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Surface structures of oxides and halides and their relationships to catalytic properties
ADVANCES IN CATALYSIS, VOL 46
Studying the length of trans conformational sequences in polyethylene using Raman spectroscopy: a computational study
POLYMER
Linking the atomistic scale and the mesoscale: molecular orbital and solidstate packing calculations on poly(p-phenylene)
POLYMER
Ab initio calculation and quasi-classical dynamics study of the two lowestpotential energy surfaces of the O(D-1) plus HBr system
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Spectroscopic and quantum chemical study on electronic and geometric properties of free and embedded dithizone molecules
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Ligand effects and dimer formation in dicoordinated copper(I) complexes
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Ionization and protonation of MgC3: A theoretical study
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Theoretical study of the Si-H group as potential hydrogen bond donor
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
High-level ab initio study of the N+(P-3)+SH2 reactions in the gas phase: Role of spin-forbidden pathways
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Perturbation of the intramolecular hydrogen bonds of glucose by Cu+ association
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
High-pressure elastic properties of major materials of Earth's mantle fromfirst principles
REVIEWS OF GEOPHYSICS
Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations
JOURNAL OF MOLECULAR MODELING
Theoretical vibrational spectra of cyclohexanecarboxaldehyde
JOURNAL OF MOLECULAR MODELING
Structure and adsorption properties of MoO3: insights from periodic density functional calculations
JOURNAL OF MOLECULAR MODELING
F-2-defect-based model for latent image formation and interactions of O, O- and O2- adsorbates at AgCl and AgBr (001) surfaces: DFT calculations
JOURNAL OF MOLECULAR MODELING
Conformation and absolute configuration of 11,12-cyclopropyl retinal analogs - an RHF/DFT/CIS study
JOURNAL OF MOLECULAR MODELING
Modeling the deamidation of asparagine residues via succinimide intermediates
JOURNAL OF MOLECULAR MODELING
Molecular mechanics with fluctuating atomic charges - a new force field with a semi-empirical charge calculation
JOURNAL OF MOLECULAR MODELING
Concerning the solvent effect in the tautomerism of uracil, 5-fluorouracil, and thymine by density-functional theory and ab initio calculations
JOURNAL OF MOLECULAR MODELING
Molecular modeling in mineralogy and geochemistry
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
Structure and reactivity of semiconducting mineral surfaces: Convergence of molecular modeling and experiment
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
First principles theory of mantle and core phases
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
Modeling the kinetics and mechanisms of petroleum and natural gas generation: A first principles approach
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
Calculating the NMR properties of minerals, glasses, and aqueous species
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
Interpretation of vibrational spectra using molecular orbital theory calculations
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
Molecular orbital modeling and transition state theory in geochemistry
MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
A theoretical prediction of potentially observable lithium compounds with planar tetracoordinate carbons
ORGANIC LETTERS
Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity
ORGANIC LETTERS
Modeling alkali atoms deposition on TiO2 (110) surface
JOURNAL OF PHYSICAL CHEMISTRY B
Structure and energetics of Gd(III) interactions with water and ammonia
JOURNAL OF PHYSICAL CHEMISTRY B
First-principles study of the lithium interaction with polycyclic aromatichydrocarbons
JOURNAL OF PHYSICAL CHEMISTRY B
TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations
JOURNAL OF PHYSICAL CHEMISTRY B
Influence of the local geometry of zeolite active sites and olefin size onthe stability of alkoxide intermediates
JOURNAL OF PHYSICAL CHEMISTRY B
Boron B-12 cluster embedded in graphitic fragments
JOURNAL OF PHYSICAL CHEMISTRY B
Modeling Zn2+-cysteinate complexes in proteins
JOURNAL OF PHYSICAL CHEMISTRY B
Thermal decomposition of solid cyclotrimethylene trinitramine
JOURNAL OF PHYSICAL CHEMISTRY B
Transformation of pyridine to alpha-pyridyl on W(110) as probed by vibrational spectroscopy: Experiments and calculations
JOURNAL OF PHYSICAL CHEMISTRY B
A periodic density functional theory analysis of the effect of water molecules on deprotonation of acetic acid over Pd(III)
JOURNAL OF PHYSICAL CHEMISTRY B
A dynamic model for electron transport in DNA
JOURNAL OF PHYSICAL CHEMISTRY B
Metal atoms and particles on oxide supports: Probing structure and charge by infrared spectroscopy
JOURNAL OF PHYSICAL CHEMISTRY B
Further quantum mechanical evidence that difluorotoluene does not hydrogenbond
JOURNAL OF PHYSICAL CHEMISTRY B
Energetics and dynamics of enzymatic reactions
JOURNAL OF PHYSICAL CHEMISTRY B
Characterization of the phase behavior and complexation in the heptanoic acid-heptylamine-water system
JOURNAL OF PHYSICAL CHEMISTRY B
Structure of the first-shell active site in metallolactamase: Effect of water ligands
JOURNAL OF PHYSICAL CHEMISTRY B
Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: The case of the tryptophan-histidine pair
JOURNAL OF PHYSICAL CHEMISTRY B
Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite
JOURNAL OF PHYSICAL CHEMISTRY B
A DFT study of methanol adsorption in 8T rings of chabazite
JOURNAL OF PHYSICAL CHEMISTRY B
An MD/QM study of the chorismate mutase-catalyzed Claisen rearrangement reaction
JOURNAL OF PHYSICAL CHEMISTRY B
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
Protonic defects in hydrogen bonded liquids: Structure and dynamics in ammonia and comparison with water
JOURNAL OF PHYSICAL CHEMISTRY B
Electronic structure of defect centers P1, P2, and P4 in P-doped SiO2
JOURNAL OF PHYSICAL CHEMISTRY B
Reactivity of hydroxyl radicals on hydroxylated quartz surface. 1. Clustermodel calculations
JOURNAL OF PHYSICAL CHEMISTRY B
Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy
JOURNAL OF PHYSICAL CHEMISTRY B
Sulfur adsorption at GaAs: Role of the adsorbate solvation and reactivity in modification of semiconductor surface electronic structure
JOURNAL OF PHYSICAL CHEMISTRY B
A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations
JOURNAL OF PHYSICAL CHEMISTRY B
Geometrical and vibrational properties of nucleic acid constituents interacting with explicit water molecules as analyzed by density functional theory calculation. 1. Uracil+n(w)H(2)O (n(w)=1,...,7)
JOURNAL OF PHYSICAL CHEMISTRY B
A novel theoretical model for molecular recognition of multiple-site interacting systems using density response functions
JOURNAL OF PHYSICAL CHEMISTRY B
Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data
JOURNAL OF PHYSICAL CHEMISTRY B
DFT calculations on the protonation of alkanes on HF/SbF5 superacids usingcluster models
JOURNAL OF PHYSICAL CHEMISTRY B
Disrupting helix formation in unsolvated peptides
JOURNAL OF PHYSICAL CHEMISTRY B
First principle study to correlate location and activity of ruthenium oxide incorporated in alkali-metal hexatitanates
JOURNAL OF PHYSICAL CHEMISTRY B
Effect of a methyl-protecting group on the adsorption of pyrrolidine on Si(100)-2 x 1
JOURNAL OF PHYSICAL CHEMISTRY B
Molecular dynamics simulations and spectroscopic studies of amorphous tetraglyme (CH3O(CH2CH2O)(4)CH3) and tetraglyme : LiCF3SO3 structures
JOURNAL OF PHYSICAL CHEMISTRY B
Identifying framework titanium in TS-1 zeolite by UV resonance Raman spectroscopy
JOURNAL OF PHYSICAL CHEMISTRY B
Protonation of an H2O dimer by a zeolitic Bronsted acid site
JOURNAL OF PHYSICAL CHEMISTRY B
Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study
JOURNAL OF PHYSICAL CHEMISTRY B
Medium effects on the reductive cleavage of the carbon-halogen bond in methyl and methylene halides
JOURNAL OF PHYSICAL CHEMISTRY B
Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. I. Infrared spectra
JOURNAL OF PHYSICAL CHEMISTRY B
Kinetic and computational studies of the composition and structure of activated complexes in the asymmetric deprotonation of cyclohexene oxide by a norephedrine-derived chiral lithium amide
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
The Mills-Nixon effect and chemical reactivity - methyl cation affinity ofsome cycloalkabenzenes
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
The proton affinity of some extended pi-systems involving guanidine and cyclopropenimine subunits
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Theoretical study of the ring opening of phosphirane and silirane: contrasting mechanisms of hydrogen migration
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Effects of CH-O and CH-pi interactions on the conformational preference ofa crownophane core unit
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Comparative spectroscopic and theoretical studies on the conformation of some alpha-diethoxyphosphoryl carbonyl compounds and their alpha-ethylsulfonyl analogues
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
Syntheses and X-ray crystal structures of derivatives of 2,2 ',4,4 ',6,6 '-hexaiodobiphenyl
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
Compounds featuring a bond between a Group 13 (M) and a Group 15 element (N or P) and with the formulae HmMNHn and HmMPHn: structural aspects and bonding
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Surprising diversity of non-classical silicon-hydrogen interactions in half-sandivich complexes of Nb and Ta: M-H center dot center dot center dot Si-Cl interligand hypervalent interaction (IHI) versus stretched and unstretched beta-Si-H center dot center dot center dot M agostic bonding
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Unexpected formation of gallium-gallium single bonds by irradiation of thehydride [(Me3C)(2)GaH](3)
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Oligomeric structures of the crystalline dimethylamine adducts Me-2(H)N center dot MH3 (M = Al or Ga) and the dimethylamido derivative [Me2NGaH2](3)
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Interdependence of phosphorus-31-selenium-77 NMR coupling constants in bicyclic phosphorus selenide compounds
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Silver complexes with triazolopyrimidine ligands containing an exocyclic oxygen atom: X-ray evidence for an unusual tautomeric form
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
Ion rearrangement at the beginning of cluster formation: methyl substitution effects on the internal S(N)2 reaction in the proton-bound dimers of acetonitrile and alcohols
EUROPEAN JOURNAL OF MASS SPECTROMETRY
Water complexes as catalysts in atmospheric reactions
PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
Significance of water complexes in the atmosphere
PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
Computing molecular complexes in Earth's and other atmospheres
PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
The interaction of oligo(ethylene glycol) with water: Testing an atomisticforce field for transferability
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Theoretical investigation of the photoelectron spectra of the vinylidene anions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Theoretical study of the electronic structure of XCCP molecules (X = H, F,Cl, Br, I): carbene vs. phosphinidene
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
The (A)over-tilde (2)Sigma(+) <- (X)over-tilde (2)Pi transition of the NO center dot CH4 and NO center dot CD4 complexes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Infrared and Raman spectroscopic study of carboxylic acids in heavy water
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
The mechanism of the reaction FH+H2C=CH2 -> H3C-CFH2. Investigation of hidden intermediates with the unified reaction valley approach
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Structures of mercury clusters in a quantum-empirical hybrid model
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Conformational preferences, rotational barriers and energetics of purine nucleobase rotation and dissociation in square planar platinum(II) antitumour complexes: Structure-activity correlation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
DFT study of MoS2 and hydrogen adsorbed on the (10(1)over-bar0) face of MoS2
PHYSICAL CHEMISTRY CHEMICAL PHYSICS