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Welcome to Hossein Farrokhpour

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Office : Chemistry Department Email : farrokhphossein@gmail.com ; h-farrokh@cc.iut.ac.ir Phone : +98 311 3913243 Fax : +98 311 3913252 Web Site : Hossein Farrokhpour

Professor

Research Fields : Atomic and molecular spectroscopy (Experimental)

Quantum mechanics and computational chemistry (Theoretical)

Statistical mechanics

Teaching

Recent Publications

Intermolecular hydrogen bonding in DNA base pairs interacting with different numbers of bare and hydrated Li+: NBO, QTAIM, and computational spectroscopic studies

Fabrication and photo/electrochemical properties of cobalt-manganese binary metal sulfides deposited on titania nanotubes: Efficient and stable photoelectrodes for photo-assisted charging supercapacitors

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

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

Substrate-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry of Some Small Biomolecules Using TiO2-Nanotubes: The Effect of Nanotube …

Orbital histiocytosis and fibrohistiocytosis: the clinicopathological characteristics of 117 patients, over a decade of experience

Simultaneous Immunomodulation and Tissue Protection on the Rheumatoid Arthritis Models Using a Tragacanth Frankincense-Based Core–Shell Nanostructure

Preparation of Iron and Chromium Co-Doped TiO2 Nanotubes and Study of Their Photoelectrochemical Properties

Electrocatalytic and photocatalytic activity of a nickel (II) quinacridone complex

Preparation of photo-rechargeable asymmetric supercapacitors using S,W-codoped titania: Experimental and theoretical insights

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

The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study

A combined experimental and theoretical study of RuO 2/TiO 2 heterostructures as a photoelectrocatalyst for hydrogen evolution

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 …

Imine-linked covalent organic framework with a naphthalene moiety as a sensitive phosphate ion sensing

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

Theoretical study of the mechanism of Te (g) + 3F2 (g)→TeF6 (g)

Fast and selective determination of the gasodor S-free using ion mobility spectrometer equipped with corona discharged ionization source: Theoretical study, experimental …

Interaction between the Human OX2 Orexin Receptor and Suvorexant and Some of Its Analogues: SAPT (DFT) Interaction Energy Decomposition Analysis

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 …

Be2C monolayer as an efficient adsorbent of toxic volatile organic compounds: theoretical investigation

Application of cyclometalated rhodium (III) complexes as therapeutic agents in biomedical and luminescent cellular imaging

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

Li+ and Na+ attachment to some dipeptides via LDI-TOF mass spectrometry: Fragmentation patterns

A DFT study of the water-splitting photocatalytic properties of pristine, Nb-doped, and V-doped Ta3N5 monolayer nanosheets

A facile method for sample preparation of ore for quantitative analysis by laser desorption ionization-time of flight mass spectrometry using an internal standard

Electrocatalytic property, anticancer activity, and density functional theory calculation of [NiCl (P^ N^ P)] Cl. EtOH

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 …

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

Dinuclear Nickel(II) and Copper(II) Complexes of 8‐Quinoline‐1H‐pyrazole‐3‐carboxamide: Crystal Structure, Magnetic Properties, and DFT Calculations

Pd/Cu-Free Cobalt-Catalyzed Suzuki and Heck Using Green Bio-Magnetic Hybrid and DFT-Based Theoretical Study

Tautomerism in carbohydrate-derived salicylidene schiff bases: Solution, solid-state, and theoretical investigations

A comparative theoretical study of the chiral discrimination of phenylalanine enantiomers by the cyclic peptides with different sizes as discriminating agents: A DFT study

Theoretical study of the vapochromic properties of a mononuclear Pd (II) complex with piroxicam ligands for the detection of the vapor of several solvents

Water-vapochromic behavior of a mononuclear Pd (II) complex of piroxicam: A DFT and TD-DFT study

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

Mechanistic insight into the hydrogenation of acetylene on the Pd2/g-C3N4 catalyst: effect of Pd clustering on the barrier energy and selectivity

Pd/Cu-Free cobalt-catalyzed Suzuki and Heck using green bio-magnetic hybrid and DFT-based theoretical study

A TD-DFT study of the excited dissociative electronic states of the DNA nucleobases bound to Li+

