@article {2526,
	title = {Evolutionary algorithms to solve complicated NMR spectra},
	journal = {Journal of Chemical Physics},
	volume = {130},
	number = {4},
	year = {2009},
	note = {ISI Document Delivery No.: 401TJTimes Cited: 3Cited Reference Count: 37Meerts, W. Leo de Lange, C. A. Weber, A. C. J. Burnell, E. E.},
	month = {Jan},
	pages = {8},
	type = {Article},
	abstract = {The complexity of H-1 NMR spectra of solutes in partially ordered solvents such as liquid crystals increases rapidly with the number of spins. Spectra of simple solutes with sufficient symmetry and containing not too many spins (typically <= 8) are readily analyzed. The analysis of larger spin systems is more difficult, and often impossible. In this paper we present the application of a general automated evolutionary algorithm to solve the highly complex proton NMR spectrum of the 12-spin system pentane, a solute that interconverts rapidly among several symmetry-unrelated conformations. The interpretation of the spectral parameters that are obtained from the analysis requires the use of a model to connect relative orientational orders in symmetry-unrelated conformers.},
	keywords = {ALKYL CHAINS, AUTOMATED-ANALYSIS, evolutionary computation, HIGH-RESOLUTION NMR, liquid crystals, magnetic resonance, MOLECULAR-STRUCTURE, MULTIPLE-QUANTUM SPECTRA, NEMATIC LIQUID-CRYSTALS, ORDER, organic compounds, PROTON, SHAPE, SOLUTES, spectroscopy computing, STRATEGY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000262965000028},
	author = {Meerts, W. L. and de Lange, C. A. and Weber, A. C. J. and Burnell, E. E.}
}
@article {2418,
	title = {Vapour-liquid phase transition of dipolar particles},
	journal = {Molecular Physics},
	volume = {107},
	number = {4-6},
	year = {2009},
	note = {ISI Document Delivery No.: 448EATimes Cited: 5Cited Reference Count: 54Ganzenmueller, Georg Patey, G. N. Camp, Philip J.},
	pages = {403-413},
	type = {Article},
	abstract = {The question of whether a vapour-liquid phase transition exists in systems of particles with purely dipolar interactions is examined. New Monte Carlo simulation results are presented for the dipolar Yukawa hard sphere (DYHS) fluid with very small values of the attractive Yukawa well depth, almost two orders of magnitude smaller than the characteristic dipolar interaction energy. In this way, it is possible to approach the dipolar hard sphere (DHS) limit. It is found that phase separation is not observable beyond a critical value of the Yukawa energy parameter, even though in thermodynamic and structural terms, the DYHS and DHS systems are very similar. It is suggested that either some very subtle physics distinguishes the DYHS and DHS systems, or the observation of a phase transition in DHSs is precluded by finite-size effects.},
	keywords = {BEHAVIOR, COEXISTENCE, dipolar hard spheres, FERROFLUIDS, FLUIDS, HARD-SPHERES, Monte Carlo simulation, MONTE-CARLO, ORDER, SIMULATION, SYSTEM, THERMODYNAMICS, vapour-liquid transition},
	isbn = {0026-8976},
	url = {<Go to ISI>://000266244700014},
	author = {Ganzenmuller, G. and Patey, G. N. and Camp, P. J.}
}
@article {1584,
	title = {Testing assumptions about solute concentration dependence in liquid crystal NMR},
	journal = {Journal of Physical Chemistry B},
	volume = {110},
	number = {3},
	year = {2006},
	note = {ISI Document Delivery No.: 008NATimes Cited: 2Cited Reference Count: 24},
	month = {Jan},
	pages = {1363-1368},
	type = {Article},
