Keywords: حالت گذار; DFT; Transition states; Uracil; Cysteine; Catalysis;
مقالات ISI حالت گذار (ترجمه نشده)
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Keywords: حالت گذار; Mechanochemical Degradation (MCD); Density functional theory (DFT); Free-radical reaction; Transition states; Dechlorination Pathway;
Keywords: حالت گذار; Ab-initio calculations; 1,2,3,4 tetrahydroquinoline; Potential energy curve; Transition states; Vibrational frequencies; Hardness;
Keywords: حالت گذار; Multi-photonic ionization; Avalanche ionization; Transition states;
Keywords: حالت گذار; 1,3-Dipolar cycloaddition; Phenyl azide; Methyl 2-trifluorobutynoate; DFT-based reactivity indices; Activation energy; Transition states;
Keywords: حالت گذار; UV radiation cross-linking process of polyethylene; MAH; Transition states;
Keywords: حالت گذار; Reaction mechanisms; Delocalization energies; Transition states; Tautomerizations;
Keywords: حالت گذار; Transition states; Acetylcholinesterase; Density functional theory; Inhibition; Wright-type; Reaction mechanism;
Keywords: حالت گذار; Saddle point; Transition states; Energy landscape; Eigenvector-following; Iterative minimization;
Keywords: حالت گذار; Guanidinium azotetrazolate; Liquid-phase decomposition; Transition states; Reaction pathways
Catalysts screening, optimization and mechanism studies of dimethylhexane-1,6-dicarbamate synthesis from 1,6-hexanediamine and dimethyl carbonate over Mn(OAc)2 catalyst
Keywords: حالت گذار; DFT; Density Functional Theory; DMC; dimethyl carbonate; DNP; doubled numerical basis set with a set of polarization functions; FID; flame ionization detector; GC-MS; gas chromatography-mass spectrometry; HDA; 1,6-hexanediamine; HDC; dimethylhexane-1,
A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag
Keywords: حالت گذار; Rapid solidification; Icosahedra and fcc cluster; DFT; Transition states; Ag;
The origin of the stereoselective alkylation of 3-substituted-2-oxopiperazines: A computational investigation
Keywords: حالت گذار; 2-Oxopiperazine; Alkylation; DFT calculations; Transition states; Reaction path; Stereospecificity;
Transition states energies for catalytic hydrodesulfurization reaction in Co9S8/MoS2 theoretical interface using computer-assisted simulations
Keywords: حالت گذار; Catalyst; Hydrodesulfurization; Transition states; Computational;
Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals
Keywords: حالت گذار; Serotonin; 5-HT; Potential energy surface; Transition states; DFT; Crystallization mechanism;
Stacking height effect and hydrogen activation calculations on the Co9S8/MoS2 catalyst via computational transition states
Keywords: حالت گذار; Stacking height; Hydrogen activation; Co9S8/MoS2 catalyst; Energy barrier; Transition states;
NO oxidation by microporous zeolites: Isolating the impact of pore structure to predict NO conversion
Keywords: حالت گذار; NO oxidation; Catalysis; Zeolite; Activated carbon; Transition states
Inquiry of the reaction paths in thermal retro-Diels-Alder reactions in the gas phase: Theoretical study on the concerted and stepwise elimination mechanisms of cyclohexenes
Keywords: حالت گذار; Retro Diels-Alder, kinetics; Cyclohexene, 4-methylcyclohexene and 4-vinyl cyclohexene; DFT calculations; Transition states; Open shell singlets;
Investigation of the structures, potential energy surface, transition states and vibrational frequencies of a vitamin E precursor-chroman in S0 and S1 states: DFT based computational study
Keywords: حالت گذار; Ab-initio calculations; Chroman; Potential energy curve; Transition states; Vibrational frequencies;
Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, OâO bond formation and O2 release
Keywords: حالت گذار; Density functional theory; Photosystem II; Oxygen evolving complex; OâO bond formation; Energy diagrams; Transition states;
Shrub encroachment with increasing anthropogenic disturbance in the semiarid Inner Mongolian grasslands of China
Keywords: حالت گذار; Shrub patch; Caragana microphylla Lam; Biomass; Soil moisture; Transition states; China
Computational elucidation on regio- and stereoselectivity on glycosylation of alcohols by N-Cbz-imino glycal-derived allyl N-nosyl aziridines
Keywords: حالت گذار; Glycosylation; 1,4-Regioselectivity; Stereoselectivity; Transition states; Theoretical calculations;
Plausible transition states for glycosylation reactions
Keywords: حالت گذار; Glycosylation; Transition states; Density functional theory; Oxacarbenium ion;
Entropy versus tether strain effects on rates of intramolecular 1,3-dipolar cycloadditions of N-alkenylnitrones
Keywords: حالت گذار; Nitrone; 1,3-Dipolar cycloaddition; Density functional calculations; Transition states; Ring strain;
Complete investigation on the synthesis of [Ru(bpydip)Cl2]: the nonformation of cis isomer
Keywords: حالت گذار; Ruthenium complexes; Tetradentate Schiff base; Transition states; Theoretical calculations;
A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes
Keywords: حالت گذار; Heteroboranes; Hydroboration; Transition states;
DFT interpretation of 1,3-dipolar cycloaddition reaction of C,N-diphenyl nitrone to methyl crotonate in terms of reactivity indices, interaction energy and activation parameters
Keywords: حالت گذار; Electrophilicity index; Chemical potential; Interaction energy; Activation energy; Transition states;