Theoretical investigation of the water splitting photocatalytic properties of pristine, Nb and V doped, and Nb-V co-doped (1 1 1) TaON nanosheets

Electrocatalytic cleavage of a carbon–chlorine bond by Re (IV)–chloro complex: a mechanistic insight from DFT

Enhancement of photocatalytic oxidation of benzyl alcohol by edge-functionalized modified carbon nitride: A DFT evaluation

Effect of sacrificial agents on the photoelectrochemical properties of titanium dioxide co-doped with tungsten and manganese as new visible light active

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

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 …

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 …

Electrocatalytic property, anticancer activity, and density functional theory calculation of [NiCl (P boolean AND N boolean AND P)] Cl. EtOH

The Role of Delocalization Energy on Superhalogen Property: The Electron Affinity of MnXn-, MnX2n-, and MnX3n- (X=O, S, and Se)

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 …

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

Adenine dimer on the pure and bimetallic nanosurfaces of Au and Ag metals:Hydrogen bonding on metal nanosurfaces

Ionization of adenine in the presence of Na+ in the gas phase and water

Mechanism of lithiation of amino acids in aqueous solutions: A laser desorption/ionization-time-of-flight mass spectrometry and theoretical study

A naphthylamide based fluorescent probe for detection of Al3+, Fe3+, and CN− with high sensitivity and selectivity

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 …

Theoretical insights into the electron affinity of manganese superhalogen compounds; NBO, QTAIM and energy decomposition analysis

Interaction of Novel Ni2+, Cu2+ and VO2+ Complexes of a Tridentate Schiff Base Ligand with DNA, BSA and their Cytotoxic Activity

Surface modification of alumina with P 2 O 5 and its application in 2-octanol dehydration

Selective photocatalytic oxidation of benzyl alcohol at ambient conditions using spray-dried g-C3N4/TiO2 Granules

Photoelectrochemical performances of Fe2O3 nanotube films decorated with cadmium sulfide nanoparticles via photo deposition method

Carboxamide derivatives as new corrosion inhibitors for mild steel protection in hydrochloric acid solution

Fabrication of Pd/WO3 colloidal nanoparticles by laser ablation in liquid of tungsten for optical hydrogen detection

Humidity effect on the drift times of the reactant ions in ion mobility spectrometry

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 …

Diastereomeric discrimination by achiral substances: the effect of diverse ions in the stability of amphi-ionophore cystine-based cyclopeptide stereoisomers

Facile and green synthesis of copper nanoparticles loaded on the amorphous carbon nitride for the oxidation of cyclohexane

Theoretical Evaluation of One-Pot Synthesis of Aliphatic PNP Pincer Ligands

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

Effects of platinum photodeposition time on the photoelectrochemical properties of Fe2O3 nanotube electrodes

A comparative study of the counterion effect on the perrhenate-catalyzed deoxydehydration reaction

Fabrication of tungsten-iron-doped TiO 2 nanotubes via anodization: new photoelectrodes for photoelectrochemical cathodic protection under visible light

Directional affinity of a spherical Gold nanoparticle for the adsorption of DNA bases

The effect of the diameter of cyclic peptide nanotube on its chirality discrimination

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

Extended light absorption and enhanced photoelectrochemical activity of palladium‐decorated hematite nanotubes prepared by photodeposition method

Investigation of segment effects in improving thermodynamic modeling of some aliphatic esters: modified perturbed LYIR model

Molecular dynamics simulation of the hydration of adenosine phosphates

The adsorption of small size Pd clusters on a g-C3N4 quantum dot: DFT and TD-DFT study

Thermochemistry of the reaction of solvated sodium ion clusters with thymine in the gas phase: an example of the reaction in microcosmic environment

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

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 …

A generalised perturbation-based equation of state for thermodynamic modelling of fluids over a wide range of density

Study of the catalytic activity of nano-coating CuC2O4 on tne thermodynamic parameters of thermal decomposition of ammonium perchlorate

Investigation of simultaneous formation of nano-sized CuO and ZnO on the thermal decomposition of ammonium perchlorate for composite solid propellants

Utilization of CO2 as a carbon source for production of CO and syngas using a ruthenium (II) electrocatalyst

Immobilization of gold nanoparticles on folate-conjugated dendritic mesoporous silica-coated reduced graphene oxide nanosheets: a new nanoplatform for curcumin pH-controlled …

ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer

The effect of the hydrogen fluoride chain on the aromaticity of C6H6 in the C6H6···(HF)1–4 complexes

Stabilization of DOPA Zwitterions on Laser-Generated Gold Nanoparticles: ONIOM Computational Study of the Charge-Dependent Structural and Electronic Changes of DOPA Adsorbed on …

A Comparative Study between Co‐ and CoFe2O4‐NPs Catalytic Activities in Synthesis of Flavone Derivatives; Study of Their Interactions with Estrogen Receptor …

Synthesis, characterization and spectroscopic studies of nickel (II) complexes with some tridentate ONN donor Schiff bases and their electrocatalytic application for oxidation …

Synthesis and spectroscopic characterization study of new palladium complexes containing bioactive O, O-chelated ligands: Evaluation of the DNA/protein BSA interaction, in …

Theoretical studies on the thermodynamics and kinetics of one-pot synthesis of aromatic PCP and PNP pincer ligands

Ionization of the Conformers of cis Nanotubular Cyclic Peptides in the Gas Phase: Effect of Size and Conformation on Ionization

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 …

A Comparison of Catalytic Effect of Nano‐Mn3O4 derived from MnC2O4.2H2O and Mn(acac)3 on Thermal Decomposition of Ammonium Perchlorate

Cyclic peptide nanocapsule as ion carrier for halides: a theoretical survey

A fluorometric aptasensor for methamphetamine based on fluorescence resonance energy transfer using cobalt oxyhydroxide nanosheets and carbon dots

The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H 2 and H 2 O: DF-SAPT (DFT) calculation

Alkali halides based on nano-alumina as positive and negative ion source for ion mobility and mass spectrometry

Urea changes oocyte competence and gene expression in resultant bovine embryo in vitro

The dependence of the size of confined water fluid molecules on the radius of carbon nanotube

Detection of explosives using negative ion mobility spectrometry in air based on dopant-assisted thermal ionization

Au-Pd@g-C3N4 as an Efficient Photocatalyst for Visible-Light Oxidation of Benzene to Phenol: Experimental and Mechanistic Study

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 …

Combined Experimental and Computational Study of the In Situ Adsorption of Piroxicam Anions on the Laser-Generated Gold Nanoparticles

Stabilized gold nanoparticles by laser ablation in ferric chloride solutions

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

Correlation of isothermal compressibility coefficient and reduced bulk modulus of dense fluids using perturbed linear Yukawa isotherm regularity

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 …

Transport behavior of the enantiomers of lactic acid through the cyclic peptide nanotube: Enantiomer discrimination

Modeling of the n–alkane homologous series in the range of C6 to C20 using linear Yukawa isotherm regularity (LYIR)

Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents

Average drift time and average mobility in ion mobility spectrometry

Dicationic ionic liquids/heteropoly acid composites as heterogeneous catalysts for cyclohexene oxidation with molecular oxygen under solvent-free condition: Insights from …

Absorption spectra of small helium Nano clusters (4Hen; n= 2–29) and characterization of their low-lying excited states

Perrhenate-catalyzed deoxydehydration of a vicinal diol: a comparative density functional theory study

Modeling the p–v–T behavior of furfural compounds using perturbed linear Yukawa isotherm regularity

In situ formation of MxOy nano-catalysts (M= Mn, Fe) to diminish decomposition temperature and enhance heat liberation of ammonium perchlorate

A mononuclear Ru (II) complex with meloxicam: DNA-and BSA-binding, molecular modeling and anticancer activity against human carcinoma cell lines

Ionization of vitamin B6 in the gas phase and water: Theoretical study

van der Waals DFT ONIOM study of the adsorption of DNA bases on the Cu (111) nanosurface

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 …

Development of highly selective and sensitive fluorimetric label-free mercury aptasensor based on cysteamine@ CdTe/ZnS quantum dots, experimental and theoretical investigation

Effect of helium nanoclusters on the spectroscopic properties of embedded SF6: Ionization, excitation and vibration

Theoretical study on the adsorption and relative stability of conformers of l-ascorbic acid on γ-alumina (100) surface

Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes

Constants of explosive limits

Adsorption modes of 1, 3-thiazol-2-amine on the TiO 2 (001) and (101) anatase surfaces

