Neutron diffraction and molecular dynamics study of liquid benzene and its fluorinated derivatives as a function of temperature

MOLECULAR-STRUCTURE OF BENZENE SULFONYL CHLORIDE

SULFONYL RADICALS, SULFINIC ACID, AND RELATED SPECIES - AN ABINITIO MOLECULAR-ORBITAL STUDY

MOLECULAR-STRUCTURE OF PARA-DIAMINOBENZENE IN THE GASEOUS-PHASE AND IN THE CRYSTAL

THE STRUCTURES OF COMPOUNDS CONTAINING SELENIUM NITROGEN AND TELLURIUM NITROGEN BONDS

INFRARED DIODE-LASER SPECTROSCOPY OF THE ALLYL RADICAL - THE NU-11 BAND

THE EQUILIBRIUM C-H BOND-LENGTH

POTENTIAL-ENERGY FUNCTION FOR CATION-PEPTIDE INTERACTIONS - AN AB-INITIO STUDY

A DFT study on intramolecular hydrogen bonding in 2-substituted phenols: Conformations, enthalpies, and correlation with solute parameters

MOLECULAR AND CRYSTAL-STRUCTURE OF ORTHO-TELLURATED AZOMETHINES WITH INTRAMOLECULAR N-]TE COORDINATION

MOLECULAR-STRUCTURE AND VIBRATIONAL-SPECTRUM OF P(CF3)3 - POSSIBLE EXAMPLE OF AN ALTRUISTIC COVALENT INTERACTION

BINUCLEAR METAL-CARBONYL DAB COMPLEXES .6. SYNTHESES AND SPECTROSCOPIC PROPERTIES OF MCO(CO)5MU2-CO)(DAB) (M = MN, RE - DAB = 1, 4-DIAZABUTADIENE) - X-RAY STRUCTURE OF [SIGMA2-N,SIGMA2-N,ETA2-C=N- [GLYOXAL BIS(TERT-BUTYLIMINE)]]HEXACARBONYLCOBALTMANGANESE

REACTIVE SCATTERING OF A SUPERSONIC OXYGEN ATOM BEAM - O+H2S

A QUANTITATIVE SCALE FOR THE OXIDIZING STRENGTH OF OXIDATIVE FLUORINATORS

Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil

A NEW CLASSIFICATION PRINCIPLE - THE PERIODIC SYSTEM OF FUNCTIONAL-GROUPS

GAS-PHASE STRUCTURES OF CHLORINE NITRATE AND BROMINE NITRATE (CLONO2 AND BRONO2)

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

ABINITIO STUDY OF THE VIBRATIONAL-SPECTRA OF N9-H AND N7-H ADENINE AND 9-METHYLADENINE

THEORETICAL-STUDIES OF THE 2-HYDROXYBENZOIC AND 4-HYDROXYBENZOIC ACIDS WITH COMPETING HYDROGEN-BONDS IN THE GAS-PHASE AND AQUEOUS-SOLUTION

VAPOR-PHASE STRUCTURE AND CONFORMATION OF A LONG-CHAIN NORMAL-ALKANE - ELECTRON-DIFFRACTION STUDY

PHOTOELECTRON-SPECTRA OF THE LANTHANIDE TRIHALIDES AND THEIR INTERPRETATION

UNUSUALLY LARGE GAS-SOLID STRUCTURE DIFFERENCES - A CRYSTALLOGRAPHIC STUDY OF HCN-BF3

Unraveling the electronic and vibrational contributions to deuterium isotope effects on C-13 chemical shifts using ab initio model calculations. Analysis of the observed isotope effects on sterically perturbed intramolecular hydrogen-bonded o-hydroxy acyl aromatics

ELECTRON-DIFFRACTION REINVESTIGATION OF THE MOLECULAR-STRUCTURE OF CALCIUM DIHALIDES

CRYSTAL ORBITAL DISPLACEMENT ANALYSIS OF INTERACTIONS IN THE SOLID-STATE - APPLICATION TO THE STUDY OF HOST-GUEST INTERACTIONS IN THE HOFMANN CLATHRATES

Theoretical study of O -> X (S, Se, Te) coordination in organic compounds

RELATIONS BETWEEN MEAN AMPLITUDES OF VIBRATION AND CORRESPONDING INTERNUCLEAR DISTANCES .1. BONDED AND NONBONDED CARBON-CARBON DISTANCES

MOLECULAR-STRUCTURE AND CONFORMATION OF ETHYL METHYL SULFIDE AS STUDIED BY GAS ELECTRON-DIFFRACTION

SOME COMMENTS ON THE CONFORMATIONS OF METHYL PHENYL SULFIDES, SULFOXIDES AND SULFONES

LASER-INDUCED FLUORESCENCE OF THE SICL2 RADICAL

MOLECULAR-STRUCTURES OF ALKALINE-EARTH-METAL METALLOCENES - ELECTRON-DIFFRACTION AND ABINITIO INVESTIGATIONS

AN ABINITIO STUDY OF THE STRUCTURE AND VIBRATIONAL-SPECTRA OF ALLYL AND 1, 4-PENTADIENYL RADICALS

ELECTRONIC-SPECTRUM OF ALLYL AND ALLYL-D5 RADICALS - THE B[1(2)A1][- X[1(2)A2], C[2(2)B1][-X[1(2)A2], AND D[1(2)B2][-X[1(2)A2] BAND SYSTEMS

Fenestranes in recent synthetic developments

ELECTRON-DIFFRACTION INVESTIGATION OF MOLECULAR-STRUCTURE OF BICYCLO[3, 3,1]NONANE

MOLECULAR-STRUCTURE AND VIBRATIONAL POTENTIAL FUNCTION OF HGI2-ELECTRON DIFFRACTION STUDY

THE GAS-PHASE STRUCTURE OF AZETIDINE - MICROWAVE SPECTROSCOPY, AND ELECTRON-DIFFRACTION AND NORMAL COORDINATE ANALYSIS

H-1 NUCLEAR-MAGNETIC-RESONANCE AND MOLECULAR-ORBITAL STUDIES OF THE STRUCTURE AND INTERNAL ROTATIONS IN ETHYLBENZENE

INTRAMOLECULAR HYDROGEN-BONDING AND MOLECULAR-STRUCTURE OF 2-NITRORESORCINOL FROM GAS-PHASE ELECTRON-DIFFRACTION

INTRAMOLECULAR HYDROGEN-BONDING

Supramolecular chirons based on enantiodifferentiating self-assembly between amines and alcohols (supraminols)

C-13, H-1 SPIN-SPIN COUPLING-CONSTANTS, .4. ADAMANTANE

INFRARED SPECTROSCOPIC ANALYSIS OF NU(CH) VIBRATIONS OF CYCLIC-COMPOUNDS - 1, 4-DIOXANE, 1,4-DITHIANE, 1,4-OXATHIANE AND CYCLOHEXANE

A MOLECULAR-ORBITAL STUDY OF NITROGEN INVERSION IN ANILINE WITH EXTENSIVE GEOMETRY OPTIMIZATION

GEMINAL SILICA HYDROXYLS AS ADSORBING SITES - AN ABINITIO STUDY

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

Ab initio molecular orbital study of the conformational energies (- Delta G degrees or A values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

Changeable pore sizes allowing effective and specific recognition by a molybdenum-oxide based "nanosponge": En route to sphere-surface and nanoporous-cluster chemistry

ELECTRON-DIFFRACTION INVESTIGATION OF MOLECULAR-STRUCTURE OF DIPHENYL SULFIDE