, N2, CO, H2O, and H2S gases on alkali doped carbon nanotubes |
November |
2016 |
|
Linear Yukawa Isotherm Regularity for dense fluids derived based on the perturbation theory |
February |
2016 |
|
An experimental and quantum chemical study on the non-covalent interactions of a cyclometallated Rh (III) complex with DNA and BSA |
February |
2016 |
|
In situ generation of the gold nanoparticles–bovine serum albumin (AuNPs–BSA) bioconjugated system using pulsed-laser ablation (PLA) |
July |
2016 |
|
Enantiomeric discrimination of leucine enantiomers by nanotubular cyclic peptides: DFT and ONIOM calculation of the absorption spectra of guested enantiomers |
June |
2016 |
|
Experimental and ONIOM computational evaluation of DNA-and BSA-binding and cytotoxic activity of a mononuclear Pd (II) complex with piroxicam |
November |
2016 |
|
The potential energy surface for interaction of second excited state of CS2 (VB2) with Ar by using the equation-of-motion coupled cluster theory |
March |
2016 |
|
Protein-ligand interaction study of signal transducer smoothened protein with different drugs: Molecular docking and QM/MM calculations |
July |
2015 |
|
Immobilization of cobalt (III) Schiff base complexes onto Montmorillonite-K10: Synthesis, experimental and theoretical structural determination |
February |
2015 |
|
Dissociation, absorption and ionization of some important sulfur oxoanions (S2On2− n= 2, 3, 4, 6, 7 and 8) |
August |
2015 |
|
Ab initio study of the Ar–CS2 (V1B2) intermolecular potential surface: effect of van der Waals interaction on the emission of CS2 molecule |
September |
2015 |
|
Structures and Photoelectron Spectra of Helium Nano Clusters |
July |
2015 |
|
Gas phase ionization energies of some important unsaturated steroids |
July |
2015 |
|
Facile synthesis of Pt–Pd@ Silicon nanostructure as an advanced electrocatalyst for direct methanol fuel cells |
May |
2015 |
|
Simple and water-assisted tautomerism in succinimide |
September |
2015 |
|
Selective Complexation of S‐block Cations with Nanotubular Silk Type Cyclopeptides: A DFT Study |
November |
2015 |
|
Design of novel potential aromatase inhibitors via hybrid pharmacophore approach: docking improvement using the QM/MM method |
June |
2015 |
|
Corona discharge ionization of paracetamol molecule: Peak assignment |
January |
2015 |
|
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds |
April |
2015 |
|
Kinetics, mechanism and thermodynamics of reactions of CH3NHNH2 with OOH |
September |
2015 |
|
Experimental and theoretical spectroscopic study and structural determination of nickel (II) tridentate Schiff base complexes |
November |
2015 |
|
Photoreduction of CO 2 to CO by a mononuclear Re (i) complex and DFT evaluation of the photocatalytic mechanism |
April |
2015 |
|
Green, efficient and large-scale synthesis of benzimidazoles, benzoxazoles and benzothiazoles derivatives using ligand-free cobalt-nanoparticles: as potential anti-estrogen … |
December |
2015 |
|
Direct Fabrication of Au/Pd(II) Colloidal Core-Shell Nanoparticles by Pulsed Laser Ablation of Gold in PdCl2 Solution |
April |
2015 |
|
Theoretical study on the mechanism and kinetics of atmospheric reactions C n H2n+ 2+ NH2 (n= 1–3) |
August |
2015 |
|
Ab initio intermolecular potential energy surface of Ne··· NCCN van der Waals complex: effect of the place of midbond function on the interaction |
March |
2015 |
|
Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study |
December |
2015 |
|
A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes |
October |
2015 |
|
Mono-and binuclear orthopalladated complexes of phosphorus ylides containing nitrogen, phosphorus or bridging diphosphine ligands: Self-assembly, theoretical calculations and … |
April |
2015 |
|
Adsorption of small gas molecules on B36 nanocluster |
December |
2015 |
|
A Simple Method for Estimating the Absolute Solvation Free Energy of Monovalent Ions in Different Solvents |
November |
2015 |
|
Approach for Predicting the Standard Free Energy Solvation of H+ and Acidity Constant in Nonaqueous Organic Solvents |
September |
2014 |
|
Ag/Pd core-shell nanoparticles by a successive method: Pulsed laser ablation of Ag in water and reduction reaction of PdCl2 |
February |
2014 |
|