A computational study of phosphine ligand effects in Suzuki–Miyaura coupling
Keywords: حالت گذار; Suzuki–Miyaura; Ligand effects; Transition states; Transmetallation; Oxidative addition; Reductive elimination; Density functional theory
Hierarchical approach to conformational search and selection of computational method in modeling the mechanism of ester ammonolysis
Keywords: حالت گذار; Reaction mechanisms; Computational chemistry; Conformational search; Transition states
The reaction mechanism of ozone with the NO and NO2 oxides
Keywords: حالت گذار; Oxidation of nitrogen oxides; Ozone; Quantum chemistry; Activation energies; Transition states;
Density functional theory study on the mechanism of OH-initiated atmospheric photooxidation of ethylbenzene
Keywords: حالت گذار; Ethylbenzene; OH radical; Density functional theory; Reaction mechanism; Transition states;
A dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements-a simple synthesis of functionalised allenes
Keywords: حالت گذار; 3-Aza Cope rearrangements; Hydroxylamines; Enamines; Allenes; Configuration; Intermediates; Transition states;
Theoretical study on the reaction mechanisms of CH2SHÂ +Â NO reaction
Keywords: حالت گذار; CH2SH; NO; Transition states; Mechanisms;
Understanding the influence of Lewis acids in the regioselectivity of the Diels-Alder reactions of 2-methoxy-5-methyl-1,4-benzoquinone: A DFT study
Keywords: حالت گذار; Diels-Alder reactions; Benzoquinones; Lewis acids; Regioselectivity; Transition states;
The structure and energetics of triplet [B, C, F, H2]
Keywords: حالت گذار; Ab initio quantum chemical calculations; Boron-fluorine triplet compounds; Hydrogen bonding; Isoelectronic analogies; Multiple energy minima; Transition states; Enthalpies of formation; Bond dissociation energies;
Ab initio study of hydrogen abstraction reactions on toluene and tetralin
Keywords: حالت گذار; Hydrogen abstraction; DFT calculations; Reaction barriers; Transition states;
Sequential Barriers and an Obligatory Metastable Intermediate Define the Apparent Two-state Folding Pathway of the Ubiquitin-like PB1 Domain of NBR1
Keywords: حالت گذار; PB1, N-terminal Phox and Bem1p; TS, transition stateprotein folding; metastable intermediate; thermodynamics; transition states; folding kinetics
Effects of (BCO)n Substituent on Claisen Rearrangement of Phenyl Allyl Ether*
Keywords: حالت گذار; Transition states; Structures; Energetics;
Platinum fluorides beyond PtF6?
Keywords: حالت گذار; Platinum fluorides; High oxidation states; Transition states; Thermochemistry; Electron affinity; Coupled-cluster calculations; Density functional theory
Cyclisation of α-diazonitriles to 5-halo-1,2,3-triazoles: A computational study
Keywords: حالت گذار; Density functional theory; [2+2]; [4+2] Cycloaddition; Cyclisation; Transition states; Substituent effects;
A quantum chemical study of the mechanism of action of Vitamin K carboxylase (VKC) : III. Intermediates and transition states
Keywords: حالت گذار; Vitamin K; VKC; Carboxylase; Mechanisms; Transition states
Computational investigation of ethene trimerisation catalysed by cyclopentadienyl chromium complexes
Keywords: حالت گذار; Density functional theory (DFT) methods; Ethene trimerisation; Cyclopentadienyl chromium complexes; Geometry optimizations; Transition states; Linear synchronous transit/quadratic synchronous transit; Transition state optimization
New highly enantioselective thiourea-based bifunctional organocatalysts for nitro-Michael addition reactions
Keywords: حالت گذار; Asymmetric catalysis; Michael addition; Bifunctional organocatalysts; DFT calculations; Transition states
A quantum chemistry study of the dissociation and isomerization reactions of methylene amidogene
Keywords: حالت گذار; Ab initio quantum chemistry calculations; Methylene amidogene; Minimum energy paths; cis-trans isomerization; Unimolecular dissociation; Transition states;
A quantum chemical study of the mechanism of action of Vitamin K epoxide reductase (VKOR) : II. Transition states
Keywords: حالت گذار; Vitamin K; VKOR; Reductase; Mechanisms; Transition states
Structures in 8-(methylselanyl)-1-(methylseleninyl)- and 1,8-bis(methylseleninyl)naphthalenes: Transition states involving simultaneous rotation around SeC bonds, together with stable structures
Keywords: حالت گذار; Hypervalent 3c-4e interaction; Structure; Ab initio calculations; Transition states; Nonbonded interaction;
Hybrid density functional study of the oxidized states of NiFe-hydrogenase
Keywords: حالت گذار; Hybrid DFT; NiFe-hydrogenase; Oxidized states; Modeling; Ni-A; Ni-B; Transition states
Mechanistic studies of phenolic antioxidants in reaction with nitrogen- and oxygen-centered radicals
Keywords: حالت گذار; Phenolic antioxidants; Bond dissociation enthalpy; Molecular orbitals; Transition states; Nitrogen-centered radicals;
DFT studies of the role of C-2–O-2 bond rotation in neighboring-group glycosylation reactions
Keywords: حالت گذار; Glycosylation; Neighboring group participation; Transition states; DFT
DFT studies of the ionization of alpha and beta glycopyranosyl donors
Keywords: حالت گذار; Glycosylation; Oxacarbenium ions; Transition states; Glycosyl processing enzymes; Density functional theory