Keywords: مکانیک کوانتومی; Cytotoxicity; Oxadiazole; Docking; Quantum mechanical;
مقالات ISI مکانیک کوانتومی (ترجمه نشده)
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Keywords: مکانیک کوانتومی; Biomass; Sustainability; Catalysis; Multifunctional; Catalyst design; 1,2-PDO; 1,2-propanediol; 1,3-PDO; 1,3-propanediol; 2-MF; 2-methylfuran; ALD; atomic layer deposition; A&AEM; alkali & alkaline earth metals, ATR-FTIR, attenuated total reflectance-Four
Keywords: مکانیک کوانتومی; Electron dynamics in solids; Strong laser fields; Quantum mechanical; Polarization response; Velocity gauge;
Keywords: مکانیک کوانتومی; Arg; arginine; MMA; monomethylarginine; aDMA; asymmetric dimethylarginine; sDMA; symmetric dimethylarginine; DDAH; dimethylarginine dimethylaminohydrolase; CID; collision-induced dissociation; QM; quantum mechanical; Protonated methylarginines; AP-MALDI;
Evidence for proton tunneling and a transient covalent flavin-substrate adduct in choline oxidase S101A
Keywords: مکانیک کوانتومی; CHO; choline oxidase; DAD; donor-acceptor distance; D-choline; 1,2-[2H4]-choline; FAD; flavin adenine dinucleotide; KIE; kinetic isotope effect; QM; quantum mechanical; TRS; tunneling-ready-state; TST; transition state theory; Choline oxidase; Flavin-subs
Influence of 6-phenyl-3(2H)-pyridazinone and 3-chloro-6-phenylpyrazine on mild steel corrosion in 0.5Â M HCl medium: Experimental and theoretical studies
Keywords: مکانیک کوانتومی; Corrosion accelerator; Pyridazine; Electrochemical; Spectroscopy; Quantum mechanical;
Quinones in the A1 binding site in photosystem I studied using time-resolved FTIR difference spectroscopy
Keywords: مکانیک کوانتومی; A1; secondary electron acceptor bound in photosystem I; DAS; decay associated spectrum; DFT; density functional theory; DS; difference spectra/spectrum/spectroscopy/spectroscopic; DDS; double difference spectrum; CO; carbonyl; ET; electron transfer; FTIR;
Modulating hydrogen-bond basicity within the context of protein-ligand binding: A case study with thrombin inhibitors that reveals a dominating role for desolvation
Keywords: مکانیک کوانتومی; Thrombin; Protein-ligand binding; Desolvation; Bioisosterism; Hydrogen bond; Cooperativity; Nonadditivity; B3LYP/6-31Gâ; Bn; benzyl; tert-Bu; tertiary butyl; DCM; dichloromethane; DIEA; diisopropylethylamine; DMF; dimethylformamide; EDCI.HCl; 1-ethyl-3-
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
Keywords: مکانیک کوانتومی; Orbital-free density functional theory; Quantum mechanical; Real-space representations; Local pseudopotentials;
Vibrational spectroscopy of photosystem I
Keywords: مکانیک کوانتومی; A1; secondary electron acceptor bound in photosystem I; Chl-a; chlorophyll-a; DFT; density functional theory; DS; difference spectra/spectrum/spectroscopy/spectroscopic; DDS; double difference spectrum; CO; carbonyl; ET; electron transfer; FTIR; Fourier t
Estimation of electron transfer properties of ferrocenyl-dicholesteryl-peptide in liquid and gel
Keywords: مکانیک کوانتومی; Gel; Molecular dynamics; Quantum mechanical; Transfer integral
Quantitative Quantum Mechanical Spectral Analysis (qQMSA) of 1H NMR spectra of complex mixtures and biofluids
Keywords: مکانیک کوانتومی; Quantum mechanical; Quantitative NMR; Spectral analysis; QMSA; Serum; Mixtures; Biofluids;
Electro-optic metal-insulator-semiconductor-insulator-metal Mach-Zehnder plasmonic modulator
Keywords: مکانیک کوانتومی; Quantum mechanical; Mach-Zehnder; Size-quantisation; Schrodinger-Poisson; Finite element simulations; Accumulation; Inversion;
Mechanism for translocation of fluoroquinolones across lipid membranes
Keywords: مکانیک کوانتومی; FQ; fluoroquinolone; CPFX; ciprofloxacin; MD; molecular dynamics; PC; 1,2âDilinoleoylâsnâGlyceroâ3âphosphocholine; QM; quantum mechanical; OPLS; optimized parameters for liquid simulations; CHelpG; CHarges from ELectrostatic Potentials using a G
A quantum mechanical quantitative structure–property relationship study of the melting point of a variety of organosilicons
Keywords: مکانیک کوانتومی; QSPR; Quantum mechanical; Semiempirical; Organosilicons; Melting point
Hexadecane/air partitioning coefficients of multifunctional compounds: Experimental data and modeling
Keywords: مکانیک کوانتومی; Hexadecane/air; Van der Waals; LSER; Multifunctional; Pesticides; Hormones; Phthalates; Pharmaceuticals; QSAR; Quantum mechanical; SPARC; COSMOtherm; ABSOLVE
MP2, density functional theory, and molecular mechanical calculations of C–H···π and hydrogen bond interactions in a cellulose-binding module–cellulose model system
Keywords: مکانیک کوانتومی; C–H⋯π interaction; Carbohydrate-binding module; Cellulose; Quantum Mechanical
Molecular dynamics of d(CGCGAATTCGCG)2 complexed with netropsin and its minor groove methylating analog, Me-lex, using explicit and implicit water models
Keywords: مکانیک کوانتومی; Me-lex; {1-methyl-4-[1-methyl-4-[3-(methoxysulfonyl)-propanamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido}-propane; 3-MeA; N3-methyladenine; vdW; van der Waals; GB; generalized born; QM; quantum mechanical; MD; molecular dynamics; Me-lex; Netropsin; Ge
A quantum mechanical mobility model for scaled NMOS transistors with ultra-thin high-K dielectrics and metal gate electrodes
Keywords: مکانیک کوانتومی; Quantum mechanical; Electron mobility; Inversion; High-K; Metal gate
Photoluminescent property of mechanically milled BaWO4 powder
Keywords: مکانیک کوانتومی; 78.55.âmb; 78.20.âbh; BaWO4; Quantum mechanical; Origin of photoluminescence; Disorder effect;
Prediction of barrier inhomogeneities and carrier transport in Ni-silicided Schottky diode
Keywords: مکانیک کوانتومی; Carrier transport; Barrier inhomogeneity; Schottky diode; Quantum Mechanical;
Quantum mechanical modeling of MOSFET gate leakage for high-k gate dielectrics
Keywords: مکانیک کوانتومی; Direct tunneling; High-k dielectrics; Gate current; Quantum mechanical