Theoretical study on the small carbon nano-ladders |
May |
2014 |
|
DFT study on the isomerization and tautomerism in vitamins B3 (niacin), B5 (pantothenic acid) and B7 (biotin) |
May |
2014 |
|
Experimental and theoretical study of the kinetic of proton transfer reaction by ion mobility spectrometry |
August |
2014 |
|
A rare dihydroxo copper (II) complex with ciprofloxacin; a combined experimental and ONIOM computational study of the interaction of the complex with DNA and BSA |
August |
2014 |
|
Symmetry adapted cluster–configuration interaction calculation of the photoelectron spectra of famous biological active steroids |
November |
2014 |
|
Theoretical study on the mechanism and kinetics of atmospheric reactions NH2OH+ OOH and NH2CH3+ OOH |
February |
2014 |
|
Intramolecular H-transfer in CH 2 OO and cis-HO 3 |
June |
2014 |
|
Reply to comments on ‘Valence ionization of l-proline amino acid: Experimental and theoretical study’ |
May |
2014 |
|
DFT and MP2 Study of Intermolecular Interaction of 5‐Aminotetrazole and Hydrazine: Enthalpy of Formation of Hydrazinium 5‐Aminotetrazolate in the Gas Phase |
February |
2014 |
|
Prediction of acidity constants of some important selenium oxoacids in aqueous solution by computational techniques |
December |
2014 |
|
A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals |
October |
2014 |
|
Design, Construction and Calibration of a Laser Ionization Time-of-Flight Mass Spectrometer |
Fall |
2014 |
|
IR and UV spectroscopic analysis of C20 carbon nanostructures |
Spring |
2014 |
|
A differential pulse voltammetric sensor for determination of glutathione in real samples using a Trichloro (terpyridine) ruthenium (III)/Multiwall carbon nanotubes modified … |
January |
2014 |
|
Theoretical investigation of the borazine–melamine polymer as a novel candidate for hydrogen storage applications |
April |
2014 |
|
DFT study on the isomerization in vitamin B6 |
March |
2014 |
|
UV-VIS, NMR and FT-IR spectra of tautomers of vitamin C: experimental and DFT calculations |
September |
2014 |
|
Theoretical studies of urea adsorption on single wall boron-nitride nanotubes |
November |
2014 |
|
New Zn (II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn (II) in disulfide thiolate-exchange |
March |
2014 |
|
G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines |
August |
2014 |
|
Computational and experimental study on the electrocatalytic reduction of CO 2 to CO by a new mononuclear ruthenium (ii) complex |
April |
2014 |
|
Effect of hydration on the kinetics of proton-bound dimer formation: experimental and theoretical study |
September |
2014 |
|
Effect of hydration on the stability and tautomerisms of different isomers of uracil |
November |
2014 |
|
Ab initio intermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes |
July |
2014 |
|
Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers |
March |
2014 |
|
Theoretical study on the isomerization and tautomerism in barbituric acid |
June |
2014 |
|
Core photoionization of the argon dimer in the photon-energy range of 255–340 eV studied by a photoelectron-photoion-photoion coincidence technique |
May |
2014 |
|
The excited-states intermolecular potential energy surfaces of the Ar–CS2 van der Waals complex: Ab initio study |
August |
2014 |
|
Ionization energies and photoelectron spectra of fat-soluble vitamins in the gas phase: a theoretical study |
July |
2014 |
|
Theoretical study on keto-enol tautomerism and isomerization in pyruvic acid |
January |
2013 |
|
Valance Ionization of L-Proline Amino acid: Experimental and Theory |
January |
2013 |
|
Theoretical studies on the tautomerism of tetrazole selenone |
August |
2013 |
|
Ab initio intermolecular potential energy surfaces for the He-CS2, Ne-CS2 and Ar-CS2 Complexes |
January |
2013 |
|
Photoelectron Spectra of some important Biological molecules: Symmetry adapted configuration interaction study |
January |
2013 |
|
Bis- and tris(2,3-dihydro-4a,12b-(epoxyethanooxy)[1,4]dioxino[2,3-f][1,10]phenanthroline) complexes of Ru(II): Synthesis, structure and DNA binding properties |
January |
2013 |
|
Enantiomeric separation of d-and l-lactic acid enantiomers by use of nanotubular cyclicpeptides: A DFT study |
September |
2013 |
|