	abstract = {The NMR spectra of four solutes, used as probes of liquid crystal orientational order, were analyzed. For each solute, samples were prepared at different solute concentrations, and the concentration dependence was used to extrapolate zero-concentration properties. The mean-field (Maier-Saupe) model when applied to solutes neglects solute-solute interactions and assumes all solutes in a mixed-solute sample see the same average environment. The first assumption is only valid as one approaches zero concentration, while experiments are typically carried out at concentrations between 0 and 10 mol \%. The solute concentration dependence has in the past been "scaled out" using an internal solute reference as an orientational standard. We measured the concentration dependence of the orientational order parameter and calculate the corresponding interaction energies based on a mean-field interaction potential for a solute. We find agreement at the 3\% level between experiments for different solutes while using (i) the zero-concentration values as solute-dependent orientational references and (ii) scaling to either order parameters or interaction energies; these two scalings gave equivalent but not identical results. We find, too, that errors inherent in the experiment and the calculations will limit attempts to refine the theory to push the comparisons beyond the 2\% level.},
	keywords = {ANISOTROPIES, ELASTOMERS, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, ORDER, ORIENTATION, PHASE, SPECTRA},
	isbn = {1520-6106},
	url = {<Go to ISI>://000235046300041},
	author = {Taggar, A. S. and Campbell, C. J. and Yethiraj, A. and Burnell, E. E.}
}
@article {825,
	title = {The calculation of field shift effects in the rotational spectra of heavy metal-containing diatomic molecules using density functional theory: comparison with experiment for the Tl-halides and Pb-chalcogenides},
	journal = {Chemical Physics},
	volume = {298},
	number = {1-3},
	year = {2004},
	note = {ISI Document Delivery No.: 778AHTimes Cited: 11Cited Reference Count: 68},
	month = {Mar},
	pages = {205-212},
	type = {Article},
	abstract = {The electron densities at the Tl nucleus in T1X (where X = F, Cl, Br and I) and at the Pb nucleus in PbY (where Y = O, S, Se, Te) have been calculated using density functional theory. From these quantities the molecular field shift parameter, V-01(i) (i = Pb or Tl), in each diatomic molecule may be derived. The results show a good comparison with experimental data. In the course of this work various other spectroscopic constants have been calculated for these two classes of compounds and in so doing the performance of several model Hamiltonians and basis sets has been evaluated. Using the method developed here, field shift effects in a small number of other heavy metal-containing diatomic molecules have been evaluated and a tentative explanation for the trends observed is given. (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, CORRECT ASYMPTOTIC-BEHAVIOR, CORRELATION-ENERGY, DUNHAM COEFFICIENTS, EXCHANGE-CORRELATION FUNCTIONALS, GENERALIZED GRADIENT APPROXIMATION, HYPERFINE CONSTANTS, ISOTOPE DEPENDENCE, ORDER, REGULAR APPROXIMATION, STATES},
	isbn = {0301-0104},
	url = {<Go to ISI>://000189216600022},
	author = {Cooke, S. A. and Gerry, M. C. L. and Chong, D. P.}
}
@article {4944,
	title = {Dipole-induced ordering in nematic liquid crystals. II. The elusive holy grail},
	journal = {Journal of Chemical Physics},
	volume = {113},
	number = {8},
	year = {2000},
	note = {ISI Document Delivery No.: 345AGTimes Cited: 23Cited Reference Count: 47},
	month = {Aug},
	pages = {3452-3465},
	type = {Article},
	abstract = {Similar size and shape molecules with different electric multipoles are used to investigate effects of molecular dipole, quadrupole, and polarizability interactions on the average orientational order of solutes in nematic liquid crystals. Solutes are codissolved in the same sample tube so that the orientational ordering among solutes can be directly compared and analyzed using mean-field models. Permanent dipoles have a negligible influence on solute orientational order. Effects from molecular polarizability interactions could not be separated from short-range interactions. However, order parameters predicted from strong, short-range repulsive forces coupled with interactions between the solute quadrupole and the average electric field gradient felt by the solute are consistent with experimental values. For the nematic mixture 55 wt\% ZLI 1132 in EBBA [N-(pethoxybenzylidene)-p{\textquoteright}-n-butylaniline] the contribution to solute ordering from long-range electrostatic interactions is negligible. (C) 2000 American Institute of Physics. [S0021-9606(00)52232-6].},
