J. E. BOGGS

Determination of sets of solute descriptors from chromatographic measurements

Microwave Spectrum, Internal Rotation, Dipole Moment, Quadrupole Coupling, and Structure of Nitrosomethane

Vibrational analysis of polyacetylene and copoly(acetylene+acetylene-d2): In-plane vibrations of t r a n s-polyene chains

The ORCA quantum chemistry program package

ReaxFF:  A Reactive Force Field for Hydrocarbons

X‐Ray Analysis of trans‐9, 10‐Dihydroxy‐9,10‐diphenyl‐9,10‐dihydroanthracene and Its 1:2 Molecular Complex with Methanol, and Structural Comparison with the Related 1:1 Ethanol and 1:1 1,4‐Butanediol Adducts

Structure of a 1:1 molecular complex of trans-9,10-dihydroxy-9,10-diphenyl-9,10-dihydroanthracene with ethanol

Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics

The Organosulfur Chemistry of the Genus Allium – Implications for the Organic Chemistry of Sulfur

Ground state relaxation measurements by laser-induced depopulation

The chemistry of sulfines

Molecular Force Fields of s-trans-1,3-Butadiene and the Second Stable Conformer

Photocatalytic degradation of organic water contaminants: Mechanisms involving hydroxyl radical attack

An ab initio study of the in-plane harmonic force fields and fundamental vibration frequencies of cis- and trans-1,3-butadiene

Pseudospectral Hartree–Fock theory: Applications and algorithmic improvements

Molecular mechanics (MM3) calculations on conjugated hydrocarbons

Molecular Vibrations of Solvated Uracil. Ab Initio Reaction Field Calculations and Experiment

Model solvent systems for QSAR. Part 3. An LSER analysis of the ‘critical quartet.’ New light on hydrogen bond strength and directionality

Structure and conformations of cyclohexene,1,4-cyclohexadiene, and 1,3-cyclohexadiene

Semiclassical theory of inelastic molecular collisions: Rotational transitions in small-angle dipole–dipole scattering

Density of vibrational states in trans-polyene: comparison with the infrared, Raman and neutron spectra of trans-polyacetylene

Room temperature ionic liquids as novel media for ‘clean’ liquid–liquid extraction

Semiclassical theory of the effects of collisions between rotors on molecular spectral line shapes. I

Semiclassical theory of the effects of collisions between rotors on molecular spectral lineshapes. II. Calculations for several systems

Estimation of the torsional potential for perfluorodi-methyl ether from electron-diffraction data

Relative contributions of ΔJ = 2 and ΔJ = 1 transitions in rotationally inelastic collisions of polar molecules

Aromatic Trifluoromethylation with Metal Complexes

The geometric and dynamic structures of fluorocarbons and related compounds

Microwave spectrum of silyl methyl ether

The measurement and interpretation of T1 and T2 in the inversion doublets of 15NH3 and the rotational transitions in OCS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Rigid lattice proton NMR study of the constitutive water of titanium oxides (rutile, anatase, amorphous oxide)

COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Contributions of resonance, hybridization, and nonbonded interactions to the structure of butadiene

An Electron Diffraction Study of Trifluoronitrosomethane

Proton Magnetic Resonance Studies of Polycrystalline Uranium Oxide Hydrates. I. β-UO32H2O

Interpretation of the vibrational spectra of matrix‐isolated uracil from scaled ab initio quantum mechanical force fields

Geometries and electronic structures of sulfine and thioformaldehyde

Proton Magnetic Resonance Studies of Polycrystalline Uranium Oxide Hydrates. III. UO42H2O

The linewidth of rotational transitions of OCS, CHF₃and OCS-CHF₃mixtures