Theoretical Study on the Structures, Stabilities and electronic properties of S2O52- Isomers in the Gas and Solution Phases |
January |
2013 |
|
Theoretical Study on the Mechanism and Kinetics of Acetaldehyde and Hydroperoxyl Radical Reaction |
January |
2013 |
|
Thermodynamic Study of Proton-Bond Dimers Formation in Atmospheric Pressure: An Experimental and Theoretical Study |
January |
2013 |
|
DFT, CBS-Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C1-C4) |
January |
2013 |
|
Theoretical Investigation of the Ability of Borazine-Melamine Polymer as a Novel Candidate for Hydrogen Storage Applications |
January |
2013 |
|
Boron oxide nanocapsules: DFT + Disp, MP2 and Monte Carlo simulation of gas storage capability |
January |
2013 |
|
DFT Study on the Different Oligomers of Glycerol (n= 1-4) in Gas and Aqueous Phases |
December |
2013 |
|
Protonation of Caffeine: A Theoretical and Experimental Study |
January |
2013 |
|
“DFT and MP2 Study of Low barrier Proton Transfer in Hydrazide Schiff Base Tautomers via Water Bridges and in the gas Phase |
August |
2013 |
|
Photo induced dissociation of amino acids free from thermal degradation effects: A case study applied to DL-Valine |
January |
2013 |
|
Acidity Constants of Some Sulfur Oxoacids in Aqueous Solution using CCSD and MP2 Methods |
January |
2013 |
|
Gas storage of simple molecules in boron oxide nanocapsules |
May |
2013 |
|
Theoretical Studies on Tautomerism of Imidazole-2-Selenone |
January |
2013 |
|
Synthesis, X-ray structure, electrochemistry, and theoretical studies of palladium(II) complex with a tetradentate bis(quinoline-2-carboxamide) ligand |
March |
2012 |
|
Two Dimensional Optogalvanic Spectroscopy |
March |
2012 |
|
Theoretical and Experimental Study of Valence Photoelectron Spectrum of DL- Alanine Amino Acid |
January |
2012 |
|
Temporal evolution of two-photon time-resolved optogalvanic signals of neon in the 600-630 nm region |
February |
2012 |
|
Unusual condensation of ethylene glycol with coordinated 1,10-phenanthroline-5,6-dione in [Ru(phen-dione)2Cl2] and its cyclometallated complex, [Ru(phpy-κ2N,C2′)(phen-diox)2](PF6) |
January |
2012 |
|
Thermodynamic properties of the freely jointed tangent homonuclear Yukawa chain fluid |
February |
2012 |
|
Computational and electrochemical studies on the redox reaction of (2,3dihydroxy phenyl)1,3dithiane in aqueous solution |
January |
2012 |
|
DFT investigation of endohedral boron oxide nanocapsules: Encapsulation of He, Ne, Ar, H, N, and Cl atoms |
February |
2012 |
|
Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology |
October |
2011 |
|
A new simple analytical expression for the average site-site radial distribution function of hard sphere chain fluid |
February |
2011 |
|
Intermolecular potential energy surface for CS2-CS2 System |
January |
2011 |
|
Influence of B, Ga and In impurities on the structure and electronic properties of alumina nanoball |
January |
2010 |
|
An analytical perturbed equation of state for hard chain fluids: Application to n- alkanes and n-perfluoroalkanes |
January |
2010 |
|
Conformational analysis and intramolecular/intermolecular interactions of N,N'- dibenzylideneethylenediamine derivatives |
June |
2010 |
|
Excixtation of 1S and 3S Metastable Helium Atoms to Doubly Excited States |
May |
2009 |
|
Two-photon time-resolved optogalvanic signal of Neon |
June |
2009 |
|
A new analytical perturbed equation of state for hard chain molecules with attractive potentials of variable range |
October |
2008 |
|
Fluids containing hard chain molecules with attractive potential of variable range: Extension to mixtures and heteronuclear chain fluids |
March |
2008 |
|
One and two photon laser optogalvanic spectroscopy of Neon in the 570 to 630 ( nm) region |
March |
2008 |
|
Spin-orbit activated interchannel coupling in the 3d photoionization of barium atoms |
October |
2007 |
|
Observation of the spin-orbit activated interchannel coupling in the 3d photoionization of cesium atoms |
August |
2006 |
|
Resonant Auger spectroscopy of metastable molecular oxygen |
February |
2006 |
|
Observation of the spin-orbit activated interchannel coupling in the 3d photoionization of Cesium atoms |
August |
2006 |
|
A New Analytical Expression for the Free Energy of Hard-Core Fluids |
January |
2003 |