Electrocatalytic reduction of CO2 to CO in the presence of a mononuclear polypyridyl ruthenium (II) complex

Synthesis, structure, DNA/protein binding, and cytotoxic activity of a rhodium (III) complex with 2, 6-bis (2-benzimidazolyl) pyridine

Towards new thermodynamic regularities for dense fluids based on the effective attraction pair potential via the perturbation theory

A comparative MP2 study between water-and acid-assisted proton transfer: allophanic acid as a case of study

A new force field for the adsorption of H2, O2, N2, CO, H2O, and H2S gases on alkali doped carbon nanotubes

Regioselective Heck reaction catalyzed by Pd nanoparticles immobilized on DNA-modified MWCNTs

Linear Yukawa Isotherm Regularity for dense fluids derived based on the perturbation theory

In situ generation of the gold nanoparticles–bovine serum albumin (AuNPs–BSA) bioconjugated system using pulsed-laser ablation (PLA)

An experimental and quantum chemical study on the non-covalent interactions of a cyclometallated Rh (III) complex with DNA and BSA

Experimental and ONIOM computational evaluation of DNA-and BSA-binding and cytotoxic activity of a mononuclear Pd (II) complex with piroxicam

Enantiomeric discrimination of leucine enantiomers by nanotubular cyclic peptides: DFT and ONIOM calculation of the absorption spectra of guested enantiomers

The potential energy surface for interaction of second excited state of CS2 (VB2) with Ar by using the equation-of-motion coupled cluster theory

Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity

Ionization energies, electron affinities, and binding energies of Li-doped gold nanoclusters

Intermolecular interaction of guanidine and 2H-tetrazole: Enthalpy formation of guanidinium tetrazolate in the gas phase

Electrocatalytic reduction of CO 2 to CO by a mononuclear ruthenium (ii) complex

Gas Permeation, Thermal, Mechanical and Biodegradability properties of Novel Bionanocomposite Polyimide/Cellulose/TiO2 Membrane

New potential energy surface and rovibrational spectra of Ar⋯ HCl complex: An ab initio study

Kinetics, mechanism and thermodynamics of reactions of Hydrazine with CH3 and OOH radicals

Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase: Theoretical study

Ionization of vitamin C in the gas phase: Theoretical Study

Galvanic exchange at layered doubled hydroxide/N-doped graphene as an in-situ method to fabricate powerful electrocatalysts for hydrogen evolution reaction

Investigation of the in situ generation of oxide-free copper nanoparticles using pulsed-laser ablation of bulk copper in aqueous solutions of DNA bases

The effect of deformation and intermolecular interaction on the absorption spectrum of 5-aminotetrazole and hydrazine: A computational molecular spectroscopy study on …

Surface modification of γ-alumina by NaNO2, NaNO3, HNO2, HNO3 and H2SO4: A DFT-D approach

Effect of Laser Shock Peening on surface properties and residual stress of Al6061-T6

Sodium affinity of caffeine and adenine: the effect of microsolvation and electrostatic field of solvent on the sodium affinity

Theoretical Modeling of the Chirality Discrimination of Enantiomers by Nanotubular Cyclic Peptides using Gas Phase Photoelectron Spectroscopy: An ONIOM Spectroscopic Calculations

Synthesis and characterization of the P, C-palladacycles with bridging and chelating dinitrogen ligands and ONIOM calculations on the pyrazine-bridged organometallic polymers …

Green, efficient and large-scale synthesis of benzimidazoles, benzoxazoles and benzothiazoles derivatives using ligand-free cobalt-nanoparticles: as potential anti-estrogen …

Direct Fabrication of Au/Pd(II) Colloidal Core-Shell Nanoparticles by Pulsed Laser Ablation of Gold in PdCl2 Solution

Theoretical study on the mechanism and kinetics of atmospheric reactions C n H2n+ 2+ NH2 (n= 1–3)

Ab initio intermolecular potential energy surface of Ne··· NCCN van der Waals complex: effect of the place of midbond function on the interaction

Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study

A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes

Mono-and binuclear orthopalladated complexes of phosphorus ylides containing nitrogen, phosphorus or bridging diphosphine ligands: Self-assembly, theoretical calculations and …

Adsorption of small gas molecules on B36 nanocluster

A Simple Method for Estimating the Absolute Solvation Free Energy of Monovalent Ions in Different Solvents

