Keywords: حالت گذار; All vanadium redox flow battery; Phosphate additive; Density functional theory; Transition state; Reaction mechanism;
مقالات ISI حالت گذار (ترجمه نشده)
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Keywords: حالت گذار; BRIAN; IRT; Actigraphy; Cosinor; Transition state; Melatonin;
Keywords: حالت گذار; Intermediate state; Transition state; Cell plasticity; Hybrid cell type; EMT; Cell differentiation; Cell lineage; Multistability;
Keywords: حالت گذار; NEB; CI-NEB; AutoNEB; Transition state; Energy barrier; Python; DFT;
Keywords: حالت گذار; Transition state; Saddle point; Convex splitting method; Iterative minimization formulation;
Keywords: حالت گذار; Endohedral complexes; Isomerization; Transition state; Energy barrier; Optical spectrum;
Quantum mechanical studies of the kinetics, mechanisms and thermodynamics of gas-phase thermal decomposition of ethyl dithiocarbonate (xanthate)
Keywords: حالت گذار; Kinetics; Ethyl dithiocarbonate; Semi-empirical; Ab-initio; Transition state; Xanthates;
Keywords: حالت گذار; Water gas shift reaction; Silver nanocluster; DFT; Transition state; Kinetics;
Keywords: حالت گذار; Ac; acetyl; An; anisyl; Ar; aryl; ATP; adenosine triphosphate; Bn; benzyl; Boc; tert-butoxycarbonyl; Bu; butyl; Bz; benzoyl; cat; catalyst; conv; conversion; Cy; cyclohexyl; DABCO; 1,4-diazabicyclo[2.2.2]octane; DBU; 1,8-diazabicyclo[5.4.0]undec-7-ene; de
Keywords: حالت گذار; DFT; Carbon clusters; Transition state; Interconversion; Thermodynamics; Kinetic;
Keywords: حالت گذار; Octane; Knock; Auto-ignition; Gasoline; Downsizing; AKI; anti knock index; BDE; bond dissociation energy; bTDC; before top dead center; CFR; cooperative fuels research; CN; cetane number; EP; ethyl propionate; FAME; fatty acid methyl ester; FBRU; full-boi
Keywords: حالت گذار; FBPase; fructose-1,6-bisphosphatase; FBP; d-fructose-1,6-bisphosphate; F6P; d-fructose-6-phosphate; Pi; orthophosphate; QM/MM; quantum mechanical/molecular mechanical; HB; hydrogen bond; MD; molecular dynamic; RS; reactant structure; TS; transition state;
The theoretical study of substituent and charge effects in the conformational transformation process of molecular machine unit spiropyran
Keywords: حالت گذار; Spiropyran; Merocyanine; Isomerization; Energy barrier; Transition state; Substituent;
Keywords: حالت گذار; DTNB; 5,5â²-dithiobis(2-nitrobenzoate); DTPA; diethylenetriaminepentaacetic acid; FTIR; Fourier transform infrared spectroscopy; HB; hydrogen bond/bonding; HSA; human serum albumin; HSA-SH; thiol of human serum albumin; HSA-Sâ; thiolate of human se
Keywords: حالت گذار; Pyridine-4-aldoxime nitrate salt; AIM; NBO; Mayers bond order; Transition state;
Keywords: حالت گذار; AFM; atomic force microscopy; BET; Brunauer-Emmett-Teller; BINAP; (2,2â²-bis(diphenylphosphino)-1,1â²-binaphthyl); CB; carbon black; CDC; cross-dehydrogenative coupling; CN-DSCS; copper nanoparticle-doped silica cuprous sulfate; CNS; central nervous
Keywords: حالت گذار; Protein folding; Kinetics; Mutagenesis; Denatured state; Transition state; Transition path time;
Keywords: حالت گذار; Cyclopropanes; Acylation; Acetylated cyclopropanes; Transition state; Intrinsic reaction coordinate (IRC) calculations;
Keywords: حالت گذار; Density functional theory (DFT); 1,3-Dipolar cycloaddition; Transition state; Intrinsic reaction coordinate; Sumanene; Diazomethane;
Keywords: حالت گذار; Amino acids; Aqueous TEAI; Viscosity B-coefficients; Transition state; Activation parameters of viscous flow;
Keywords: حالت گذار; AEA; adiabatic electron affinity; 5FU; 5-fluorocil; G; Guanine; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; ET; electron transfer; DET; dissociative electron transfer; PCET; proton coupled electron transfer; NAPCET
Keywords: حالت گذار; AP, alkaline phosphatase; WT, wild-typeenzymes; phosphoryl transfer; transition state; active sites
Keywords: حالت گذار; Sumanene; Transition state; Density functional theory; Reaction mechanism; Functionalization; Carbon nanostructure;
Keywords: حالت گذار; Slip; Transition state; Aquaporin; Regulation;
Keywords: حالت گذار; Polyethylene; Electrical breakdown strength; Acetophenone; Transition state; Valence bond isomerization;
Keywords: حالت گذار; 1,3-Dipolar cycloaddition; Intrinsic reaction coordinate; Transition state; Polycyclic aromatic hydrocarbon; Corannulene; Ozonolysis;
Keywords: حالت گذار; Ribonuclease; Transition state; Enzyme catalysis; Kinetic isotope effect
