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Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
JOURNAL OF PHYSICAL CHEMISTRY B
Analytical energy gradients for local coupled-cluster methods
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
The electronic spectra of symmetric cyanine dyes: A CASPT2 study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Factors controlling the addition of carbon-centered radicals to alkenes-anexperimental and theoretical perspective
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Efficient evaluation of one-center three-electron Gaussian integrals
THEORETICAL CHEMISTRY ACCOUNTS
Fourier transform infrared and Raman spectra, vibrational assignment and ab initio calculations of terephthalic acid and related compounds
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Detailed kinetic study of the growth of small polycyclic aromatic hydrocarbons. 1. 1-naphthyl plus ethyne
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
Nitrobenzene isomers
JOURNAL OF PHYSICAL CHEMISTRY A
Calculation of the structures, stabilities, and properties of mercury sulfide species in aqueous solution
JOURNAL OF PHYSICAL CHEMISTRY A
Cluster ion thermal decomposition (I): Experimental kinetics study and ab initio calculations for HSO4-(H2SO4)(x)(HNO3)(y)
JOURNAL OF PHYSICAL CHEMISTRY A
Stereochemistry of radical halogenation reactions. An ab initio molecular orbital study
JOURNAL OF PHYSICAL CHEMISTRY A
Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction
JOURNAL OF PHYSICAL CHEMISTRY A
Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study
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
Hydroxyl radical adducts to pyridine. The generation and properties of theelusive N-hydroxypyridyl radical
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
Spin-orbit splittings in the third-row transition elements: Comparison of effective nuclear charge and full Breit-Pauli calculations
JOURNAL OF PHYSICAL CHEMISTRY A
A Gaussian-2 ab initio study of the [C2H5S](-) potential energy surface: I. Structures and energetics of [C2H5S](-) anions and fragmentation pathwaysof the thioethoxide anion
JOURNAL OF PHYSICAL CHEMISTRY A
Addition vs abstraction reactions of the methyl radical with nitrones, alkenes, aldehydes, and imines
JOURNAL OF PHYSICAL CHEMISTRY A
CF2XCF2X and CF2XCF2 center dot radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments
JOURNAL OF PHYSICAL CHEMISTRY A
Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry
JOURNAL OF PHYSICAL CHEMISTRY A
Effect of basis set superposition error (BSSE) upon ab initio calculationsof organic transition states
JOURNAL OF PHYSICAL CHEMISTRY A
Direct dynamic studies on tropospheric reactivity of fluorinated ethanes: Scope and limitations of the general reaction parameter method
JOURNAL OF PHYSICAL CHEMISTRY A
Reactions in the Al-H-Cl system studied by ab initio molecular orbital anddensity functional methods
JOURNAL OF PHYSICAL CHEMISTRY A
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
A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
Potential coupling of intramolecular to intermolecular modes: an ab initiostudy of the amino inversion and van der Waals motions in the aniline-argon complex
CHEMICAL PHYSICS
Quantum chemical studies of Cl- ...HNO complex in the singlet and triplet electronic states
BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
A critical comparison of theoretical and experimental electronic spectrum and potential energy curves of HF molecule and its positive and negative ions
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Individually selecting multi-reference CI and its application to biradicalic cyclizations
COMPUTERS & CHEMISTRY
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
MOLECULAR PHYSICS
Exact geometries from quantum chemical calculations
JOURNAL OF MOLECULAR STRUCTURE
Vibrational analysis of nicotinic acid species based on ab initio molecular orbital calculations
JOURNAL OF MOLECULAR STRUCTURE
The improved virtual orbital-complete active space configuration interaction method, a "packageable" efficient ab initio many-body method for describing electronically excited states
JOURNAL OF CHEMICAL PHYSICS
Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions
JOURNAL OF CHEMICAL PHYSICS
Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry
JOURNAL OF CHEMICAL PHYSICS
Introduction of n-electron valence states for multireference perturbation theory
JOURNAL OF CHEMICAL PHYSICS
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
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
A phase-space method for arbitrary bimolecular gas-phase reactions: Application to the CH3CHO+HOand CH3OOH+HOreactions
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Acidity of the Bronsted acid sites of zeolites
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Are there two different geometric isomers of the O=C=N=C=O cation?