Protein-ligand interaction study of signal transducer smoothened protein with different drugs: Molecular docking and QM/MM calculations

Immobilization of cobalt (III) Schiff base complexes onto Montmorillonite-K10: Synthesis, experimental and theoretical structural determination

Dissociation, absorption and ionization of some important sulfur oxoanions (S2On2− n= 2, 3, 4, 6, 7 and 8)

Ab initio study of the Ar–CS2 (V1B2) intermolecular potential surface: effect of van der Waals interaction on the emission of CS2 molecule

Structures and Photoelectron Spectra of Helium Nano Clusters

Gas phase ionization energies of some important unsaturated steroids

Facile synthesis of Pt–Pd@ Silicon nanostructure as an advanced electrocatalyst for direct methanol fuel cells

Simple and water-assisted tautomerism in succinimide

Selective Complexation of S‐block Cations with Nanotubular Silk Type Cyclopeptides: A DFT Study

Design of novel potential aromatase inhibitors via hybrid pharmacophore approach: docking improvement using the QM/MM method

Corona discharge ionization of paracetamol molecule: Peak assignment

Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds

Kinetics, mechanism and thermodynamics of reactions of CH3NHNH2 with OOH

Experimental and theoretical spectroscopic study and structural determination of nickel (II) tridentate Schiff base complexes

Photoreduction of CO 2 to CO by a mononuclear Re (i) complex and DFT evaluation of the photocatalytic mechanism

New Zn (II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn (II) in disulfide thiolate-exchange

Theoretical studies of urea adsorption on single wall boron-nitride nanotubes

G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines

Computational and experimental study on the electrocatalytic reduction of CO 2 to CO by a new mononuclear ruthenium (ii) complex

Effect of hydration on the stability and tautomerisms of different isomers of uracil

Effect of hydration on the kinetics of proton-bound dimer formation: experimental and theoretical study

Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers

Ab initio intermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes

Core photoionization of the argon dimer in the photon-energy range of 255–340 eV studied by a photoelectron-photoion-photoion coincidence technique

Theoretical study on the isomerization and tautomerism in barbituric acid

Ionization energies and photoelectron spectra of fat-soluble vitamins in the gas phase: a theoretical study

The excited-states intermolecular potential energy surfaces of the Ar–CS2 van der Waals complex: Ab initio study

Ag/Pd core-shell nanoparticles by a successive method: Pulsed laser ablation of Ag in water and reduction reaction of PdCl2

Approach for Predicting the Standard Free Energy Solvation of H+ and Acidity Constant in Nonaqueous Organic Solvents

DFT study on the isomerization and tautomerism in vitamins B3 (niacin), B5 (pantothenic acid) and B7 (biotin)

Theoretical study on the small carbon nano-ladders

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

Experimental and theoretical study of the kinetic of proton transfer reaction by ion mobility spectrometry

Theoretical study on the mechanism and kinetics of atmospheric reactions NH2OH+ OOH and NH2CH3+ OOH

Symmetry adapted cluster–configuration interaction calculation of the photoelectron spectra of famous biological active steroids

Reply to comments on ‘Valence ionization of l-proline amino acid: Experimental and theoretical study’

Intramolecular H-transfer in CH 2 OO and cis-HO 3

DFT and MP2 Study of Intermolecular Interaction of 5‐Aminotetrazole and Hydrazine: Enthalpy of Formation of Hydrazinium 5‐Aminotetrazolate in the Gas Phase

Prediction of acidity constants of some important selenium oxoacids in aqueous solution by computational techniques

Ab initio Intermolecular Potential Energy Surface for Argon-Cyanogen Complexes

A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals

IR and UV spectroscopic analysis of C20 carbon nanostructures

Design, Construction and Calibration of a Laser Ionization Time-of-Flight Mass Spectrometer

A differential pulse voltammetric sensor for determination of glutathione in real samples using a Trichloro (terpyridine) ruthenium (III)/Multiwall carbon nanotubes modified …

Theoretical investigation of the borazine–melamine polymer as a novel candidate for hydrogen storage applications

UV-VIS, NMR and FT-IR spectra of tautomers of vitamin C: experimental and DFT calculations