	keywords = {AB-INITIO, ELECTRIC-DIPOLE, HARD ELLIPSOIDS, MEAN TORQUE, MOLECULAR QUADRUPOLE-MOMENTS, MONTE-CARLO SIMULATIONS, NMR-SPECTRA, ORDER, ORIENTATIONAL, SOLUTES, SOLVENTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000088792800063},
	author = {Syvitski, R. T. and Burnell, E. E.}
}
@article {4817,
	title = {A semiclassical study of the photodissociation dynamics of a coupled two-surface model of HCl+ by an intense laser field in the long-wavelength limit},
	journal = {Journal of Chemical Physics},
	volume = {113},
	number = {6},
	year = {2000},
	note = {ISI Document Delivery No.: 344XTTimes Cited: 7Cited Reference Count: 39},
	month = {Aug},
	pages = {2124-2133},
	type = {Article},
	abstract = {The photodissociation of HCl+ on two coupled potential surfaces is studied in the long wavelength regime with a semiclassical method employing classical trajectories and a hopping algorithm. Dissociation probabilities, product kinetic energy distributions, and branching ratios are presented. In addition, two mechanisms are introduced to explain trends in these properties. One mechanism produces large product kinetic energies and is an extension to two-coupled surfaces of the "wagging tail" mechanism seen in a previous one-surface study [M. Thachuk and D. M. Wardlaw, J. Chem. Phys. 102, 7462 (1995)]. The other mechanism is an extended barrier-suppression mechanism and accounts for the bulk of the product kinetic energy distribution, and in particular rationalizes the low energy part of these distributions as well as the branching ratios. It is shown that most of the trajectories undergo at most one nontrivial hop before dissociating so that the dynamics is dominated by the motion near the barrier to dissociation. This provides a simple, intuitive model for understanding the overall dynamics. (C) 2000 American Institute of Physics. [S0021-9606(00)00130-6].},
	keywords = {ABOVE-THRESHOLD-DISSOCIATION, ALIGNMENT, COHERENT CONTROL, COULOMB EXPLOSION, H-2(+), HARMONIC-GENERATION, MOLECULAR-IONS, NM, ORDER, RESONANCE-ENHANCED IONIZATION, TRANSITIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000088786900011},
	author = {Gill, R. and Yanagawa, R. and Thachuk, M.}
}
@article {4677,
	title = {Intermolecular potentials in liquid crystals: Comparison between simulations and NMR experiments},
	journal = {International Journal of Modern Physics C},
	volume = {10},
	number = {2-3},
	year = {1999},
	note = {ISI Document Delivery No.: 222HPTimes Cited: 12Cited Reference Count: 21Meeting on Recent Developments in the Computer Simulations of Liquid CrystalsJUN 18, 1998ERICE, ITALY},
	month = {May},
	pages = {403-413},
	type = {Proceedings Paper},
	abstract = {The anisotropic intermolecular forces responsible for the orientational ordering in liquid crystals are probed by comparing Monte Carlo (MC) simulations with experimental nuclear magnetic resonance (NMR) results for solutes in nematic liquid crystals. In a special liquid crystal mixture where all long-range interactions are assumed to be minimized, the models for short-range interactions which best fit NMR experimental solute order parameters also best fit solute order parameters from MC simulations of hard ellipsoids. This is taken as an indication that in this special mixture the intermolecular potential is dominated by short-range forces. However, for liquid crystals where long-range interactions are important, simulations of hard ellipsoids with point quadrupoles cannot reproduce even the gross effects observed with experimental NMR data.},
