SALIENT FEATURES OF QUASI-CRYSTALS

A MOLECULAR-ORBITAL BASED MOLECULAR MECHANICS APPROACH TO STUDY CONJUGATED HYDROCARBONS

Calculation of vibrational spectra of linear tetrapyrroles. 1. Global sets of scaling factors for force fields derived by ab initio and density functional theory

Reactive E=C[p-p]pi systems .46. Syntheses and X-ray crystal-structure analyses of trifluoromethyl-substituted ketiminodiselanes, selenoamides and selenoacrylamides

SIMILARITIES AND DIFFERENCES BETWEEN PHENOXYL AND TYROSINE PHENOXYL RADICAL STRUCTURES, VIBRATIONAL FREQUENCIES, AND SPIN-DENSITIES

PCM study of the solvent and substituent effects on the conformers, intramolecular hydrogen bonds and bond dissociation enthalpies of 2-substituted phenols

AN IMPROVED EMPIRICAL FORCE-FIELD FOR SATURATED-HYDROCARBONS

CHAOS AND GRAPHICS INTRODUCTION BY THE ASSOCIATE EDITOR

Insertion of Cp*GeCl into a tungsten-chlorine bond and crystal structures of the germylenes Cp*GeCl, [Cp*GeBr](2), and [Cp*Ge][BF4] (Cp* = pentamethylcyclopentadienyl)

TITANIUM, ZIRCONIUM AND HAFNIUM - ANNUAL SURVEY COVERING THE YEAR 1977

THE PSYCHOBIOLOGICAL BASIS OF HEURISTIC SYNTHESIS PLANNING MAN, MACHINE AND THE CHIRON APPROACH

Fenestranes in recent synthetic developments

Kinetics and mechanism of the OH+C6H6 reaction: A detailed analysis with first-principles calculations

Electronic against steric effects in distorted amides

CARBYNE CARBYNE COUPLING AT A SINGLE METAL CENTER - SYNTHESIS AND STRUCTURE OF BIS(DIETHYLAMINO)ACETYLENE COMPLEXES OF MOLYBDENUM(II) AND TUNGSTEN(II)

Electronic absorption spectra of closed and open-shell tetrathiafulvalenes: the first time-dependent density-functional study

A new perspective in the Lewis acid catalyzed ring opening of epoxides. Theoretical study of some complexes of methanol, acetic acid, dimethyl ether, diethyl ether, and ethylene oxide with boron trifluoride

Density-functional-derived structures, spin properties, and vibrations for phenol radical cation

Blue-shifting hydrogen bonds - are they improper or proper?

HALOGENATION AT A DIMOLYBDENUM(V) AND DITUNGSTEN(V) SULFUR BRIDGE - METALLOSULFENYL HALIDES M(2)(MU-SX) AND [M(2)(MU-SX(3))](N) - CHARGE-TRANSFER INTERACTIONS

Structural symmetry and protein function

A survey of interaction in some macrocyclic compounds

SUBSTITUENT EFFECTS ON THE STRUCTURES AND ENERGIES OF ISOCYANATES AND IMINES BY AB-INITIO MOLECULAR-ORBITAL CALCULATIONS

Intrinsic torsional potential parameters for conformational analysis of peptides and proteins

(N-Methylthiocarbamoyl)tetrathiafulvalene derivatives and their radical cations: synthetic and X-ray structural studies

THE IMPACT OF CHIRALITY ON DRUG MANUFACTURING ON THE INDUSTRIAL-SCALE

Molecular mechanics calculations (MM3) on silanes

A computational study of conformations and conformers of 1, 3-dithiane (1,3-dithiacyclohexane)

Structure and bonding in silver halides. A quantum chemical study of the monomers: Ag2X, AgX, AgX2, and AgX3 (X = F, Cl, Br, I)

Thermolysis of alkyl sulfoxides and derivatives: A comparison of experiment and theory

Geometries of transition-metal complexes from density-functional theory

APPLICATION AND EVALUATION OF ABINITIO CHEMICAL-SHIFT CALCULATIONS FOR BORANES AND CARBORANES - HOW RELIABLE ARE ACCURATE EXPERIMENTAL STRUCTURES

Experimental charge density studies of cyclotetrasilazane and metal complexes containing the di-and tetraanion - Research report

APPLICATION OF A UNIVERSAL FORCE-FIELD TO ORGANIC-MOLECULES

Synthesis and characterization of palladium(II) complexes with new polydentate nitrogen ligands. Dynamic behavior involving Pd-N bond rupture. X-ray molecular structure of [{Pd(eta(3)-C4H7)}(2)(Me-BPzTO)](4-MeC6H4SO3) [Me-BPzTO = 4, 6-bis(4-methylpyrazol-1-yl)-1,3,5-triazin-2-olate]

Chemical bonding in phosphane and amine complexes of main group elements and transition metals

ON THE USE OF CONFORMATIONALLY DEPENDENT GEOMETRY TRENDS FROM ABINITIO DIPEPTIDE AND OLIGOPEPTIDE STUDIES IN EMPIRICAL PEPTIDE MODELING

Complexes of carbene analogs with Lewis bases: matrix IR spectroscopy and quantum-chemical studies

ELECTRON-DIFFRACTION ANALYSIS OF XY2 AND XY3 MOLECULES WITH LARGE-AMPLITUDE MOTION .1. DYNAMIC-MODEL AND MOLECULAR-SCATTERING FUNCTION

Flash vacuum pyrolysis over magnesium. Part 1. Pyrolysis of benzylic, other aryl/alkyl and aliphatic halides

Organic chlorine as a hydrogen-bridge acceptor: Evidence for the existence of intramolecular O-H center dot center dot center dot Cl-C interactions in some gem-alkynols

Experimental gas phase H-1 NMR spectra and basis set dependence of ab initio GIAO MO calculations of H-1 and C-13 NMR absolute shieldings and chemical shifts of small hydrocarbons

ELECTRON-DIFFRACTION AND MOLECULAR-STRUCTURE - A METHOD FOR THE DETERMINATION OF STRUCTURE

Chemical bonding in hypervalent molecules revised. 2. Application of the atoms in molecules theory to Y(2)XZ and Y(2)XZ(2) (Y = H, F, CH3; X = O, S, Se; Z = O, S) compounds

Remarkable reactions of cationic carbyne complexes of manganese, rhenium, and diiron with carbonylmetal anions

GERMASILENE (H2GE=SIH2) AND ITS ISOMERS SILYLGERMYLENE AND GERMYLSILYLENE - BOND-DISSOCIATION ENERGIES, PI-BOND ENERGIES, AND PREDICTIONS OF ISOMERIC STABILITY

Synthesis of pyrazinoporphyrazine derivatives functionalised with tetrathiafulvalene (TTF) units: X-ray crystal structures of two related TTF cyclophanes and two bis(1, 3-dithiole-2-thione) intermediates

2, 2 '-selenobis(acetic acid), Se(CH2C(O)OH)(2): an old compound with a novel structure

Theoretical study of the trapping of the OOH radical by coenzyme Q

ABINITIO CALCULATED GEOMETRIES AND CHARGE-DISTRIBUTIONS FOR H4SIO4 AND H6SI2O7 COMPARED WITH EXPERIMENTAL VALUES FOR SILICATES AND SILOXANES