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On the question of cyclopropylidene intermediates in cyclopropene-to-allene rearrangements - Tetrakis(trimethylsilyl)cyclopropene, 3-alkenyl-1,2,3-tris(trimethylsilyl)cyclopropenes, and related model compounds
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
A mechanistic investigation of the reactions between the tert-butyl methylene oxonium ion [CH2OC(CH3)(3)(+)] and ammonia: competition between substitution, addition-elimination, and elimination
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Symmetry breaking and the molecular structure of NO3+
JOURNAL OF PHYSICAL CHEMISTRY A
Internal bond rotation in substituted methyl radicals, H2B-CH2, H3C-CH2, H2N--CH2, and HO-CH2: Hardness profiles
JOURNAL OF PHYSICAL CHEMISTRY A
Nitromethyl radical, cation, and anion. A neutralization and electron photodetachment-reionization mass spectrometric and ab initio computational study of [C,H-2,N,O-2] isomers
JOURNAL OF PHYSICAL CHEMISTRY A
Ab initio calculation of amide carbonyl stretch vibrational frequencies insolution with modified basis sets. 1. N-methyl acetamide
JOURNAL OF PHYSICAL CHEMISTRY A
Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction
JOURNAL OF PHYSICAL CHEMISTRY A
The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies
JOURNAL OF PHYSICAL CHEMISTRY A
Fluorofluoroxydioxirane and other CF2O3 isomers
JOURNAL OF PHYSICAL CHEMISTRY A
Energetics of uracil cation radical and anion radical ion-molecule reactions in the gas phase
JOURNAL OF PHYSICAL CHEMISTRY A
Direct observation of a hydrogen atom adduct to C-5 in uracil. A neutralization-reionization mass spectrometric and ab initio study
JOURNAL OF PHYSICAL CHEMISTRY A
Direct observation of a hydrogen atom adduct to 0-4 in uracil energetics and kinetics of uracil radicals
JOURNAL OF PHYSICAL CHEMISTRY A
A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions
JOURNAL OF PHYSICAL CHEMISTRY A
First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface
JOURNAL OF PHYSICAL CHEMISTRY A
Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds
JOURNAL OF PHYSICAL CHEMISTRY A
Isomerization of indole. Quantum chemical calculations and kinetic modeling
JOURNAL OF PHYSICAL CHEMISTRY A
A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species
JOURNAL OF PHYSICAL CHEMISTRY A
Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4
JOURNAL OF PHYSICAL CHEMISTRY A
Charge-transfer complexes between the amines (CH3)(n)NH3-n (n=0-3) and theClF molecule: An ab initio and density functional study on the intermolecular interaction
JOURNAL OF PHYSICAL CHEMISTRY A
A mechanistic study of the reactions of H, O ((3)p), and OH with monocyclic aromatic hydrocarbons by density functional theory
JOURNAL OF PHYSICAL CHEMISTRY A
Solvated CH5+ in liquid superacid
CHEMISTRY-A EUROPEAN JOURNAL
A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons
CHEMISTRY-A EUROPEAN JOURNAL
An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane
CHEMISTRY-A EUROPEAN JOURNAL
Thermal rearrangements of 2-vinylcyclopropylidene to cyclopentadiene and vinylallene: A theoretical investigation
CHEMISTRY-A EUROPEAN JOURNAL
Molecular hydrogen elimination from 2,5-dihydrofuran, 2,3-dihydrofuran, and 2-methyl-2,5-dihydrofuran: Quantum chemical and kinetics calculations
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
JOURNAL OF COMPUTATIONAL CHEMISTRY
Complexes of lithium cation with nitrogen trifluoride: a computational investigation on the structure and stability of Li+-(NF3) isomers
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
A comparative study of cubic B4N4 and C-8
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Highlevel ab initio and hybrid density functional theory study of the energy profile for the (CO)-C-1+(CO+)-C-2 reaction
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
A computational study of tetrahedrene: Strained alkene or dicarbene?