DFT study on the isomerization in vitamin B6

DFT Study on the Different Oligomers of Glycerol (n= 1-4) in Gas and Aqueous Phases

Boron oxide nanocapsules: DFT + Disp, MP2 and Monte Carlo simulation of gas storage capability

Protonation of Caffeine: A Theoretical and Experimental Study

“DFT and MP2 Study of Low barrier Proton Transfer in Hydrazide Schiff Base Tautomers via Water Bridges and in the gas Phase

Photo induced dissociation of amino acids free from thermal degradation effects: A case study applied to DL-Valine

Gas storage of simple molecules in boron oxide nanocapsules

Acidity Constants of Some Sulfur Oxoacids in Aqueous Solution using CCSD and MP2 Methods

Theoretical Studies on Tautomerism of Imidazole-2-Selenone

Theoretical study on keto-enol tautomerism and isomerization in pyruvic acid

Theoretical studies on the tautomerism of tetrazole selenone

Valance Ionization of L-Proline Amino acid: Experimental and Theory

Ab initio intermolecular potential energy surfaces for the He-CS2, Ne-CS2 and Ar-CS2 Complexes

Photoelectron Spectra of some important Biological molecules: Symmetry adapted configuration interaction study

Enantiomeric separation of d-and l-lactic acid enantiomers by use of nanotubular cyclicpeptides: A DFT study

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

Theoretical Study on the Structures, Stabilities and electronic properties of S2O52- Isomers in the Gas and Solution Phases

Theoretical Study on the Mechanism and Kinetics of Acetaldehyde and Hydroperoxyl Radical Reaction

Photo-dissociation/Ionization of Proline; Theoretical and Experimental Study

Thermodynamic Study of Proton-Bond Dimers Formation in Atmospheric Pressure: An Experimental and Theoretical Study

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)

Theoretical Investigation of the Ability of Borazine-Melamine Polymer as a Novel Candidate for Hydrogen Storage Applications

Thermodynamic properties of the freely jointed tangent homonuclear Yukawa chain fluid

Computational and electrochemical studies on the redox reaction of (2,3dihydroxy phenyl)1,3dithiane in aqueous solution

DFT investigation of endohedral boron oxide nanocapsules: Encapsulation of He, Ne, Ar, H, N, and Cl atoms

Potential Energy Surfaces of He-CS2, Ne-CS2 and Ar-CS2 Dimers : Second Virial Coefficient and Vibrational Energy Levels

Synthesis, X-ray structure, electrochemistry, and theoretical studies of palladium(II) complex with a tetradentate bis(quinoline-2-carboxamide) ligand

DFT Study of Kinetics and Thermodynamics of Proton – Bound Dimer Formation of Methyl Isobutyle Ketone and 2, 4- Dimethyle Pyridine

Two Dimensional Optogalvanic Spectroscopy

Photoelectron Spectra of Oxyacids of Nitrigen in Gas Phase and Solution

Theoretical and Experimental Study of Valence Photoelectron Spectrum of DL- Alanine Amino Acid

Temporal evolution of two-photon time-resolved optogalvanic signals of neon in the 600-630 nm region

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)

Monomer and dimer structures of N,N dibenzyledeneethylenediamine derivatives: DFT, NBO and MO studies

Ionic and Excited States of Hypoxanthine, Xanthine and Caffeine: A Theoretical Calculation of UV- photoelectron and Absorption Spectra using SAC/SAC-CI Method

Intermolecular potential energy surface for CS2-CS2 System

Valance Photoelectron Spectroscopy of DL-Valine Amino-Acid

Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology

Ionization and Excitation of Free Atoms, Molecules and Clusters Using Synchrotron Radiation

A new simple analytical expression for the average site-site radial distribution function of hard sphere chain fluid

Valance Photoelectron Spectroscopy of DL-Alanine Amino-Acid

Formation of Proton-bound Dimers in Atmospheric Pressure, A Thermodynamics Study

An Analytical Expression for the Average Site-Site Radial Distribution Function of Hard Sphere Chain Fluid

Two-Dimensional High Resolution Optogalvanic Spectroscopy

An Analytical Perturbed Equation of State for Hard Chain Fluids: Modeling P-V-T Behavior of Short n-Alkanes and n-Perfluoroalkanes

Conformational analysis and intramolecular/intermolecular interactions of N,N'- dibenzylideneethylenediamine derivatives

