A novel hydrogen storage medium of Ca-coated B40: First principles study
Keywords: انرژی پیوند; Hydrogen storage; Binding energy; First principles; B40;
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Influence of different precursors on isobutene production from bio-ethanol over bifunctional Zn1Zr10Ox catalysts
Keywords: انرژی پیوند; BET; Brunauer-Emmett-Teller; BJH; Barrett-Joyner-Halenda; SBET; surface areas; VP; pore volume; DP; pore diameter; XRD; X-ray diffraction; FT-IR; Fourier transform infrared; Raman; Raman spectroscopy; CO2-TPD; temperature-programmed desorption with CO2; N
Molecular dynamics simulation on the interaction between polymer inhibitors and β-dicalcium silicate surface
Keywords: انرژی پیوند; MD simulation; β-dicalcium silicate; Polymer inhibitors; Binding energy; Radial distribution function;
Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions
Keywords: انرژی پیوند; DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr DFT functional; MP2; Møller-Plesset perturbation theory; Ab; amyloid beta peptide; IEFPCM; integral equation formalism of polarizable continuum model; ATP; adenosine triphosph
Wetting layer effect on impurity-related electronic properties of different (In,Ga)N QD-shapes
Keywords: انرژی پیوند; Wetting layer; QD; Binding energy;
Role of dopant Ga in tuning the band gap of rutile TiO2 from first principles
Keywords: انرژی پیوند; Electronic structure; Band gap; Density of states; Binding energy; Absorption spectra;
Effect of conduction band non-parabolicity on bound polaron fundamental state in GaN/InN core shell quantum dots
Keywords: انرژی پیوند; Core-shell quantum dots; Donor; Non-parabolicity; Binding energy; Phonons;
First principles study of P-doped borophene as anode materials for lithium ion batteries
Keywords: انرژی پیوند; P-doped borophene; Binding energy; Li storage; Anode materials; DFT;
S-doped carbon@TiO2 to store Li+/Na+ with high capacity and long life-time
Keywords: انرژی پیوند; Carbon spheres; Sulfur-doping; Capacitance effect; Sodium-ion batteries; Binding energy;
Synthesis, phase transition and analysis of high temperature AC conductivity of (C2H5NH3)2Cd0.5Cu0.5Cl4 perovskite
Keywords: انرژی پیوند; AC-conductivity; Hybrid perovskites; Conduction mechanism; Binding energy;
Effects of the temperature and pressure on the electronic and optical properties of an exciton in GaAs/Ga1âxAlxAs quantum ring
Keywords: انرژی پیوند; Exciton; Quantum ring; Temperature; Pressure; Binding energy; Interband emission energy;
Novel cocrystal of N-phthaloyl-β-alanine with 2,2-bipyridyl: Synthesis, computational and free radical scavenging activity studies
Keywords: انرژی پیوند; N-Phthaloyl-β-alanine; 2,2-Bipyridyl; Binding energy; Non-covalent interaction; DFT-D; DPPH radical scavenging activity; IC50 value;
Accurate DFT studies on crystalline network formation of a new Co(II) complex bearing 8-aminoquinoline
Keywords: انرژی پیوند; Cis-[Co(8-aq)2(NCS)2]; 8-Aminoquinoline; DFT-D; Non-covalent interaction; Binding energy;
Electronic states and optical properties of single donor in GaN conical quantum dot with spherical edge
Keywords: انرژی پیوند; Conical dot; Donor impurity; Binding energy; Photoionization cross-section; Absorption coefficient;
A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diyl)dibenzoic acid
Keywords: انرژی پیوند; Binding model; Time-dependent density functional theory; Weak interactions; TNP sensing; Photoinduced electron transfer; Binding energy;
In vivo anesthetic effect and mechanism of action of active compounds from Alpinia galanga oil on Cyprinus carpio (koi carp)
Keywords: انرژی پیوند; 1,8-Cineole; 4-Allylphenyl acetate; Methyl eugenol; Computational docking; GABAA benzodiazepine-binding site; AGO; Alpinia galanga oil; BZD; Benzodiazepine; GABAA; γ-Aminobutyric acid type A; NMDA; N-methyl-d-aspartate; ÎGbind; Binding energy; Ki; Inhib