JOURNAL OF ORGANIC CHEMISTRY
The molecular structures and nature of interactions in CH3+Arn(n=1-8) complexes
JOURNAL OF CHEMICAL PHYSICS
Towards multireference equivalents of the G2 and G3 methods
JOURNAL OF CHEMICAL PHYSICS
The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transitionstate rate constants. II
JOURNAL OF CHEMICAL PHYSICS
O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond
JOURNAL OF CHEMICAL PHYSICS
An ab initio study of some noble gas monohalides
JOURNAL OF CHEMICAL PHYSICS
The role of the ground and excited potential energy surfaces in the O(D-1 and P-3)+SiH4 reactions: A theoretical study
JOURNAL OF CHEMICAL PHYSICS
The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules
JOURNAL OF CHEMICAL PHYSICS
Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies,and Hartree-Fock basis sets
JOURNAL OF CHEMICAL PHYSICS
Vibrational corrections to electric properties of relativistic molecules: The coinage metal hydrides
JOURNAL OF CHEMICAL PHYSICS
Enhanced long-range Si center dot center dot center dot N interactions in organosilicon cations. A theoretical study
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
Vibrational analysis and ionization potentials of XCH3 (X = Be, Mg, Ca) calculated by hybrid density functional theory and high order ab initio methods
CHEMICAL PHYSICS LETTERS
The A(1)Pi-X-1 Sigma(+) (2,0) transition in (BH)-B-11 and (BH)-B-10 observed by (1+2)-photon resonance-enhanced multiphoton ionization spectroscopy
CHEMICAL PHYSICS LETTERS
An ab initio approach to the structure and EPR parameters of formaldiminoxy radical
CHEMICAL PHYSICS LETTERS
Computational analysis of the potential energy surfaces of glycerol in thegas and aqueous phases: Effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Conformational studies of methyl 3-O-methyl-alpha-D-arabinofuranoside: An approach for studying the conformation of furanose rings
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Dissociation dynamics and stability of cyclic alkoxy radicals and alkoxideanions
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
The intrinsic stability of the noble gas-coordinated transition-metal complex ions
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Se-N interactions in selenohydroxylamine: a theoretical study
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Equilibria of simple thioenol/thiocarbonyl pairs. Comparison with the oxygen analogs and with the parent selenium and tellurium systems. A theoretical study
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Theoretical studies of unimolecular reactions of C-2-C-5 alkoxy radicals. Part I. Ab initio molecular orbital calculations
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Theoretical study of the reaction of CH3C((X)over-tilde (2)A '', (a)over-tilde (4)A(2)) with N-2
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Overestimation of the stability of the pi-delocalized versus the sigma-localized configuration in radicals by current density functionals: the case of vinylacyl radicals
THEORETICAL CHEMISTRY ACCOUNTS
Is ionized cyclopropylamine cyclic?
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
High-energy [C,H-3,N,O] cation radicals and molecules
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Rearrangement and fragmentation pathways of [C(3)H(7)Z](+) ions (Z = NH and S): are ion-neutral complexes important?
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Mechanism of the reaction of CH3SO with NO2 in relation to atmospheric oxidation of dimethyl sulfide: Experimental and theoretical study
JOURNAL OF PHYSICAL CHEMISTRY A
Theoretical study on the reaction mechanism of nickel atoms with carbon dioxide
JOURNAL OF PHYSICAL CHEMISTRY A
Thermochemical property, pathway and kinetic analysis on the reactions of allylic isobutenyl radical with O-2: an elementary reaction mechanism for isobutene oxidation
JOURNAL OF PHYSICAL CHEMISTRY A
Structures, rotational barriers, and thermodynamic properties of C-2 vinyland chlorovinyl alcohols and additivity groups
JOURNAL OF PHYSICAL CHEMISTRY A
How should we calculate transition state geometries for radical reactions?The effect of spin contamination on the prediction of geometries for open-shell saddle points
JOURNAL OF PHYSICAL CHEMISTRY A
Theoretical study of the tautomeric/conformational equilibrium of asparticacid zwitterions in aqueous solution
JOURNAL OF PHYSICAL CHEMISTRY A
Charge-transfer complexes between NH3 and the halogens F-2, ClF, and Cl-2:An ab initio study on the intermolecular interaction
JOURNAL OF PHYSICAL CHEMISTRY A
Ab initio calculation of nonbonded interactions: Are we there yet?
