دانلود مقالات ISI درباره DFT، تابع تابعی چگالی + ترجمه فارسی

Molecular modelling and simulations in cancer research

Keywords: DFT، تابع تابعی چگالی; AIMD, ab initio molecular dynamics; AEP, asparagine endopeptidase; ALK, anaplastic lymphoma kinase; BD, Brownian dynamics; CPMD, Car–Parrinello molecular dynamics; DFT, density functional theory; DPD, dissipative particle dynamics; ENM, elastic network mo

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2013 سفارش ترجمه

Recent developments in the chemistry of homoleptic azido complexes of the main group elements

Keywords: DFT، تابع تابعی چگالی; A, anion; Bpy, 2,2′-bipyridine; 4,4′-bpyH2, 4,4′-bipyridinium; C, cation; DFT, density functional theory; dmso, dimethylsulfoxide; E, element of group 13, 14, 15, 16 or 17; lp, nonbonding electron pair (lone pair); mes, 2,4,6-trimethylphenyl; PPN, bis(tri

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2013 سفارش ترجمه

Light harvesting with Earth abundant d-block metals: Development of sensitizers in dye-sensitized solar cells (DSCs)

Keywords: DFT، تابع تابعی چگالی; AM, air mass; bpy, 2,2′-bipyridine; DFT, density functional theory; DSC, dye-sensitized solar cell; ff, fill factor; FTO, fluorine-doped tin oxide; HOMO, highest occupied molecular orbital; Isc, short circuit current (short circuit photocurrent); IPCE, in

دانلود رایگان متن کامل مقاله ISI 18 صفحه سال انتشار : 2013 سفارش ترجمه

Cyclopentadienyl and related complexes of the group 6 elements having metal–metal triple bonds: Synthesis, structure, bonding and reactivity

Keywords: DFT، تابع تابعی چگالی; AIM, atoms in molecules; BO, bond order; bcp, bond critical point; Cp, η5-C5H5; Cp*, η5-C5Me5; Cp′, η5-C5H4Me; CpBz, η5-C5(CH2Ph)5; Cp#, η5-C5RxH5−x; Cy, cyclohexyl; DFT, density functional theory; diglyme, bis(2-methoxyethyl) ether; dmpm, bis(dimethylpho

دانلود رایگان متن کامل مقاله ISI 49 صفحه سال انتشار : 2013 سفارش ترجمه

Catalytic properties of nickel bis(phosphinite) pincer complexes in the reduction of CO2 to methanol derivatives

Keywords: DFT، تابع تابعی چگالی; HBcat, catecholborane; DFT, density functional theory; tBu, tert-butyl; iPr, isopropyl; cPe, cyclopentyl; DMAP, 4-dimethylaminopyridine; 9-BBN, 9-borabicyclo[3.3.1]nonane; HBpin, pinacolborane; TON, turnover numberNickel; Pincer complex; Carbon dioxide; R

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2012 سفارش ترجمه

Quantum chemical and experimental studies on polymorphism of antiviral drug Lamivudine

Keywords: DFT، تابع تابعی چگالی; DFT, density functional theory; HIV, human immunodeficiency virus; FTIR, Fourier transform infrared; NMR, nuclear magnetic resonance; RHF, restricted Hartree Fock; TGA, thermogravimetric analysis; GIAO, gauge including atomic orbital; DTGS, deutrated tri

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2012 سفارش ترجمه

The effect of metal binding on the characteristic infrared band intensities of ligands of biological interest

Keywords: DFT، تابع تابعی چگالی; aa, amino acid; APT, atomic polar tensor; DFT, density functional theory; CT, charge transfer; IR, infraredIR intensities; DFT calculations; Metal–ligand interactions; Metal binding

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2012 سفارش ترجمه

The effect of 2-hydroxypropyl-β-cyclodextrin on the excited triplet state of promazine and chlorpromazine

Keywords: DFT، تابع تابعی چگالی; BP, benzophenone; CDs, cyclodextrins; CPZ, chlorpromazine hydrochloride; DFT, Density Functional Theory; HPC, 2-hydroxypropyl-β-cyclodextrin; PBS, phosphate buffer solution; PH, phenothiazine; PZ, promazine hydrochloride; TCA, tricyclic antidepressants; T

