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Results: 1-15 |
Results: 15
A molecular simulations study of the miscibility in binary mixtures of polymers and low molecular weight molecules
Authors: Patnaik, SS Pachter, R
Citation: Ss. Patnaik et R. Pachter, A molecular simulations study of the miscibility in binary mixtures of polymers and low molecular weight molecules, POLYMER, 43(2), 2002, pp. 415-424
Special issue - Multiscale modeling of organic materials
Authors: Farmer, B Pachter, R Patnaik, S Rigby, D Tashiro, K
Citation: B. Farmer et al., Special issue - Multiscale modeling of organic materials, COMP TH POL, 11(5), 2001, pp. 327-327
Large scale molecular dynamics simulations of a 4-n-pentyl-4 '-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet
Authors: Wang, ZQ Lupo, JA Patnaik, S Pachter, R
Citation: Zq. Wang et al., Large scale molecular dynamics simulations of a 4-n-pentyl-4 '-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet, COMP TH POL, 11(5), 2001, pp. 375-387
Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study
Authors: Nguyen, KA Pachter, R
Citation: Ka. Nguyen et R. Pachter, Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study, J CHEM PHYS, 114(24), 2001, pp. 10757-10767
Triplet excited states of free-base porphin and its ss-octahalogenated derivatives
Authors: Nguyen, KA Day, PN Pachter, R
Citation: Ka. Nguyen et al., Triplet excited states of free-base porphin and its ss-octahalogenated derivatives, J PHYS CH A, 104(20), 2000, pp. 4748-4754
Photoinduced hydrogen atom transfer of free-base porphin
Authors: Nguyen, KA Pachter, R
Citation: Ka. Nguyen et R. Pachter, Photoinduced hydrogen atom transfer of free-base porphin, J PHYS CH A, 104(19), 2000, pp. 4549-4552
Improved QSARs for predictive toxicology of halogenated hydrocarbons
Authors: Trohalaki, S Gifford, E Pachter, R
Citation: S. Trohalaki et al., Improved QSARs for predictive toxicology of halogenated hydrocarbons, COMPUT CHEM, 24(3-4), 2000, pp. 421-427
The molecular structure of copper- and nickel-phthalocyanine as determinedby gas-phase electron diffraction and ab initio/DFT computations
Authors: Mastryukov, V Ruan, CY Fink, M Wang, Z Pachter, R
Citation: V. Mastryukov et al., The molecular structure of copper- and nickel-phthalocyanine as determinedby gas-phase electron diffraction and ab initio/DFT computations, J MOL STRUC, 556(1-3), 2000, pp. 225-237
A study of water clusters using the effective fragment potential and MonteCarlo simulated annealing
Authors: Day, PN Pachter, R Gordon, MS Merrill, GN
Citation: Pn. Day et al., A study of water clusters using the effective fragment potential and MonteCarlo simulated annealing, J CHEM PHYS, 112(5), 2000, pp. 2063-2073
Ground and triplet excited structures and spectroscopic properties of halogenated zinc meso-tetraphenylporphyrin
Authors: Nguyen, KA Day, PN Pachter, R
Citation: Ka. Nguyen et al., Ground and triplet excited structures and spectroscopic properties of halogenated zinc meso-tetraphenylporphyrin, J PHYS CH A, 103(46), 1999, pp. 9378-9382
Computational methods in toxicology - April 20-22, 1998, Dayton, OH, USA -Preface
Authors: Frazier, JM Pachter, R Trohalaki, S Geiss, KT
Citation: Jm. Frazier et al., Computational methods in toxicology - April 20-22, 1998, Dayton, OH, USA -Preface, SAR QSAR EN, 10(2-3), 1999, pp. I-V
Modeling of fuel-system icing inhibitors
Authors: Trohalaki, S Pachter, R Cummings, JR
Citation: S. Trohalaki et al., Modeling of fuel-system icing inhibitors, ENERG FUEL, 13(5), 1999, pp. 992-998
Anchoring characteristics and interfacial interactions in a polymer dispersed liquid crystal: a molecular dynamics study
Authors: Patnaik, SS Pachter, R
Citation: Ss. Patnaik et R. Pachter, Anchoring characteristics and interfacial interactions in a polymer dispersed liquid crystal: a molecular dynamics study, POLYMER, 40(23), 1999, pp. 6507-6519
Effects of halogenation on the ionized and excited states of free-base andzinc porphyrins
Authors: Nguyen, KA Day, PN Pachter, R
Citation: Ka. Nguyen et al., Effects of halogenation on the ionized and excited states of free-base andzinc porphyrins, J CHEM PHYS, 110(18), 1999, pp. 9135-9144
Calculation of the structure and absorption spectra of phthalocyanines in the gas-phase and in solution
Authors: Day, PN Wang, ZQ Pachter, R
Citation: Pn. Day et al., Calculation of the structure and absorption spectra of phthalocyanines in the gas-phase and in solution, THEOCHEM, 455(1), 1998, pp. 33-50
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