COMPARISON OF THE STRUCTURE OF LIQUID AMIDES AS DETERMINED BY DIFFRACTION EXPERIMENTS AND MOLECULAR-DYNAMICS SIMULATIONS

Conformational aspects of the p-nitrosophenolate anion and related compounds: NMR study and ab initio 6-31G optimizations of molecular structures

Computational study on the ring distortions of 1, 4-dicyanobenzene in the gas phase and in the crystal

How many uracil tautomers there are? Density functional studies of stability ordering of tautomers

On the kinetic stability of the SH3X species with X = F, Cl

Overtone-induced chemistry of trifluoroacetic acid: An experimental and theoretical study

Synthesis and structure of N-arylimines of beta-tellurocyclohexenals with the intramolecular coordination N -> Te bonds

Vibrational analysis and conformational study of 3-dimethylamino-2-acetyl propenenitrile and 3-dimethylamino-2-methylsulfonyl propenenitrile

BOND DISTANCES AND ESTIMATED BENDING FREQUENCIES OF SOME 1ST ROW TRANSITION-METAL DIHALIDES - ELECTRON-DIFFRACTION STUDIES

RELATIONSHIP BETWEEN VIBRATIONAL AMPLITUDES AND INTERNUCLEAR DISTANCES .6. BONDED CX DISTANCES

CALCULATIONS OF THERMODYNAMIC SULFUR ISOTOPE EFFECT

MOLECULAR POLARIZABILITY OF ORGANIC-COMPOUNDS AND THEIR COMPLEXES .31. CALCULATION OF ANISOTROPIC POLARIZABILITY OF BENZENE HALO-SUBSTITUENTS AND METHYL-SUBSTITUENTS IN THE APPROXIMATION OF A FIELD SYSTEM

MOLECULAR POLARIZABILITY OF ORGANIC-COMPOUNDS AND THEIR COMPLEXES .24. COMPUTATION OF POLARIZABILITY OF AROMATIC HETEROCYCLES AND THEIR SUBSTITUENTS IN THE APPROXIMATION OF FIELD SYSTEM

SOLUTION STRUCTURE OF A MAMMALIAN PCB-BINDING PROTEIN IN COMPLEX WITH A PCB

Structure of molecules and assemblies

Electrostatic interactions and conformations of zwitterionic pyridinium alkanoates

Matrix isolation of intermediates on the activated surface of silicon dioxide: The capabilities of the technique in the studies of mechanisms and efficiencies of chemical reactions

Reactivity and anisotropic interaction of 1, 3,5-C6H3F3 and C6F6 with He*(2(3)S) atoms: Comparison with mono-and di-fluorobenzenes

Inorganic chemistry goes protein size: A Mo-368 nano-hedgehog initiating nanochemistry by symmetry breaking

Ab initio and density functional theory study of the enthalpies of formation of F2SOx and FCISOx (x = 1, 2)

Simultaneous variation of multipole parameters and Gram-Charlier coefficients in a charge-density study of tetrafluoroterephthalonitrile based on X-ray and neutron data

Validity of the Hammett equation for isolated molecules: basicity of 3-and 4-substituted benzonitriles

THE X-RAY CRYSTAL-STRUCTURES OF SEBR3SBF6 AND TEBR3ASF6

GAS-PHASE ELECTRON-DIFFRACTION STUDY OF 1-CHLORO-2, 4-DIMETHYL-1,2-DIHYDRO-1,5,2,3-PHOSPHAOXADIAZOLE, ME-N-N=C(ME)-O-P-CL

CONTRIBUTIONS FROM ELECTRON CORRELATION TO THE RELATIVE STABILITIES OF THE TAUTOMERS OF NUCLEIC-ACID BASES

CHARACTERIZATION OF TRANSITION-STATES BY ISOTOPIC MAPPING AND STRUCTURE REACTIVITY COEFFICIENTS - VIBRATIONAL ANALYSIS CALCULATIONS FOR THE GENERAL-BASE-CATALYZED ADDITION OF ALCOHOLS TO ACETALDEHYDE