Identification of inhibitor against H. pylori HtrA protease using structure-based virtual screening and molecular dynamics simulations approaches
Keywords: انرژی پیوند; HpHtrA; Homology modeling; Molecular dynamics; Virtual screening; Binding energy; Hydroxyl-piperidine; 4-aminopiperidine scaffold;
Pinning in high performance MgB2 thin films and bulks: Role of Mg-B-O nano-scale inhomogeneities
Keywords: انرژی پیوند; Magnesium diboride; Critical current density; Pinning; Nanostructure; DOS calculations; Binding energy;
Combining in silico and in vitro approaches to evaluate the acetylcholinesterase inhibitory profile of some commercially available flavonoids in the management of Alzheimer's disease
Keywords: انرژی پیوند; Alzheimer's disease; Binding energy; Inhibition constant; Amino acid residues; Molecular interactions;
Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study
Keywords: انرژی پیوند; Doping; Binding energy; Storage capacity; Stable;
Adsorption properties of fission gases Xe and Kr on pristine and doped graphene: A first principle DFT study
Keywords: انرژی پیوند; Noble gas adsorption; Doped graphene; Binding energy; Density functional theory; Nuclear waste management;
Theoretical insights into effects of molar ratios on stabilities, mechanical properties and detonation performance of CL-20/RDX cocrystal explosives by molecular dynamics simulation
Keywords: انرژی پیوند; CL-20/RDX cocrystal explosive; Mechanical properties; Binding energy; Detonation performance; Molecular dynamics;
Linear and nonlinear optical properties of a single dopant in strained AlAs/GaAs spherical core/shell quantum dots
Keywords: انرژی پیوند; Pressure; Core/shell; Single dopant; Binding energy; Optical properties; Refractive index; Absorption coefficient;
Research ArticleA DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)
Keywords: انرژی پیوند; Siderphore; Desferrithiocin; Binding energy; Stability constants; Complex formation;
XPS study of uranium-containing sodium-aluminum-iron-phosphate glasses
Keywords: انرژی پیوند; Binding energy; Oxidation state; Sodium aluminum iron phosphate glass; Uranium; X-ray photoelectron spectroscopy;
Heterosubstituted sumanene as media for hydrogen storage: A theoretical study
Keywords: انرژی پیوند; Sumanene; Hydrogen adsorption; Binding energy; Heterosubstitution; Physisorption;
Adsorption of hydrogen molecule on noble metal doped on oxygen-vacancy defect of anatase TiO2(101) surface: Periodic DFT study
Keywords: انرژی پیوند; Binding energy; Adsorption energy; Oxygen vacancy anatase TiO2(101) surface; Noble metal-doped defective TiO2; Periodic DFT;
Morphology control of lithium peroxide using Pd3Co as an additive in aprotic Li-O2 batteries
Keywords: انرژی پیوند; Lithium-oxygen battery; Rechargeability; Binding energy; Nucleation site; Pd3Co nanoparticle; Li2O2 toroid;
Comparison of hydrogen absorption in metallic and semiconductor single-walled Ge- and GeO2-doped carbon nanotubes
Keywords: انرژی پیوند; Hydrogen absorption; Binding energy; Metallic carbon nanotubes; Semiconductor carbon nanotubes; Ge; GeO2;
Optoelectronic and structural studies of a Ni(II) complex including bicyclic guanidine ligands: DFT calculations
Keywords: انرژی پیوند; NiCl2C14H26N6 complex; DFT-D; Binding energy; Nonâconventional HB; Structural and optoelectronic properties;
Silicon impacts on structure, stability and aromaticity of C20-nSin heterofullerenes (n = 1-10): A density functional perspective
Keywords: انرژی پیوند; Heterofullerene; NICS; Stability; Binding energy; Hydrogen storage;
Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction-A first-principles-based kinetic study
Keywords: انرژی پیوند; WGSR; water-gas shift reaction; DFT; density functional theory; BEP; Brønsted-Evans-Polanyi; TOF; turnover frequency; VASP; Vienna ab initio simulation package; GGA-PBE; generalized gradient approximation Perdew-Burke-Ernzerhof; NEB; Nudged Elastic Band;
Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1-12) clusters
Keywords: انرژی پیوند; ScBn clusters; Binding energy; Hydrogen storage; Absorption spectrum;
Structure and energetic characteristics of methane hydrates. From single cage to triple cage: A DFT-D study
Keywords: انرژی پیوند; Methane hydrates; Ice I fragment; Hydrogen bond energy; Encapsulation energy; Binding energy; Translational and librational frequencies;
Grain Boundary Segregation of Substitutional Solutes/Impurities and Grain Boundary Decohesion in BCC Fe
Keywords: انرژی پیوند; Grain boundary; impurity/solute atoms; binding energy; embrittling potency; molecular statics;
First principles study on HenV clusters in α-Fe bulk and grain boundaries
Keywords: انرژی پیوند; HenV; α-Fe; Grain boundary; Binding energy; Efficiency; First-principles;
He-V cluster nucleation and growth in α-Fe grain boundaries
Keywords: انرژی پیوند; Helium-vacancy cluster; Grain boundary; Iron; Interstitial; Monovacancy; Formation energy; Binding energy;
First-principles study of hydrogen storage on Li12F12 nano-cage
Keywords: انرژی پیوند; Hydrogen storage; Binding energy; Density functional theory; Li12F12 nano-cage;
Donor states in a semimagnetic Cd1âxinMnxinTe/Cd1âxoutMnxoutTe Double Quantum Well
Keywords: انرژی پیوند; Semimagnetic semiconductor; Double Quantum Well; Donor impurity location; Binding energy; Bound Magnetic Polaron; Magnetic field;
Tailoring the electronic properties of zigzag graphene nanoribbons via sp2/sp3 edge functionalization with H/F
Keywords: انرژی پیوند; Graphene nanoribbon; Fluorine; Binding energy; Electronic structure; Half metal; 73.22.Pr; 31.15.E-; 71.20.-b; 85.75.-d;
Exploring the pnicogen bond non-covalent interactions in 4-XPhNH2:PFnH3-n complexes (n = 1-3, X = H, F, CN, CHO, NH2, CH3, NO2 and OCH3)
Keywords: انرژی پیوند; PFnH3-n; Pnicogen bond; Binding energy; NBO; AIM; NMR; Dispersion;
On the binding energy and the charge symmetry breaking in A â¤Â 16 Î-hypernuclei
Keywords: انرژی پیوند; Î-hypernuclei; Binding energy; Charge Symmetry Breaking effect;
Influence of molar ratio of Sb/Zn on the crystal, electrical and optical properties of Sb-doped ZnO films
Keywords: انرژی پیوند; Sb-doped ZnO films; MOCVD; X-ray diffraction; Photoluminescence; Binding energy;
Computational investigation on structural and electronic properties of various metal complexes of (2,2â²;6â²,2â²,2â³-terpyridine)-4-mercaptobenzoic acid ligand
Keywords: انرژی پیوند; Terpyridine ligand; DFT; Binding energy; HOMO-LUMO gap; TiO2;
States of direct and indirect excitons in strained zinc-blende GaN/InGaN asymmetric quantum wells
Keywords: انرژی پیوند; Step quantum well; Strained systems; Direct and indirect exciton energy; Binding energy;
Donor binding energies in a GaN/ZnGeN2 quantum well
Keywords: انرژی پیوند; ZnGeN2; Donor; Binding energy; Quantum well; 00-01; 99-00;
A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2-4) with CH3S and CH2 radicals
Keywords: انرژی پیوند; Gold clusters; Methylene; Methylthiolate; Binding energy; Open shell complexes; Thermochemistry; DFT; CCSD(T);
Helium like impurity in CdTe/ Cd1-xMnxTe semimagnetic semiconductors under magnetic field: Dimensionality effect on electron - Electron interaction
Keywords: انرژی پیوند; Semimagnetic quantum well; Quantum well wire; Quantum dot; Magnetic field; Helium like impurity; Coulomb interaction; Binding energy;
First principles study of elemental mercury (Hg0) adsorption on low index CoMnO3 surfaces
Keywords: انرژی پیوند; Elemental mercury; Electronic structure; PDOS; Density functional theory; Binding energy;
Molecular modelling and quantum biochemistry computations of a naturally occurring bioremediation enzyme: Alkane hydroxylase from Pseudomonas putida P1
Keywords: انرژی پیوند; Alkane hydroxylase; Pseudomonas putida P1; 3-D homology modelling; Binding energy; Quantum chemistry approach;