Keywords: حالت گذار; Transition state; Dynamical driver network (DDN); Critical transition; Tumorigenesis progressing; Network entropy;
Keywords: حالت گذار; Kinetic isotope effect; Ribozyme; RNA catalysis; Labeled nucleotide; Transition state
Keywords: حالت گذار; Dissociative photoionization; PEPICO; Quantum chemistry; Iodoalkane; Transition state; Dissociation kinetics
Keywords: حالت گذار; Large deviation theory; The minimum action method; The minimum action path; Transition state; Kuroshio; Small and large meander states
Keywords: حالت گذار; Virtual screening; Mandelate racemase; Binding energy; Transition state; Molecular dynamics simulation
Keywords: حالت گذار; Mononuclear rearrangements of heterocycles (MRH); Catalysis in micellar media; Substrate localization in micelles; Transition state
Keywords: حالت گذار; Reaction path; Transition state; Objective function; Simulated Annealing;
Keywords: حالت گذار; Joint effects; Multicomponent mixture; Fishing hypothesis; Reactive chemicals; Transition state;
Keywords: حالت گذار; CH2CHCH2F; OH; Transition state; Rate constant; RRKM theory;
Keywords: حالت گذار; Ab initio calculation; Transition state; Prins reaction; 1,3-Dioxanes; Formaldehyde oligomers; Alkenes;
Keywords: حالت گذار; Protein folding kinetics; Protein stability; Transition state; Rate of folding;
Keywords: حالت گذار; Aniline; Conformer; Transition state; Potential energy surface (PES); Dipole moment
Features of formation transition states of 1,3-dioxanes by Prins reaction in the pores of synthetic zeolites A and carbon nanotubes
Keywords: حالت گذار; Prins reaction; 1,3-Dioxane; Transition state; Zeolite; Carbon nanotubes; Quantum chemistry; Molecular dynamics;
Stone-Wales defects in nitrogen-doped C20 fullerenes: Insight from ab initio calculations
Keywords: حالت گذار; Kinetic stability; Transition state; DFT; C19N; C18N2; C17N3;
Theoretical calculations of photoelectron spectrum of (Au-CO2)â anion
Keywords: حالت گذار; Anion cluster; Carbon dioxide reduction; Path-integral simulation; Transition state; Nuclear quantum effect; Photoelectron spectrum;
QM/MM calculations and MD simulations on acetate CoA-transferase to reveal its catalytic mechanism and illuminate the role of residue Asn347
Keywords: حالت گذار; CoA transferases; QM/MM; MD simulations; ONIOM method; Transition state;
Theoretical study of nitrogen dioxide and nitric oxide co-adsorption and DeNOx reaction on Cu-SAPOâ34 and Cu-SSZâ13 in presence of Brønsted acid sites
Keywords: حالت گذار; Nitric oxide dissociation; Nitric dioxide dissociation; Co-adsorption; CuSSZâ13; CuSAPOâ34; Reaction mechanism; Brønsted acid sites; Transition state;
Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis
Keywords: حالت گذار; DFT; density functional theory; PED; potential energy diagram; RDS; rate determining step; TEM; transmission electron spectroscopy; TOF; turnover frequency; TS; transition state; Density functional theory; Kinetic analysis; Particle size dependence; NH3 s
High energy transition state complex increased anticancer activity: A case study on CuII-complexes
Keywords: حالت گذار; Phenanthroline derivatives; CuII-complex; Anticancer activities; Transition state; EPR;
Angle-resolved desorption and removal of surface nitrogen in deNOx
Keywords: حالت گذار; Spatial distribution; Transition state; Energy partitioning; NO reduction; N2 desorption; Intermediate N2O;
Stringency of bacterial prolipoprotein signal peptidase (LspA) in recognition of signal peptides - Structure-function correlation
Keywords: حالت گذار; Signal peptide; Lipid-modification; Hydrogen bond; Transition state; Signal peptidase; Lgt; Phosphatidylglycerol: prolipoprotein diacylglyceryl transferase; LspA; lipoprotein-specific signal peptidase II; PG; phosphatidylglycerol; VADAR; Volume, Area, Dih
Insights into the role of methionine synthase in the universal 13C depletion in O- and N-methyl groups of natural products
Keywords: حالت گذار; l-methionine; l-methionine synthase (EC 2.1.1.14); O-methyl and N-methyl groups; 13C/12C isotope fractionation; 13C NMR; QM/MM theoretical calculation; AdoMet; S-adenosylmethionine; EA; elemental analyzer; EIE; equilibrium isotope effect; Hcy; homocystein
Theoretical study on the thermal cis - Trans isomerization of novel acylhydrazone photoswitches
Keywords: حالت گذار; DFT; Acylhydrazone; Substituent; Isomerization; Transition state;