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2012 سفارش ترجمه

Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I): Ab initio and DFT calculations

Keywords: DFT، تابع تابعی چگالی; HF, Hartree Fock; DFT, density functional theory; B3LYP, Becke (3) Lee–Yang–Parr parameter functional; PA, polyacetylene; PAs, substituted polyacetylene; Egap, energy gap (EHOMO – ELUMO); HOMO, highest occupied molecular orbital; LUMO, lowest unoccupied m

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2012 سفارش ترجمه

Dynamic water networks in cytochrome cbb3 oxidase

Keywords: DFT، تابع تابعی چگالی; HCO, heme-copper oxidase; MD, molecular dynamics; PLS, proton-loading site; CcO, cytochrome c oxidase; DFT, density functional theory; CcP, cytochrome c peroxidase; pT, proton-transferProton channel; Proton pumping; cbb3-type cytochrome c oxidase; Continu

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2012 سفارش ترجمه

Theoretical investigation of interaction between psoralen and altretamine with stacked DNA base pairs

Keywords: DFT، تابع تابعی چگالی; DNA, Deoxyrebonucleic acid; ALT, Altretamine; PSO, Psoralen; ICL, Interstrand Cross Link; DFT, Density Functional Theory; DFTB, Density Functional based Tight Binding method; Vdw-DT, Van der Waals density functional; HF, Hartree Fock Method; B3LYP, Becke'

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2012 سفارش ترجمه

Mn–Na2WO4/SiO2 as catalyst for the oxidative coupling of methane. What is really known?

Keywords: DFT، تابع تابعی چگالی; C2, ethane + ethylene; C2+, ethane + ethylene + higher hydrocarbons; DFT, Density Functional Theory; EDX, Energy Dispersive X-Ray Spectroscopy; EPR, Electron Paramagnetic Resonance; GHSV, gas hourly space velocity; IR, infrared; OCM, oxidative coupling of

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2012 سفارش ترجمه

High-valent [MnFe] and [FeFe] cofactors in ribonucleotide reductases

Keywords: DFT، تابع تابعی چگالی; BVS, bond-valence-sum; Ct, Chlamydia trachomatis; DFT, density functional theory; DTT, dithiothreitol; EPR, electron paramagnetic resonance spectroscopy; EXAFS, extended X-ray absorption fine structure; FWHM, full width at half maximum; Mm, Mus musculus (

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2012 سفارش ترجمه

Structural and mechanistic investigations of photosystem II through computational methods

Keywords: DFT، تابع تابعی چگالی; Chl, chlorophyll; DFT, density functional theory; EPR, electron paramagnetic resonance; ESEEM, electron spin echo envelope modulation; ESP, electrostatic potential; EXAFS, extended X-ray absorption fine structure; FT-IR, Fourier transform infra-red; HF, H

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2012 سفارش ترجمه

Probing biologically and environmentally important metal ions with fluorescent chemosensors: Thermodynamic versus optical response selectivity in some study cases

Keywords: DFT، تابع تابعی چگالی; PVC, polyvinyl chloride; PET, photoinduced electron transfer; cyclen, 1,4,7,10-tetraazacyclododecane; DCF, 2′,7′-dichlorofluorescein; CFSE, crystal field stabilisation energy; DFT, Density Functional Theory; TRIS, tris(hydroxymethyl)aminomethane; DMSO, di

دانلود رایگان متن کامل مقاله ISI 21 صفحه سال انتشار : 2012 سفارش ترجمه

Structural aspects of the metal ion complexes of the conjugates of calix[4]arene: Crystal structures and computational models

Keywords: DFT، تابع تابعی چگالی; XRD, X-ray diffraction; DFT, density functional theory; NMR, nuclear magnetic resonance; ORTEP, Oak Ridge Thermal-Ellipsoid Plot; Pic, picrate ion; Tert, Tertiary; THF, tetrahydrofuran; CD3CN, deuterated acetonitrile; PLUTO, program for drawing crystal an

دانلود رایگان متن کامل مقاله ISI 33 صفحه سال انتشار : 2012 سفارش ترجمه

Stabilization of the peroxy intermediate in the oxygen splitting reaction of cytochrome cbb3

