Acyl radical addition to benzene and related systems-a computational study
Keywords: شیمی محاسباتی; Acyl radical; Homolytic addition; Benzene; Naphthalene; Computational chemistry;
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C–C coupling reaction of pyridine derivatives at the dimethyl rare-earth metal cation [YMe2(THF)5]+: A DFT investigation
Keywords: شیمی محاسباتی; Group 3 metal; C–C coupling; Reductive elimination; Single electron reduction; Computational chemistry
Using multi-objective computational design to extend protein promiscuity
Keywords: شیمی محاسباتی; Protein design; Protein promiscuity; Computational chemistry; Multipurpose catalysts; Pareto Set;
QSAR-based solubility model for drug-like compounds
Keywords: شیمی محاسباتی; Chemical space; Computational chemistry; Drug discovery; Quantitative structure–activity relationships (QSAR); Solubility
Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties
Keywords: شیمی محاسباتی; Crystallization; Computational chemistry; Organic NLO materials; Physical properties
Ab initio screening of metal sorbents for elemental mercury capture in syngas streams
Keywords: شیمی محاسباتی; Computational chemistry; Mercury; Coal gasification; Thermodynamics process; Gases; Energy
Molecular structures of vinylarsine, vinyldichloroarsine and arsine studied by gas-phase electron diffraction and quantum chemical calculations
Keywords: شیمی محاسباتی; Gas electron diffraction; Arsines; Computational chemistry; Conformational analysis
A computer appraisal of BET theory, BET surface area and the calculation of surface excess for gas adsorption on a graphite surface
Keywords: شیمی محاسباتی; Adsorption; Interface; Computational Chemistry; Simulation; Surface excess; BET theory
Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods
Keywords: شیمی محاسباتی; Acridine; Computational chemistry; Density; Enthalpy of formation; Heat capacity; Ideal-gas properties; Phenazine; Vapor pressure
Hierarchical approach to conformational search and selection of computational method in modeling the mechanism of ester ammonolysis
Keywords: شیمی محاسباتی; Reaction mechanisms; Computational chemistry; Conformational search; Transition states
Regiospecific nucleophilic substitution in 2,3,4,5,6-pentafluorobiphenyl as model compound for supramolecular systems. Theoretical study of transition states and energy profiles, evidence for tetrahedral SN2 mechanism
Keywords: شیمی محاسباتی; 2,3,4,5,6-Pentafluorobiphenyl; meso-5,10,15,20-Tetrakis-(pentafluorophenyl)-porphyrin; Nucleophilic substitution; Computational chemistry; Meisenheimer complex; Tetrahedral SN2 mechanism
Large scale computational science on federated international grids: The role of switched optical networks
Keywords: شیمی محاسباتی; Grid computing; Switched optical networks; Distributed applications; Computational chemistry; Network communications
Development of a Targeted Polymorph Screening Approach for a Complex Polymorphic and Highly Solvating API
Keywords: شیمی محاسباتی; axitinib; polymorphism; polymorph screen;crystallization; desolvation; computational chemistry; crystal structure
Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study
Keywords: شیمی محاسباتی; 81.40.Pq; 82.45.Mp; 46.55.+d; 31.15.xv; Computational chemistry; ZDDP; Gradient composition; Mechanical properties;
La quÃmica computacional en el salón de clase
Keywords: شیمی محاسباتی; Computational chemistry; Computer aided teaching; Quantum chemistry;
Do bending and torsional potentials affect the unraveling dynamics of flexible polymer chains in extensional or shear flows?