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
Homolysis of allyloxy(hydroxy)carbene. A density functional theory and ab initio study
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Se-N interactions in selenohydroxylamine: 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
Calculation of aqueous proton dissociation constants of quinoline and hydroxyquinolines: A comparison of solvation models
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Enthalpy of formation of selected carbonyl radicals from theory and comparison with experiment
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Addition complex formation vs. direct abstraction in the OH+C2H4 reaction
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Analysis of fourth-order Moller-Plesset limit energies: the importance of three-electron correlation effects
THEORETICAL CHEMISTRY ACCOUNTS
Theoretical study of the stability of myrsinone in vacuo and in solution
THEORETICAL CHEMISTRY ACCOUNTS
Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters
THEORETICAL CHEMISTRY ACCOUNTS
Cation pi interaction between acetylcholine and the benzene ring
THEORETICAL CHEMISTRY ACCOUNTS
Structure and stability of gold-substituted diborane, boranes, and borohydride ions
THEORETICAL CHEMISTRY ACCOUNTS
Is ionized cyclopropylamine cyclic?
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Dehydration of ionized propanol in the gas phase
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
Properties of atoms in molecules: Atoms forming molecules
JOURNAL OF PHYSICAL CHEMISTRY A
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
Can hydrocarbon chains be disrupted by fast O(3P) atoms?
JOURNAL OF PHYSICAL CHEMISTRY A
Acidity of organic molecules in the gas phase and in aqueous solvent
JOURNAL OF PHYSICAL CHEMISTRY A
G3(MP2) calculations of enthalpies of hydrogenation, isomerization, and formation of bi- and tricyclic C-8 and C-10 hydrocarbons. The bicyclo[3.3.0]octenes and triquinacenes
JOURNAL OF PHYSICAL CHEMISTRY A
Unimolecular reactions of protonated hydrogen peroxide: A quantum chemicalsurvey
JOURNAL OF PHYSICAL CHEMISTRY A
Condensation reactions between 1,3-butadiene radical cation and acetylene in the gas phase
JOURNAL OF PHYSICAL CHEMISTRY A
Characterization of aromatic-amide(side- chain) interactions in proteins through systematic ab initio calculations and data mining analyses
JOURNAL OF PHYSICAL CHEMISTRY A
Theoretical studies on excited states of a phenolate anion in the environment of photoactive yellow protein
JOURNAL OF PHYSICAL CHEMISTRY A
Ab initio calculations of absolute pK(a) values in aqueous solution II. Aliphatic alcohols, thiols, and halogenated carboxylic acids
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
Protonation sites in methyl nitrate and the formation of transient CH4NO3 radicals. A neutralization-reionization mass spectrometric and computational study
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Configuration-based multi-reference second order perturbation theory
SCIENCE IN CHINA SERIES B-CHEMISTRY
Molecular orbital studies of titanium nitride chemical vapor deposition: Gas phase complex formation, ligand exchange, and elimination reactions
CHEMISTRY OF MATERIALS
Aromatic base stacking in DNA: From ab initio calculations to molecular dynamics simulations
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide
CHEMICAL PHYSICS
Protonation of archetypal aromatic and antiaromatic systems - G2 studies of benzene and cyclobutadiene
CHEMICAL PHYSICS
The attractive quartet potential energy surface for the CH3C(a (4)A(2)) + CO reaction
CHEMICAL PHYSICS
Theoretical investigation on the conformational preferences of sulfinimines
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
The analytic gradient with a reduced molecular orbital space for the equation-of-motion coupled-cluster theory: Systematic study of the magnitudes and trends in simple molecules
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method
JOURNAL OF COMPUTATIONAL CHEMISTRY
Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method
PARALLEL COMPUTING
Structure and nonlinear electrical properties of squaric acid derivatives:a theoretical study of the conformation and deprotonation effects
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Pyramidane 2. Further computational studies: potential energy surface, basicity and acidity, electron-withdrawing and electron-donating power, ionization energy and electron affinity, heat of formation and strain energy, andNMR chemical shifts
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
An ab initio study of the interaction of alkali metals with the HCN/HNC system
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Self-associative base-pairing in some nitrogen heterocycles: a PM3 SCF-MO study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Simulation of the solid state vibrational spectra of aminodichloroborane and ammonia boron trichloride
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
What correlation effects are covered by density functional theory?
MOLECULAR PHYSICS
Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)
JOURNAL OF ORGANIC CHEMISTRY
Cheletropic decomposition of cyclic nitrosoamines revisited: The nature ofthe transition states and a critical role of the ring strain
JOURNAL OF ORGANIC CHEMISTRY
G3(MP2) calculation of the enthalpies of formation, isomerization and hydrogenation of cubane and cyclooctatetraene
JOURNAL OF MOLECULAR STRUCTURE
The infrared spectrum of matrix-isolated methane - rotation or dimerization?
JOURNAL OF MOLECULAR STRUCTURE
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
JOURNAL OF CHEMICAL PHYSICS
Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level
JOURNAL OF CHEMICAL PHYSICS
Structural and thermodynamic description of supercritical argon with ab initio potentials
JOURNAL OF CHEMICAL PHYSICS
C-H center dot center dot center dot O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?
JOURNAL OF CHEMICAL PHYSICS