Thermodynamic Study of Proton-Bond Dimer Formation Reaction in Gas Phase

Novel C20 Carbon Nanostructures: Scanning Tunneling Microscopy (STM), Electronic Structure, Vibrational and UV Spectroscopic Analysis

Conformational Analysis and Experimental Single Crystal X-ray of N,N Dibenzyledeneethylenediamine Derivatives

Influence of B, Ga and In impurities on the structure and electronic properties of alumina nanoball

The Study of Two Photon in Neon in 600-630 nm Region

An analytical perturbed equation of state for hard chain fluids: Application to n- alkanes and n-perfluoroalkanes

Study of Doubly Excited States of Helium-Excitation of 1/3S Metastable Helium Atoms

Two Photon Time Resolved Optogalvanic Signals of Neon

Two-photon time-resolved optogalvanic signal of Neon

One and Two-Photon Laser Optogalvanic Spectroscopy of Neon in the 570 to 626 nm Region

Excixtation of 1S and 3S Metastable Helium Atoms to Doubly Excited States

Angular Effects in Autoionization of 3P Doubly Excited States in He

Intermolecular Potential Energy Surface for CS2-CS2 System

Investigation of R-Dependence of the Electronic Transition Moment for K® P* Excitation and K-shell Ionization for O2 and CO Molecules

Spin-Orbit Activated Interchannel Coupling in 3d Photoionization of Barium Atoms

One and two photon laser optogalvanic spectroscopy of Neon in the 570 to 630 ( nm) region

A New Analytical Perturbed Equation of State for Hard Chain Fluids with Attractive Potential of Variable Range

Fluids Containing Hard-Chain Molecules with Attractive Potential of Variable Range: Extension to mixtures and Heteronuclear Chain Fluids

A new analytical perturbed equation of state for hard chain molecules with attractive potentials of variable range

Wavelength Calibration of the Dye Laser using Optogalvanic Spectroscopy

Fluids containing hard chain molecules with attractive potential of variable range: Extension to mixtures and heteronuclear chain fluids

Excitation of Helium from Singly Excited Singlet and Triplet Metastable States to Doubly Excited States

High-Resolution Study of the Doubly Excited States of Helium–excitation of 1/3S Metastable Helium Atoms

Spin-Orbit Activated Interchannel Coupling in the 3d Photoionization of Barium Atoms

A Proposed Experiment for Excitation of the Metastable Helium Atom (1,3S) to Doubly Excited States

Spin-orbit activated interchannel coupling in the 3d photoionization of barium atoms

Optogalvanic Spectroscopy

Optogalvanic Spectroscopy

Spin-Orbit Activated Interchannel Coupling in the Core Photoionization of Atoms

Resonant Auger spectroscopy of metastable molecular oxygen

Observation of the spin-orbit activated interchannel coupling in the 3d photoionization of Cesium atoms

Observation of the spin-orbit activated interchannel coupling in the 3d photoionization of cesium atoms

Observation of the Spin-Orbit Activated Inter-channel Coupling in the 3d Photoionization of Cesium Atoms

Gas Phase Photoemission Beamline at Elettra: Status of the Project

Resonant Auger and Ultrafast Dissociation of Small Organic Molecules at the Oxygen K-Edge

The Gas Phase Photoemission Beamline: A Facility for Atomic, Molecular and Chemical Research

Femtochemistry, Atomic-Scale Dynamics of the Chemical Bond

K-Shell Ionization of O2 Molecule in its Metastable (a1Dg) state

Resonant Auger Spectroscopy of Metastable Molecular Oxygen

Ultrafast Dissociation of Methanol and Formic Acid at the Oxygen K-edge

Introduction of the Synchrotron Light Laboratory at Elettra and Research Activities in the Gas-Phase Photoemission Beamline at Elettra

A New Analytical Expression for Free-energy of Hard-core Fluids

Research Activities in the Gas-Phase Photoemission Beamline at Elettra

A New Analytical Expression for the Free Energy of Hard-Core Fluids

Analytical Expression for Thermodynamic Properties of some Hard core Fluids

Deriving a New Modified van der Waals Equation of State for Supercritical Fluids

Deriving a New Equation of State Based on the Classical Statistical Mechanics

Chemical Oscillations