Keywords: شیمی محاسباتی; Computational chemistry; Polymers; Simulation; Rheology; Rouse model; Brownian dynamics
Extractant screening and selection for methyl tert-butyl ether removal from aqueous streams
Keywords: شیمی محاسباتی; Computational chemistry; Environment; Extraction; Separations; MTBE; Extractant screening;
Revision of standard molar enthalpies of formation of glycine and l-alanine in the gaseous phase on the basis of theoretical calculations
Keywords: شیمی محاسباتی; Glycine; l-alanine; Urea; Enthalpy of formation; Enthalpy of sublimation; Computational chemistry; G3X method
DFT study on H2O activation by stepped and planar Rh surfaces
Keywords: شیمی محاسباتی; Water; Rhodium; Density functional calculations; Computational Chemistry; Oxygen promotion; Stepped surface;
Ca2+ binding to c-state of adenine nucleotide translocase (ANT)-surrounding cardiolipins enhances (ANT)-Cys56 relative mobility: A computational-based mitochondrial permeability transition study
Keywords: شیمی محاسباتی; Mitochondrion; Calcium; ADP; Mitochondrial permeability transition; Permeability transition pore; Adenine nucleotide translocase; Cardiolipin; Computational chemistry; Molecular interaction field; Molecular dynamics
Kinetic modeling of the benzyl + HO2 reaction
Keywords: شیمی محاسباتی; Kinetics; Combustion chemistry; Computational chemistry; Aromatic fuels; Toluene;
Variational calculations of structures and energetics in very floppy trimers: A new computational implementation
Keywords: شیمی محاسباتی; Computational chemistry; Bound state calculations; van der Waals systems; Variational expansion methods
Characterization of agostic interactions in theory and computation
Keywords: شیمی محاسباتی; Agostic interactions; Chemical bond; Density functional method; Ab initio calculations; Computational chemistry; Natural bond orbitals; Atoms in molecules; Electron localization function
An examination of binding motifs associated with inter-particle interactions between facetted nano-crystals of acetylsalicylic acid and ascorbic acid through the application of molecular grid-based search methods
Keywords: شیمی محاسباتی; computational chemistry; particle morphology; morphological prediction nano-clusters; inter-particle interactions; inter-particle hydrogen bonding; pharmaceutical formulation; grid-based search methods; ascorbic acid; aspirin;
Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal–phosphorus bond
Keywords: شیمی محاسباتی; Ligand effects; Stereoelectronic maps; Computational chemistry; Structure–activity relationships; Phosphorus(III) donor ligands; Data analysis
A general description of phosphorus containing functional groups
Keywords: شیمی محاسباتی; Computational chemistry; Phosphorus functional groups; Ï Donor/Ï acceptor; NBO analysis; Fukui function; Isodesmic reactions;
Hydrolysis of nerve agents by model nucleophiles: A computational study
Keywords: شیمی محاسباتی; Nerve agent; Computational chemistry; Acetylcholinesterase
Structure and conformations of N-(chloroformyl) iminosulfur dichloride, ClC(O)NSCl2
Keywords: شیمی محاسباتی; N-(Chloroformyl) iminosulfur dichloride; Conformational properties; Vibrational spectra; Computational chemistry;
Computational study of the molecular structure and reactive sites of the R and S isomers of persin diene
Keywords: شیمی محاسباتی; Diene persin; Molecular structure; Reactive sites; Computational chemistry; DFT;
Vibrational calculations for the H2O … CO complex
Keywords: شیمی محاسباتی; Computational chemistry; Infrared spectroscopy; Anharmonicity; Hydrogen bond; Water; Carbon monoxide
Silicon distribution in SAPO materials: A computational study of STA-7 Combined to 29Si MAS NMR spectroscopy
Keywords: شیمی محاسباتی; SAPO materials; Chemical disorder; Silicon distribution; 29Si NMR; Computational chemistry
Experimental validation of a kinetic multi-component mechanism in a wide HCCI engine operating range for mixtures of n-heptane, iso-octane and toluene: Influence of EGR parameters
