@article {1523,
	title = {Kirkwood-Buff integrals of aqueous alcohol binary mixtures},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {12},
	year = {2006},
	note = {ISI Document Delivery No.: 028CPTimes Cited: 16Cited Reference Count: 32},
	month = {Mar},
	pages = {9},
	type = {Article},
	abstract = {The Kirkwood-Buff integrals of some binary aqueous alcohol mixtures are computed from the available vapor pressure measurements and compared with previous results as well as small angle neutron scattering experiments. The emphasis of the present report is on accuracy of the results that can be achieved by these two different types of measurements. This seems to be needed, mainly in view of the discrepancies between the various published results, as shown herein. It is argued that agreement in peak positions is more important than that in magnitude. In general, very good agreement is obtained by both methods, and sources of disagreements are discussed. The issue of the computer simulations of aqueous systems and the problematics related to correlations, microheterogeneity, and consequently the Kirkwood-Buff integrals are equally discussed herein.},
	keywords = {25-DEGREES-C, fluctuations, FORCE-FIELD, LIQUID-MIXTURES, MIXING SCHEME, PARAMETERS, PARTICLE NUMBER, TERT-BUTYL ALCOHOL, WATER MIXTURES, X-RAY-SCATTERING},
	isbn = {0021-9606},
	url = {<Go to ISI>://000236464000052},
	author = {Perera, A. and Sokolic, F. and Almasy, L. and Koga,Yoshikata}
}
@article {1288,
	title = {Dynamics of the Staudinger reaction},
	journal = {J. Chem. Theory Comput.},
	volume = {1},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 961TUTimes Cited: 6Cited Reference Count: 51},
	month = {May-Jun},
	pages = {353-362},
	type = {Article},
	abstract = {<p>The Staudinger reaction of phosphane and azide has been investigated by Atom-centered Density Matrix Propagation (ADMP) approach to ab initio molecular dynamics (AlMD) in combination with molecular orbital analysis within density functional theory. At room temperature, the reaction pathway with the cis initial attack dominates the Staudinger reaction. Electrostatic interaction, charge transfer, and covalent overlap are responsible for the initial attack and for the system to overcome the initial reaction barrier. The rotation Of PH3 and PH vibrations facilitate the isomerization of the system from cis intermediate to the last transition state, which indicates that small substituent groups on phosphane can facilitate the last stage of the Staudinger reaction. During the course of the reaction, the change of the average polarizability correlates positively to the change of the potential energy of the system, which clearly suggests that polar solvents can facilitate the overall reaction by stabilizing all transition states and reducing all reaction barriers.</p>},
	keywords = {BORN-OPPENHEIMER DYNAMICS, CAR-PARRINELLO, DENSITY-FUNCTIONAL SCHEME, FORCE-FIELD, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MATRIX, PATH, PHOSPHAZIDE, X-RAY CRYSTAL},
	isbn = {1549-9618},
	url = {<Go to ISI>://000231685500002},
	author = {Tian, W. Q. and Y. A. Wang*}
}
@article {4554,
	title = {Computational prediction of the enantioselectivity of a solid-state photoreaction},
	journal = {Organic Letters},
	volume = {1},
	number = {8},
	year = {1999},
	note = {ISI Document Delivery No.: 281QKTimes Cited: 8Cited Reference Count: 26},
	month = {Oct},
	pages = {1279-1281},
	type = {Article},
	abstract = {[GRAPHICS] To better understand the forces controlling chemical reactions in crystals, the absolute asymmetric photorearrangement of 4-m-chlorobenzyloxy-2-pyridone leading to the corresponding enantiomerically enriched (78\% ee) beta-lactam was modeled computationally using a flexible minilattice consisting of a central reactant and 20 nearest and 72 next-nearest neighbors. The computational results predicted a preference for formation of the (R,R)-enantiomer, and this was verified experimentally by absolute configuration correlation studies.},