CALCULATIONS OF THE STRUCTURES, STABILITIES, RAMAN-SPECTRA, AND NMR-SPECTRA OF CDCLN(OH2)A2-N, CDBRN(OH2)A2-N, AND ZNCLN(OH2)A2-N SPECIES IN AQUEOUS-SOLUTION

CORRELATED AB-INITIO FORCE-FIELDS AND VIBRATIONAL ANALYSIS OF THE SPECTRA OF ISOXAZOLE AND ISOTHIAZOLE

One-dimensional intercalation compound 2HgS center dot SnBr2: Ab initio electronic structure calculations and molecular dynamics simulations

The effect of hydrogen bonding on the structures of uracil and some methyl derivatives studied by experiment and theory

Reactions of cationic bridging carbyne complexes of bis(eta-cyclopentadienyl)diiron tricarbonyl with nucleophiles. A route to diiron bridging carbene complexes

Hydrogen-bond basicity of solutes in hydroxylic solvents from octanol-water partition coefficients

The formic acid-trifluoroacetic acid bimolecule. Gas-phase infrared spectrum and computational studies

Young electron interference effects in atomic ionization collisions

SYNTHESES AND PROPERTIES OF ACYLPHOSPHANES .7. SYNTHESIS, MOLECULAR AND CRYSTAL-STRUCTURE OF BIS[(-2, 2-DIMETHYL-1-TRIMETHYLSILOXYPROPYLIDEN)PHOSPHANO]METHANE

MOLECULAR-GEOMETRY OF SUBSTITUTED BENZENE-DERIVATIVES .4. ANALYSIS OF VARIANCE IN MONOSUBSTITUTED BENZENE RINGS

VARIATIONS OF MOLECULAR-GEOMETRY FROM ELECTRON-DIFFRACTION

ABINITIO MODEL POTENTIAL STUDY OF THE EQUILIBRIUM GEOMETRY OF ALKALINE-EARTH DIHALIDES - MX2 (M = MG, CA, SR, BA, X = F, CL, BR, I)

A DENSITY-FUNCTIONAL STUDY OF TAUTOMERISM OF URACIL AND CYTOSINE

CONFORMATIONAL-ANALYSIS OF ALPHA-HELICAL POLYPEPTIDES IN 2 OPPOSITE SCREW FORMS - A COMBINED USE OF H-2 NMR AND MD-SIMULATION

Nonradiative relaxation processes and electronically excited states of nitrobenzene studied by picosecond time-resolved transient grating method

Synthesis and structural studies of symmetric and unsymmetric adamantylmethyleneazines

Photodissociation of o-nitrotoluene between 220 and 250 nm in a uniform electric field

Spectroscopy and dynamics of excited states in maleimide and N-methyl maleimide: Ionic projection and ab initio calculations

Three-centre hydrogen bonding in the complexes of syn-2, 4-difluoroadamantane with 4-fluorophenol and hydrogen fluoride

Photophysical properties of substituted intramolecularly hydrogen bonded compounds: A combined experimental and theoretical study

ELECTRON ACCEPTOR-ELECTRON DONOR INTERACTIONS .22. CHARGE-TRANSFER INTERACTIONS OF SOME OF HIGHEST-VALENCY HALIDES, OXYHALIDES, AND OXIDES WITH AROMATIC HYDROCARBONS AND FLUOROCARBONS - BALL-PLANE INTERACTIONS - SOME REMAINING ELEMENTS

CORRELATION OF GEOMETRIC AND VIBRATIONAL PARAMETERS OF SO2 GROUPS IN SULFONE MOLECULES

GROUP ELECTRONEGATIVITIES - AS EMPIRICALLY ESTIMATED FROM GEOMETRICAL AND VIBRATIONAL DATA ON SULFONES

QUANTUM-MECHANICAL STUDIES OF DISTORTIONS AND POLYMERIZATION OF BORATE POLYHEDRA