Keywords: شیمی محاسباتی; Exhaust gas recirculation (EGR) dilution; Minor chemical species; Combustion; Kinetics; Computational chemistry; Homogeneous charge compression ignition (HCCI) auto-ignition; Experimental validation
Perspectives in the use of spectroscopy to characterise pharmaceutical solids
Keywords: شیمی محاسباتی; Amorphous forms; Computational chemistry; Multivariate analysis; Polymorphism; Processing-induced transformation (PIT); Process analytical technology (PAT); Solid state; Spectroscopic methods
Both Met(109) and Met(112) are utilized for Cu(II) coordination by the amyloidogenic fragment of the human prion protein at physiological pH
Keywords: شیمی محاسباتی; Prion protein; Cu peptide; EXAFS; CD; EPR; Computational chemistry
Preparation of the novel XC(O)SeX species (XÂ =Â Cl, Br) through matrix photochemical reactions of OCSe with Cl2 and Br2 at cryogenic temperatures
Keywords: شیمی محاسباتی; Matrix isolation; Computational chemistry; Chlorocarbonylselenyl chloride; Bromocarbonylselenyl bromide; Molecular complexes;
Some considerations on the proper use of computational tools in transition metal chemistry
Keywords: شیمی محاسباتی; Computational chemistry; Ab initio; DFT; Transition metals; Molecular magnetism; EPR
A quantitative investigation of the chemical space surrounding amino acid alphabet formation
Keywords: شیمی محاسباتی; Evolution; Computational chemistry; Origin of life
FPGA acceleration of a quantum Monte Carlo application
Keywords: شیمی محاسباتی; Reconfigurable computing; Computational chemistry; Hardware acceleration; Monte Carlo
Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes
Keywords: شیمی محاسباتی; Theoretical vibrational analysis; Supramolecular chemistry; Rotaxane; Hydrogen bond; Computational chemistry;
Analysis and refinement of the targeted QSPR method
Keywords: شیمی محاسباتی; Computational chemistry; Property prediction; QSPR; PCA; Cluster analysis; Stepwise regression
Synthesis and evaluation of 4-O-alkylated 2-deoxy-2,3-didehydro-N-acetylneuraminic acid derivatives as inhibitors of human parainfluenza virus type-3 sialidase activity
Keywords: شیمی محاسباتی; Parainfluenza virus; Sialidase; Sialic acids; Inhibition; Computational chemistry; Inhibitor design; Carbohydrates
Energetic, geometric and magnetic analysis of all-syn,trans cyclic cyclopropanes
Keywords: شیمی محاسباتی; Computational chemistry; Cyclopropane; Trannulene; DFT; Homoaromaticity; Rondelane; Strain;
Radiolyis of polytetrafluoroethylene and polystyrene catalytic supports in presence of tritiated water
Keywords: شیمی محاسباتی; Tritium; Catalyst; Isotope exchange; Radiolysis; Computational chemistry
CO2 sorption on substituted carbon materials: Computational chemistry studies
Keywords: شیمی محاسباتی; Activated carbon; Chemisorption; Computational chemistry; Thermodynamic analysis; Reactivity; Gaussian 98; DFT;
On the existence and computation of reaction invariants
Keywords: شیمی محاسباتی; Computational chemistry; Mathematical modeling; Model reduction; Nonlinear dynamics; Reaction engineering; Separation; Stoichiometry
From diatomics to drugs and dividends
Keywords: شیمی محاسباتی; Computational chemistry; Drug discovery; Grid computing; Commercialisation
Computational chemistry study of reactions, equilibrium and kinetics of chemical CO2 absorption
Keywords: شیمی محاسباتی; CO2 absorption; Solvents; Reaction mechanism; Computational chemistry
Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory
Keywords: شیمی محاسباتی; Computation; Computational chemistry; Kinetics; Reaction engineering; Hindered phenols; Hydrogen abstraction
C2H2S radical cations: Application of tandem mass spectrometry methodologies
Keywords: شیمی محاسباتی; Thioketene; Ethynylthiol; Thiirene; Tandem mass spectrometry; Computational chemistry;
Gem-diamines as highly active organocatalysts for carbon–carbon bond formation
Keywords: شیمی محاسباتی; Gem-diamines; Basic catalysis; Computational chemistry; Knoevanagel condensation