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1995 Journal Article Steady states, invariant measures, and response theoryEvans, DJ and Searles, DJ (1995). Steady states, invariant measures, and response theory. Physical Review E, 52 (6), 5839-5848. doi: 10.1103/PhysRevE.52.5839 |
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1994 Journal Article Equilibrium Microstates Which Generate 2Nd Law Violating Steady-StatesEvans, DJ and Searles, DJ (1994). Equilibrium Microstates Which Generate 2Nd Law Violating Steady-States. Physical Review E, 50 (2), 1645-1648. doi: 10.1103/PhysRevE.50.1645 |
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1993 Journal Article The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid WaterEggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993). The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid Water. Molecular Physics, 80 (5), 1177-1182. doi: 10.1080/00268979300102961 |
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1993 Journal Article Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in IceEggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993). Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice. Journal of Computational Chemistry, 14 (12), 1553-1560. doi: 10.1002/jcc.540141218 |
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1993 Journal Article Thermodynamical and Structural-Properties of Neon in the Liquid and Supercritical States Obtained From Ab-Initio Calculations and Molecular-Dynamics SimulationsEggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1993). Thermodynamical and Structural-Properties of Neon in the Liquid and Supercritical States Obtained From Ab-Initio Calculations and Molecular-Dynamics Simulations. Journal of Chemical Physics, 99 (11), 9163-9169. doi: 10.1063/1.465530 |
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1993 Journal Article Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair PotentialEggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1993). Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair Potential. Journal of Physical Chemistry, 97 (9), 1980-1984. doi: 10.1021/j100111a041 |
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1993 Book Ab initio variational calculations of molecular vibrational-rotational spectraSearles, Debra J. and von Nagy-Felsobuki, Ellak I. (1993). Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin, Germany: Springer. doi: 10.1007/978-3-662-05561-8 |
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1992 Journal Article Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid WaterEggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1992). Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid Water. Journal of Chemical Physics, 97 (8), 5898-5904. doi: 10.1063/1.463749 |
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1992 Journal Article Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+Wang, F, Searles, DJ and Vonnagyfelsobuki, EI (1992). Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+. Journal of Molecular Structure, 272 (C), 73-93. doi: 10.1016/0022-2860(92)80025-D |
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1992 Journal Article SVD Analysis in Fitting Property SurfacesWang, F., Searles, D. J. and Vonnagyfelsobuki, E. I. (1992). SVD Analysis in Fitting Property Surfaces. Journal of the Chinese Chemical Society, 39 (4), 339-341. |
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1992 Journal Article Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-RangeEggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992). Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-Range. Chemical Physics, 164 (3), 321-329. doi: 10.1016/0301-0104(92)87071-G |
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1992 Journal Article Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure RangeEggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992). Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure Range. Molecular Physics, 76 (5), 1213-1219. doi: 10.1080/00268979200101991 |
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1992 Journal Article Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+Wang, F., Searles, D. J. and Vonnagyfelsobuki, E. I. (1992). Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+. Journal of Physical Chemistry, 96 (15), 6158-6165. doi: 10.1021/j100194a014 |
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1992 Journal Article Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - CommentEggenberger, R., Gerber, S., Huber, H. and Searles, D. (1992). Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment. Journal of Physical Chemistry, 96 (14), 6104-6104. doi: 10.1021/j100193a084 |
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1992 Journal Article Calculations of O-17 Nuclear-Quadrupole Coupling-ConstantsEggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992). Calculations of O-17 Nuclear-Quadrupole Coupling-Constants. Journal of Molecular Spectroscopy, 151 (2), 474-481. doi: 10.1016/0022-2852(92)90580-H |
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1992 Journal Article A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-MoleculesSearles, DJ and Vonnagyfelsobuki, EI (1992). A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules. Computer Physics Communications, 67 (3), 527-536. doi: 10.1016/0010-4655(92)90057-6 |
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1991 Journal Article Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2Eggenberger, R, Gerber, S, Huber, H and Searles, D (1991). Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2. Chemical Physics, 156 (3), 395-401. doi: 10.1016/0301-0104(91)89008-X |
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1991 Journal Article Basis Set Superposition Errors in Intermolecular Structures and Force-ConstantsEggenberger, R, Gerber, S, Huber, H and Searles, D (1991). Basis Set Superposition Errors in Intermolecular Structures and Force-Constants. Chemical Physics Letters, 183 (3-4), 223-226. doi: 10.1016/0009-2614(91)80054-2 |
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1991 Journal Article Ab initio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+Searles, D. J. and Vonnagyfelsobuki, E. I. (1991). Ab initio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+. Journal of Chemical Physics, 95 (2), 1107-1120. doi: 10.1063/1.461140 |
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1991 Journal Article Abinitio Potential-Energy Surface of Lih2+ and its Analytical RepresentationSearles, DJ and Vonnagyfelsobuki, EI (1991). Abinitio Potential-Energy Surface of Lih2+ and its Analytical Representation. Physical Review a, 43 (7), 3365-3372. doi: 10.1103/PhysRevA.43.3365 |
