Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4, 6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformations

Intramolecular hydrogen bond in molecular and proton-transfer forms of Schiff bases

Molecular and vibrational structure of 2, 4-dinitrophenol: FT-IR, FT-Raman and quantum chemical calculations

Tautomerism and polarizability in uracil: coupled cluster and density-functional theory study

Non-planarity and solvent effects on structural and polarizability properties of cytosine tautomers

MICROWAVE SPECTRUM, STRUCTURE AND NUCLEAR QUADRUPOLE COUPLING CONSTANTS OF SULPHURYL CHLORIDE FLUORIDE, SO2CLF

GROUND-STATE GEOMETRY OF ALCL3

ABINITIO MOLECULAR-ORBITAL STUDIES OF THE STRUCTURE AND POTENTIAL-ENERGY SURFACE OF THE LIA1F4 COMPLEX

CONFORMATIONAL-ANALYSIS AND THE QUANTUM-MECHANICAL PICTURE OF INTERNAL-ROTATION IN MOLECULES

STANDARD BASIS-SETS WITH POLARIZATION FUNCTIONS

THE DETERMINATION OF THE POPULATIONS OF VIBRATIONAL LEVELS OF MOLECULES FROM ELECTRON-DIFFRACTION DATA

EFFECTIVE-CORE-POTENTIAL CALCULATIONS OF SULFUR, SELENIUM AND TELLURIUM DIOXIDES AND DIHYDRIDES

THE OBSERVATION OF THE HIGH-RESOLUTION INFRARED-SPECTRUM OF SH3+

GERMANIUM-GERMANIUM MULTIPLE BONDS - THE SINGLET ELECTRONIC GROUND-STATE OF GE2H2

X-RAY-SCATTERING IN LIQUID N-ALKYLBENZENES

ABINITIO ROHF CI CALCULATIONS OF HYPERFINE COUPLING-CONSTANTS OF SMALL PI-RADICALS

MOLECULAR-STRUCTURE AND RING DISTORTION OF PHENOL - AN ELECTRON-DIFFRACTION STUDY

MOLECULAR-STRUCTURE OF CADMIUM DIIODIDE FROM COMBINED ELECTRON-DIFFRACTION AND VIBRATIONAL SPECTROSCOPIC ANALYSIS

PYROLYSIS JET SPECTROSCOPY OF DICHLOROSILYLENE

SO(X(3)SIGMA(-)) PRODUCTION FROM THE 193 NM LASER PHOTOLYSIS OF THIONYL FLUORIDE

SUBMILLIMETER-WAVE SPECTRUM OF THE SH3+ ION - J=2-1, K=0 AND 1 TRANSITIONS

FREE JET ABSORPTION MILLIMETER-WAVE SPECTRUM OF BENZENE SULFONYL CHLORIDE

Direct imaging of excited electronic states using diffraction techniques: Theoretical considerations

Bonding, bending and the ground state of CrCl2

Electron-energy-loss spectroscopy of solid phenylacetylene

Ultrafast electron diffraction: determination of radical structure with picosecond time resolution

Quantitative evaluation of the near-C-2 symmetry of the bacterial photosynthetic reaction center

Equilibrium structure of SiF4

Flip-flops in fluorinated o-cresol

Transition metal-chlorine anions and cations: monomers, clusters, and periodic trends

Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach

On the problem of theoretical evaluation of the rotational barrier in aromatics with adjacent conjugated group: benzaldehyde and N-methylbenzamide

Steric enhancement of the strength of intramolecular hydrogen bond in 3-Cl substituted 2-(N-dimethylaminomethyl) phenols

B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN ((x)over-tilde (3)Sigma(-)) for halogen azides XN3 (X : F, Cl, Br, I)

Invariant description of the behavior of electrons in donor-acceptor molecules

Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: cyclohexamantane (C26H30)

SURVEY OF STRAINED ORGANIC-MOLECULES

EQUILIBRIUM CONFORMATIONS OF 4-MEMBERED AND 5-MEMBERED CYCLIC MOLECULES IN THE GAS-PHASE - DETERMINATION AND CLASSIFICATION

CURRENT THEMES IN MICROWAVE AND INFRARED-SPECTROSCOPY OF WEAKLY-BOUND COMPLEXES

The chemistry of vicinal polycarbonyl compounds

Cyclic aromatic systems with hypervalent centers

A different story of pi-delocalization - The distortivity of pi-electrons and its chemical manifestations

Hydrides of the main-group metals: New variations on an old theme

Sigma-and Pi-electron delocalization: Focus on substituent effects

Carbon flatland: Planar tetracoordinate carbon and fenestranes

The role of non-bonding electron pairs in intermetallic compounds

CHEMICAL APPROACHES TO THE METALORGANIC CVD OF GROUP-III NITRIDES

MOLECULAR-ORBITAL STUDY OF TETRAGONAL DISTORTIONS IN HEXAHALO COMPLEXES .1. NONDEGENERATE STATES

POLYSULFONYLAMINES .22. CRYSTAL AND MOLECULAR-STRUCTURE OF N-METHYLTHIODIMESYLAMINE

POLYSULFONYLAMINES .30. CRYSTAL AND MOLECULAR-STRUCTURE OF N-TRIFLUOROMETHYLTHIODIMESYLAMINE