JOURNAL OF PHYSICAL CHEMISTRY A
Isomerization of propylene oxide. Quantum chemical calculations and kinetic modeling
JOURNAL OF PHYSICAL CHEMISTRY A
An ab initio study of the kinetics of the reactions of halomethanes with the hydroxyl radical. 1. CH2Br2
JOURNAL OF PHYSICAL CHEMISTRY A
Proton affinity of peroxyacetyl nitrate. A computational study of topical proton affinities
JOURNAL OF MASS SPECTROMETRY
Theoretical methods for computing enthalpies of formation of gaseous compounds
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15
An introduction to coupled cluster theory for computational chemists
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14
The fragmentation pathways of protonated glycine: A computational study
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Proton affinity of uracil. A computational study of protonation sites
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Molecular orbital studies of titanium nitride chemical vapor deposition: Gas phase complex formation, ligand exchange, and elimination reactions
CHEMISTRY OF MATERIALS
Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide
CHEMICAL PHYSICS
Theoretical study of structures, energetics and vibrational properties of BC2H5 species
CHEMICAL PHYSICS
The attractive quartet potential energy surface for the CH3C(a (4)A(2)) + CO reaction
CHEMICAL PHYSICS
Solvent effects on the relative stability of 4-nitro-1H-imidazole and 5-nitro-1H-imidazole. Ab initio and density functional theory calculations
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Determining the stability of three-carbon carbocations and carbanions through computing ionization energies, electron affinities and frontier molecular orbital energy gaps for corresponding radicals, cations and anions
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Complete basis set ab initio computational study of triplet oxygen atom reaction with ethane
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
A computational approach of the selective free-radical bromination of 4,5-dimethyl-thiazole with N-bromosuccinimide
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN+)
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Theoretical investigation of structures and energies of the protonated methane radical cation and ethane
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: computational considerations and applications
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
Theoretical prediction of the stability and intramolecular rearrangement reactions of heteroanalogues of cyclopropylcarbene: 2-oxiranyl-, 2-aziridinyl-, and 1-aziridinylcarbene
JOURNAL OF ORGANIC CHEMISTRY
Computational study of the electronic structure of substituted phenylcarbene in the gas phase
JOURNAL OF ORGANIC CHEMISTRY
Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)
JOURNAL OF ORGANIC CHEMISTRY
Singlet-triplet energy separation of cyclobutylidene
JOURNAL OF ORGANIC CHEMISTRY
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
JOURNAL OF CHEMICAL PHYSICS
An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl2Rh(CO)(2)](-) and [Cl2Rh(CO)](-) as case studies
JOURNAL OF CHEMICAL PHYSICS
Direct ab initio dynamics studies of N+H-2 <-> NH+H reaction
JOURNAL OF CHEMICAL PHYSICS
Nature of binding in the alkaline-earth clusters: Be-3, Mg-3, and Ca-3
JOURNAL OF CHEMICAL PHYSICS
Gas phase ion chemistry and ab initio theoretical study of phosphine. III.Reactions of PH2+ and PH3+ with PH3
JOURNAL OF CHEMICAL PHYSICS
A theoretical study of the reaction of Ti+ with ethane
JOURNAL OF CHEMICAL PHYSICS
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
JOURNAL OF CHEMICAL PHYSICS
Do branched structures exist for cyanide-containing magnesium compounds? Computational studies on a range of mixed-ligand compounds XMg(CN) (X = F, Cl, OH, SH, NH2, CH3, CN)
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Addition of ammonia to AlH3 and BH3. Why does only aluminum form 2 : 1 adducts?
INORGANIC CHEMISTRY
Franck-Condon dominated chemistry. Formation and dissociations of the dimethylhydroxysulfuranyl radical
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
A computational study on the stability of diaminocarbenes
CHEMICAL PHYSICS LETTERS