	keywords = {ABSOLUTE ASYMMETRIC-SYNTHESIS, CRYSTAL LATTICES, FORCE-FIELD, MEDIA, MODEL, MOLECULAR MECHANICS, NUCLEIC-ACIDS, PHOTOCHEMISTRY, PROTEINS},
	isbn = {1523-7060},
	url = {<Go to ISI>://000085172100037},
	author = {Garcia-Garibay, M. A. and Houk, K. N. and Keating, A. E. and Cheer, C. J. and Leibovitch, M. and Scheffer, J. R. and Wu, L. C.}
}
@article {4555,
	title = {Fourier transform microwave spectrum, geometry, and hyperfine coupling constants of phosphenous fluoride, OPF},
	journal = {Journal of Physical Chemistry A},
	volume = {103},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 174PBTimes Cited: 6Cited Reference Count: 60},
	month = {Feb},
	pages = {560-567},
	type = {Article},
	abstract = {The microwave spectrum of phosphenous fluoride, OFF, has been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. With the exception of a mass spectroscopic detection of the molecule, chemically prepared for use in a matrix IR study, this is the first observation of free gas-phase OFF. The samples were prepared from mixtures of PF3 and O-2 in Ne carrier gas, using an electric discharge. Rotational transitions of two isotopomers ((OPF)-O-16-P-31-F-19 and (OPF)-O-18-P-31-F-19) have been measured in the 4-26 GHz frequency range. The determined rotational constants have been used to calculate r(0), r(7), and approximate r(e) molecular geometries. In contrast to the nitrogen analogue, ONF, OFF has been found to show no irregularities in its geometry. Small hyperfine splittings due to the spin-1/2 P-31 and F-19 nuclei have been analyzed in terms of nuclear spin-rotation interactions. Because the determined coupling constants were of similar magnitudes and could not be unambiguously assigned, the related nuclear shielding parameters have been derived using both possible assignments. The spin-rotation coupling constants are compared with those calculated using ab initio techniques, and the F-19 nuclear shieldings are compared with those derived for the nitrogen analogue ONF.},
	keywords = {BANDS, CL-35, DIPOLE, FORCE-FIELD, INFRARED-SPECTRA, MATRIX-IR INVESTIGATIONS, MOLECULES, N-14, NITROSYL CHLORIDE, SHIELDING TENSOR},
	isbn = {1089-5639},
	url = {<Go to ISI>://000079042600002},
	author = {Gatehouse, B. and Brupbacher, T. and Gerry, M. C. L.}
}
@article {3571,
	title = {PULSED-BEAM MICROWAVE FOURIER-TRANSFORM MEASUREMENTS ON ISOTOPICALLY SUBSTITUTED VAN-DER-WAALS DIMER NE-OCS},
	journal = {Journal of Molecular Spectroscopy},
	volume = {169},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QD984Times Cited: 12Cited Reference Count: 23},
	month = {Feb},
	pages = {542-554},
	type = {Article},
	abstract = {Pure rotational spectra of seven isotopomers of Ne-OCS (Ne-OCS, Ne-22-OCS, Ne-21-OCS, Ne-(OCS)-O-18, Ne-(OCS)-C-13, Ne-(OCS)-S-34, and Ne-(OCS)-S-33) have been investigated using a pulsed jet cavity microwave Fourier transform spectrometer. Rotational and centrifugal distortion constants have been determined for all species, as well as the nuclear quadrupole coupling constants of S-33 and Ne-21 in Ne-(OCS)-S-33 and Ne-21-OCS, respectively. Harmonic force field analyses have been performed which account for the Variations in the distortion constants between the isotopomers. Effective and ground state average structures have been obtained and are discussed in light of the nuclear quadrupole coupling constants and of dipole moment measurements. The determined coupling constants have provided a means of comparing the effects of perturbation of the electronic structures of both constituents upon complexation. An electrostatic model has been applied to calculate the Ne-21 coupling constants and a possible source of their disagreement with experiment is discussed. (C) 1995 Academic Press, Inc.},
	keywords = {AR, COMPLEXES, DIPOLE-MOMENTS, FORCE-FIELD, INFRARED-ABSORPTION, KR, KR-83, QUADRUPOLE, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QD98400022},
	author = {Xu, Y. J. and Gerry, M. C. L.}
}
