Keywords: میکرولولیت; LiI-water cluster; Structural evolutions; Microsolvation; Charge transfer; Interactionanalyses;
مقالات ISI میکرولولیت (ترجمه نشده)
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Keywords: میکرولولیت; Liquid phase boundaries; Microsolvation; Interfacial tension; Electrolyte;
Keywords: میکرولولیت; Electron-induced dissociation; Peptide radicals; Collisional electron transfer; Microsolvation; Charge-tagging; Charge-reversal;
Keywords: میکرولولیت; Microsolvation; Hydrogen storage; Metal ion;
Keywords: میکرولولیت; ADC(2); CASPT2; Nonadiabatic dynamics; Trajectory surface hopping; Microsolvation
Towards microsolvation of fluorocarbons by CO2: Two isomers of fluoroethylene-(CO2)2 observed using chirped-pulse Fourier-transform microwave spectroscopy
Keywords: میکرولولیت; Trimer; FTMW; sc-CO2; Microsolvation; Weak hydrogen bonds;
Why is cis/trans stereoinversion with Li+(THF)4 migration across the phenyl ring of α-lithiostyrene accelerated by two ortho-methyl groups?
Keywords: میکرولولیت; Aggregation; Li+ migration; Microsolvation; Reaction mechanisms; Stereolability; Vinylanions;
Structures and stereoinversions of β-shielded α-Li (or K or Cs)-acrylonitriles: A mechanism with neighborly assistance
Keywords: میکرولولیت; Alkenyllithium cluster; α-Cyanoalkenyllithium/-potassium/-cesium; Microsolvation; NMR metalation shifts; Stereolability;
Effect of microsolvation on the OHâ(H2O)n + CH3I rate constant. comparison of experiment and calculations for OHâ(H2O)2 + CH3I
Keywords: میکرولولیت; Microsolvation; Direct dynamics simulation; SN2; Reaction kinetics; Rate constant; Potential energy surface;
Reactions of doubly deprotonated 2,6-naphthalenedicarboxylic acid with alcohols: Proton transfer versus solvation
Keywords: میکرولولیت; Dianion; Microsolvation; Cluster anions; Gas-phase ion-molecule reactions; IRMPD;
The effects of water microsolvation on the C2O4â â CO2·CO2â core switching reaction: Perspective from exploration of pathways on the potential energy surfaces of small [(CO2)2(H2O)n]â (n = 1 and 2) clusters
Keywords: میکرولولیت; Molecular anion; Potential energy surface; Hydrated anion cluster; Reaction mechanism; Microsolvation;
Aqueous micro-solvation of Li+ ions: Thermodynamics and energetic studies of Li+-(H2O)n (n = 1-6) structures
Keywords: میکرولولیت; Microsolvation; Lithium ion; DFT; Thermodynamics;
Effect of higher order solvation and temperature on SN2 and E2 reactivity
Keywords: میکرولولیت; Microsolvation; Substitution; Elimination; SIFT
Theoretical study on the solvent influence on 1,2,3-triazole tautomeric equilibrium. A comparison of incremental microsolvation and continuum solvation model approaches
Keywords: میکرولولیت; Triazole; Tautomerism; Solvent effect; Microsolvation; MP2; DFT; Theoretical;
Probing microcluster formation between PACO and solvents containing oxygen donor sites mediated by the 'N-H' Bond
Keywords: میکرولولیت; Molecular clusters; Kamlet-Taft analysis; Cooperative hydrogen bonding; Enaminone; Microsolvation;
Microsolvation and hydrogen bond interactions in Glycine Dipeptide: Molecular dynamics and density functional theory studies
Keywords: میکرولولیت; Glycine Dipeptide; Microsolvation; AIM analysis; Natural bond orbital; NMR
Preferential heterochiral cyclic trimerization of 5-(aminoethyl)-2-furancarboxylic acid (AEFC) driven by non-covalent interactions
Keywords: میکرولولیت; Homo/heterochiral; DFT; Microsolvation; NBO; AIM; MESP
Structure of singly hydrated, protonated phospho-tyrosine
Keywords: میکرولولیت; IRMPD spectroscopy; Phosphorylated aminoacids; Phosphorylated tyrosine; Microsolvation; Microhydration; Quantum chemistry; DFT; MP2
The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Keywords: میکرولولیت; Excited states; Hydrogen bonds; Microsolvation; Continuum solvation; Reaction path; Conical intersection;
Modeling lithium dialkylamides in ethereal solvents: A test of the microsolvation model
Keywords: میکرولولیت; Lithium dialkylamides; Microsolvation; B3LYP; Aggregation state;
Theoretical study of complexation of alkali metal ions in the cavity of arylazacrown ethers
Keywords: میکرولولیت; N-arylazacrown ethers; Complexes with Na+ and K+; Selectivity; Recoordination; Microsolvation; Density functional theory;
Microsolvation of Li+ in bosonic helium clusters. I. Many-body effects on the structures of the small aggregates
Keywords: میکرولولیت; 36.40.âc; 36.40.Mr; 31.15.Ar; 31.15.Md; Alkali helium clusters; Microsolvation; Ab initio calculations; Structures; Many-body effects;
Theoretical investigation of ionic dissociations of fluorosulfonic acid in microsolvated clusters
Keywords: میکرولولیت; Fluorosulfonic acid; Molecular cluster; Microsolvation; Acid dissociation; Superacid; Hydrogen bonded clusters;