Keywords: DFT، تابع تابعی چگالی; HCO, heme-copper oxidase; DFT, density functional theory; BNC, binuclear centerDensity Functional Theory (DFT); cbb3-type cytochrome c oxidase; Oxygen activation; Oxygen affinity; Heme-copper oxidases

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2011 سفارش ترجمه

Surface tensions of esters from a combination of the gradient theory with the CPA EoS

Keywords: DFT، تابع تابعی چگالی; AAD, average absolute deviation (%AAD=(1/NP)∑i=1NPABS((expi−calci)/expi)×100); APACT, associated-perturbed-anisotropic-chain theory; CPA, cubic-plus-association; DFT, density functional theory; EoS, equation of state; PR, Peng–Robinson; QCHB, quasi-chemic

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2011 سفارش ترجمه

Raman-assisted crystallography of biomolecules at the synchrotron: Instrumentation, methods and applications

Keywords: DFT، تابع تابعی چگالی; BM, bending magnet beamline; CCD, charge-coupled device; DFT, density functional theory; ESPT, excited state proton transfer; FMN, flavin mononucleotide; GFP, green fluorescent protein; ID, insertion device beamline; MASSIF, massively automated sample sel

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2011 سفارش ترجمه

Interaction of curcumin with Al(III) and its complex structures based on experiments and theoretical calculations

Keywords: DFT، تابع تابعی چگالی; AD, Alzheimer’s disease; Aβ, amyloid β; UV, ultraviolet; MS, mass spectroscopy; NMR, nuclear magnetic resonance; DFT, density functional theory; MALDI-TOF, matrix assisted laser desorption ionization-time of flight; DMSO, dimethyl sulfoxide; TMS, tetramet

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2011 سفارش ترجمه

Direct calculation of interfacial properties of fluids close to the critical region by a molecular-based equation of state

Keywords: DFT، تابع تابعی چگالی; CPA, Cubic Plus Association; DFT, density functional theory; DGT, Density Gradient Theory; EoS(s), equation(s) of state IT interfacial tension; LJ, Lennard–Jones; MD, molecular dynamics; PR, Peng–Robinson; RG, renormalization group; SAFT, Statistical Asso

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2011 سفارش ترجمه

Spectroscopic characterization and photoinduced processes of 4-oxoquinoline derivatives

Keywords: DFT، تابع تابعی چگالی; ACN, acetonitrile; ATCC, American type culture collection; crel, relative concentration; DFT, density functional theory; DIPPMPO, 5-(diisopropoxy-phosphoryl)-5-methyl-1-pyrroline N-oxide; DBNBS, 3,5-dibromo-4-nitrosobenzenesulfonate, sodium salt; DMPO, 5,

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2011 سفارش ترجمه

In search of patterns over physicochemical properties and pharmacological activities for a set of [MCl2(thiosemicarbazone)] complexes (M = Pt/Pd): Support for multiple mechanisms of antichagasic action excluding DNA-bonding in vivo?

Keywords: DFT، تابع تابعی چگالی; Chagas’disease; Pt/Pd-thiosemicarbazone complexes; SAR on PCM/DFT descriptors; Molecular docking; DNA/enzyme–complex interactions; Nitro-anion radicalsCP, Cruzipain; DFT, density functional theory; HCA, hierarchical clustering analysis; HOMO, highest occu

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2011 سفارش ترجمه

Expanding the utility of proteins as platforms for coordination chemistry

Keywords: DFT، تابع تابعی چگالی; bZIP, basic leucine zipper protein; CD, circular dichroism; Cyt cb562, cytochrome cb562; DFT, density functional theory; DMF, dimethylformamide; DMSO, dimethyl sulfoxide; EDTA, ethylene diamine tetraacetic acid; EGTA, ethylene glycol tetraacetic acid; FPL

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2011 سفارش ترجمه

Spectroscopic studies of molybdenum and tungsten enzymes

Keywords: DFT، تابع تابعی چگالی; AOR, aldehyde oxidoreductase; AH, acetylene hydratase; DFT, density functional theory; DMSO, dimethylsulfoxide; ENDOR, electron nuclear double resonance; EPR, electron paramagnetic resonance; ESEEM, electron spin echo envelope modulation; EXAFS, extended