	keywords = {anisotropic intermolecular force, ELECTRIC-DIPOLE INTERACTIONS, interaction, liquid crystal, MOLECULES, Monte Carlo, MONTE-CARLO SIMULATIONS, NEMATIC SOLVENTS, nuclear magnetic resonance experiment, ORDER, ORIENTATIONAL, quadrupole interaction, SHAPE, SHORT-RANGE, SIMULATION, SIZE, SOLUTES},
	isbn = {0129-1831},
	url = {<Go to ISI>://000081779000007},
	author = {Syvitski, R. T. and Polson, J. M. and Burnell, E. E.}
}
@article {2920,
	title = {THE ORIENTATION OF MOLECULES WITH INTERNAL-ROTATION IN NEMATIC PHASES},
	journal = {Molecular Physics},
	volume = {80},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: LW723Times Cited: 10Cited Reference Count: 33},
	month = {Sep},
	pages = {177-189},
	type = {Article},
	abstract = {The anisotropic couplings obtained from the H-1 nuclear magnetic resonance (NMR) spectra of partially oriented molecules with internal rotation are difficult to analyse because the order parameters for each conformer cannot be deduced without assumptions. The purpose of this paper is to show how a model for the anisotropic short-range potential can be useful in the interpretation of the high-resolution H-1 NMR spectra of the flexible molecules furfural, 2-chlorobenzaldehyde, and 2,2{\textquoteright}-dithiophene dissolved in a 55\% Merck ZLI 1132-45\% N-(p-ethoxybenzylidene)-2,6-dideutero-p{\textquoteright}-n-butylaniline (w/w) mixture. In this nematic mixture there is no contribution to the anisotropic potential from the interaction between the solute molecular quadrupole moment and the average electric field gradient of the liquid crystal solvent; the dominant anisotropic intermolecular potential in this mixture is taken to result solely from short-range interactions. We find good agreement between experiment and the order parameters calculated by the model of short-range interactions. The ratios of order parameters for the s-cis and s-trans conformers predicted by the model are used to calculate the statistical weights of the s-trans conformation for the solutes: at 304 K, p(trans)(furfural) = 0.45 +/- 0.02, p(trans)(2-chlorobenzaldehyde) = 0.901 +/- 0.006 and p(trans)(2,2{\textquoteright}-dithiophene) = 0.6094 +/- 0.0008.},
	keywords = {BARRIER, CONFORMATION, LIQUID-CRYSTALS, ORDER, SIZE, SOLUTES},
	isbn = {0026-8976},
	url = {<Go to ISI>://A1993LW72300013},
	author = {ter Beek, L. C. and Zimmerman, D. S. and Burnell, E. E.}
}
@article {2714,
	title = {ZERO ELECTRIC-FIELD GRADIENT MIXTURES FOR THE ELUCIDATION OF ORIENTATIONAL MECHANISMS},
	journal = {Liquid Crystals},
	volume = {13},
	number = {3},
	year = {1993},
	note = {ISI Document Delivery No.: KX191Times Cited: 22Cited Reference Count: 28},
	month = {Mar},
	pages = {319-343},
	type = {Article},
	abstract = {A novel zero electric field gradient nematic liquid crystal made up from two nematic liquid crystal components is employed as a solvent for a series of molecules ranging from small molecules to mesogens themselves. Nuclear magnetic resonance is used to determine the degree of order of the solute and solvent molecules. Results are compared to those obtained for two completely different zero electric field gradient nematic mixtures. The comparison strongly indicates that for a variety of molecules largely differing in size, shape and flexibility their degree of order can be described by a single orientation mechanism. This mechanism can be adequately modelled by a simple phenomenological mean field model based on the size and shape anisotropy of the dissolved species. The use of zero electric field gradient mixtures in combination with this mean field model allows the prediction of solute order parameters at approximately the 10 per cent level.},
	keywords = {ANISOTROPIC ENVIRONMENTS, METHANES, MOLECULES, NEMATIC LIQUID-CRYSTALS, NMR, ORDER, SIZE, SOLUTES, SOLVENTS},
	isbn = {0267-8292},
	url = {<Go to ISI>://A1993KX19100001},
	author = {Barnhoorn, J. B. S. and de Lange, C. A. and Burnell, E. E.}
}