دانلود رایگان متن کامل مقاله ISI 30 صفحه سال انتشار : 2011 سفارش ترجمه

Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data

Keywords: DFT، تابع تابعی چگالی; QM/MM, quantum mechanic/molecular mechanics; AChE, acetylcholinesterase; MmAChE, Mus musculus acetylcholinesterase; DFT, Density Functional Theory; TS, transition stateAcetylcholinesterase; QM/MM; Chemical mechanism of reactivation; Neurotoxic agents

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2010 سفارش ترجمه

Molecular and dissociative adsorption of water at low-index V2O5 surfaces: DFT studies using cluster surface models

Keywords: DFT، تابع تابعی چگالی; DFT, density functional theory; Eads(H2O), the energy of water adsorption in a molecular manner; Edissads, the energy of water adsorption in a dissociative manner; Edissbar(H2O), the energy barrier of the water dissociation process; PES, potential energy

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2010 سفارش ترجمه

Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

Keywords: DFT، تابع تابعی چگالی; QSAR; Model validation; Flavonoids; PLS; OPS1-NP, 1-nitropyrene; 2-NF, 2-nitrofluorene; 3-NFA, 3-nitrofluoranthene; AM1, Austin Model 1; ARE, average relative error; B3LYP, Becke, three-parameter, Lee-Yang-Parr; DFT, Density Functional Theory; DNA, deoxyr

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2010 سفارش ترجمه

Redox-coupled proton transfer in the active site of cytochrome cbb3

Keywords: DFT، تابع تابعی چگالی; CcO, Cytochrome c Oxidase, eT, electron transfer; His, histidine; Glu, glutamate; Gln, glutamine; pT, proton transfer; PCET, proton-coupled electron transfer; EPR, electron paramagnetic resonance; QM, quantum mechanics; DFT, density functional theory; w.t

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2010 سفارش ترجمه

Identifying of charge-transfer transitions and reactive centers in M(diimine)(dithiolate) complexes by DFT techniques

Keywords: DFT، تابع تابعی چگالی; bdt, 1,2-benzenedithiolate; bpy, 2,2-bipyridine; CPCM, conductor like polarizable continuum model; CT, charge transfer; dcbpy, dicarboxyl-bpy; DFT, density functional theory; edt, ethylene-1,2-dithiolate; HSAB, hard–soft acid–base principle; HOMO, highest

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2010 سفارش ترجمه

Photoactivation of trans diamine platinum complexes in aqueous solution and effect on reactivity towards nucleotides

Keywords: DFT، تابع تابعی چگالی; 9MeA, 9-methyladenine; HMQC, heteronuclear multiple quantum coherence; MS, mass spectrometry; LC-MS, liquid chromatography-mass spectrometry; ESI-MS, electrospray ionisation-mass spectrometry; DFT, density functional theory; TD-DFT, time-dependent density

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2010 سفارش ترجمه

Photoinduced processes of 3-substituted 6-fluoro-1,4-dihydro-4-oxoquinoline derivatives: A theoretical and spectroscopic study

Keywords: DFT، تابع تابعی چگالی; ACN, acetonitrile; AEA, adiabatic electron affinity; AIP, adiabatic ionization potential; DMPO, 5,5-dimethyl-1-pyrroline N-oxide; DFT, density functional theory; DIOX, 1,4-dioxane; DMSO, dimethylsulfoxide; EPR, electron paramagnetic resonance; Hfcc, hyper

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2010 سفارش ترجمه

Mechanistic studies of nitrite reactions with metalloproteins and models relevant to mammalian physiology

Keywords: DFT، تابع تابعی چگالی; cGMP, cyclic guanylyl monophosphate; CysSH, reduced cysteine; DFT, density functional theory; DHA, dehydroxyascorbic acid; DMP, 2,9-dimethyl-1,10-phenanthroline; DMS, dimethyl sulfide; eNOS, endothelial nitric oxide synthase; GSH, glutathione; GSNO, S-nit

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2010 سفارش ترجمه

Supramolecular coordination chemistry of aromatic polyoxalamide ligands: A metallosupramolecular approach toward functional magnetic materials

Keywords: DFT، تابع تابعی چگالی; ACU, antiferromagnetic coupling unit; APOXA, aromatic polyoxalamide; DFT, density functional theory; FCU, ferromagnetic coupling unit; MMW, molecular magnetic wire; MMS, molecular magnetic switch; MOC, metal–organic cluster; MOL, metal–organic ligand; MOP

دانلود رایگان متن کامل مقاله ISI 16 صفحه سال انتشار : 2010 سفارش ترجمه

Deactivation of cobalt based Fischer–Tropsch catalysts: A review

Keywords: DFT، تابع تابعی چگالی; AES, Auger electron spectroscopy; AFM, atomic force microscopy; ASAXS, anomalous small angle X-ray scattering; BET, Brunauer–Emmett–Teller; CSTR, continuous stirred tank reactor; DFT, density functional theory; DOR, degree of reduction; DOS, density of st

دانلود رایگان متن کامل مقاله ISI 21 صفحه سال انتشار : 2010 سفارش ترجمه

Stereochemistry of lead(II) complexes containing sulfur and selenium donor atom ligands

Keywords: DFT، تابع تابعی چگالی; LP, E, lone pair of electrons; VSEPR, valence shell electron-pair repulsion; CSD, Cambridge Structural Database; CIF, Crystallographic Information File; CCDC, Cambridge Crystallographic Data Centre; DFT, density functional theory; CN, coordination number;

دانلود رایگان متن کامل مقاله ISI 34 صفحه سال انتشار : 2010 سفارش ترجمه

Opto-electronic properties of adamantane and hydrogen-terminated sila- and germa-adamantane: A comparative study

Keywords: DFT، تابع تابعی چگالی; DFT, density functional theory; EA, electron affinities; Eexc, excited-state configuration total energy; Egs, ground-state total energy; Eopt, optical gap of ground state; Eqp, quasiparticle gap; Eex, exciton binding energy; HOMO, highest occupied molecul

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2009 سفارش ترجمه

Influence of surface heterogeneity on hydrogen adsorption on activated carbons

Keywords: DFT، تابع تابعی چگالی; TCA, CCl4 adsorption; BET, Brunauer–Emmett–Teller isotherm; DFT, density functional theory; DRIFT, diffuse reflectance infrared Fourier transform spectroscopy; FTIR, Fourier transform infrared spectroscopy; ZCP, zero-charge pointActivated carbon; Adsorpti

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2009 سفارش ترجمه

The chemistry of the CuB site in cytochrome c oxidase and the importance of its unique His–Tyr bond

Keywords: DFT، تابع تابعی چگالی; pmf, proton motive force; DFT, density functional theory; Em,7, mid-point redox potential at pH 7 relative to NHE; CcO, cytochrome c oxidase; cyt c, cytochrome c; RMSD, root mean square deviation; wt, the model system of the “wild type” structure of the C

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2009 سفارش ترجمه

Hydrocarbon steam reforming on Ni alloys at solid oxide fuel cell operating conditions

Keywords: DFT، تابع تابعی چگالی; DFT, density functional theory; TEM, transmission electron microscopy; STEM, scanning transmission electron microscopy; SOFC, solid oxide fuel cell; YSZ, 8 mol% yttria stabilized zirconia; EELS, electron energy loss spectroscopy; SEM, scanning electron mi

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2008 سفارش ترجمه

Spectroscopic and electrochemical properties of 2-aminophenothiazine

Keywords: DFT، تابع تابعی چگالی; APH, 2-aminophenothiazine; BP, benzophenone; βC, β-carotene; DFT, Density Functional Theory; Ea, anodic potential; MB, methylene blue; PH, phenothiazines; PDT, photodynamic therapy; POPOP, 1,4-bis(5-phenyloxazole-2-yl)benzene; SCE, saturated Calomel elect

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2008 سفارش ترجمه

In Crystallo Capture of a Michaelis Complex and Product-binding Modes of a Bacterial Phosphotriesterase

Keywords: DFT، تابع تابعی چگالی; DEP, diethyl phosphate; DETP, diethyl thiophosphate; EPO, diethyl 4-methoxyphenyl phosphate; PTE, phosphotriesterase; TEDTPP, tetraethyl dithiopyrophosphate; DFT, density functional theory; MD, molecular dynamicsbinuclear metal centre; phosphotriesterase;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2008 سفارش ترجمه

Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand AMG3 in solution and at binding site of the CB1 and CB2 receptors

Keywords: DFT، تابع تابعی چگالی; CB, Cannabinoid receptor; CB1, first cannabinoid receptor; CB2, second cannabinoid receptor; GPCR, G-protein coupled receptors; MD, molecular dynamics; PME, Particle mesh Ewald; DFT, Density functional theory; 3D QSAR, three-dimensional quantitative struc

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2008 سفارش ترجمه

Fourier transform infrared analysis of the photosynthetic oxygen-evolving center

Keywords: DFT، تابع تابعی چگالی; ATR, attenuated total reflection; DFT, density functional theory; FTIR, Fourier transform infrared; IR, infrared; OEC, oxygen-evolving center; PSII, photosystem II; QA, primary quinone electron acceptor; YZ, redox-active tyrosine on the D1 proteinFTIR; In

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2008 سفارش ترجمه

FTIR and optical spectroscopic studies of the reactions of heme models with nitric oxide and other NOx in porous layered solids

Keywords: DFT، تابع تابعی چگالی; 18-C-6, 18-crown-6(1,4,7,10,13, 16-hexaoxacyclooctadecane); DFT, density functional theory; FTIR, Fourier transform infrared spectroscopy; 1-MeIm, 1-methylimidazole; metHb, met-hemoglobin; MetMb, met-myoglobin; MPyTPP, dianion of meso-mono-4-pyridyl-triph

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2008 سفارش ترجمه

Artificial systems related to light driven electron transfer processes in PSII

Keywords: DFT، تابع تابعی چگالی; Bpy, 2,2′-bispyridine; CB, conduction band; CPET, concerted proton electron transfer; DFT, density functional theory; EDTA, ethylenediaminetetraacetate; EPR, electron paramagnetic resonance; ET, electron transfer; His, histidine; MLCT, metal to ligand cha

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2008 سفارش ترجمه

Dihydrogen, dihydride and in between: NMR and structural properties of iron group complexes

Keywords: DFT، تابع تابعی چگالی; binap, 2,2′-bis(diphenylphosphino)-1,1′-binaphthyl; bpy, bipyridine; bpzm, bis(pyrazol-1-yl)methane; cod, 1,5-cyclooctadiene; dach, trans-1,2-diaminocyclohexane; dcpp, PCy2CH2CH2CH2PCy2; dcype, PCy2CH2CH2PCy2; DFT, density functional theory; dppip, 2,2-bi

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2008 سفارش ترجمه

Sphingosine 1-phosphate pKa and binding constants: Intramolecular and intermolecular influences

Keywords: DFT، تابع تابعی چگالی; S1P, sphingosine 1-phosphate; IEF-PCM, C-PCM conductor-like polarization continuum model; GPCR, G protein-coupled receptor; EDG, endothelial differentiation gene; DFT, density functional theory; DMEM, Dulbecco's modified minimal essential medium; RH7777,

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2007 سفارش ترجمه

Electrospray ionization photoelectron spectroscopy: Probing the electronic structure of inorganic metal complexes in the gas-phase

Keywords: DFT، تابع تابعی چگالی; ADE, adiabatic detachment energy; BE, binding energy; CCSD(T), coupled cluster with single and double and noniterative inclusion of triple excitations; DFT, density functional theory; DMSO, dimethyl sulfoxide; ESI, electrospray ionization; HOMO, highest o

دانلود رایگان متن کامل مقاله ISI 18 صفحه سال انتشار : 2007 سفارش ترجمه

Electronic structures of exchange coupled trigonal trimeric Cu(II) complexes: Spin frustration, antisymmetric exchange, pseudo-A terms, and their relation to O2 activation in the multicopper oxidases

Keywords: DFT، تابع تابعی چگالی; CD, circular dichroism; CT, charge transfer; DFT, density functional theory; EPR, electron paramagnetic resonance; HDVV, Heisenberg, Dirac, Van Vleck; MCD, magnetic circular dichroism; MO, molecular orbital; NI, native intermediate; PI, peroxy intermediat

دانلود رایگان متن کامل مقاله ISI 22 صفحه سال انتشار : 2007 سفارش ترجمه