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First-Principles Theory of Correlated Transport through Nanojunctions
Article on the first-principles theory of correlated transport through nanojunctions.
Date:
March 25, 2005
Creator:
Ferretti, A.; Calzolari, Arrigo; Di Felice, R.; Manghi, F.; Caldas, Marilia J.; Buongiorno Nardelli, Marco et al.
System:
The UNT Digital Library
Dynamic Conductance of Carbon Nanotubes
Article on dynamic conductance of carbon nanotubes.
Date:
March 27, 2000
Creator:
Roland, Christopher; Buongiorno Nardelli, Marco; Wang, Jian & Guo, Hong
System:
The UNT Digital Library
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
Date:
March 8, 2000
Creator:
Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
System:
The UNT Digital Library
Slow Hydrogen Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers
Article on slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds and the importance of intrinsic barriers.
Date:
March 17, 2009
Creator:
Waidmann, Christopher; Zhou, Xin; Tsai, Erin A.; Kaminsky, Werner; Hrovat, David A.; Borden, Weston T. et al.
System:
The UNT Digital Library
A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites
This article discusses research that has demonstrated the utility of a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing stereoelectronic (Tolman) maps for phosphine ligands.
Date:
March 15, 2003
Creator:
Cooney, Katharine D.; Cundari, Thomas R., 1964-; Hoffman, Norris W.; Pittard, Karl A.; Temple, M. Danielle & Zhao, Yong
System:
The UNT Digital Library
Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)
Article discussing the thermodynamic, kinetic, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta).
Date:
March 10, 2005
Creator:
Hirsekorn, Kurt F.; Veige, Adam S.; Marshak, Michael P.; Koldobskaya, Yelena; Wolczanski, Peter T.; Cundari, Thomas R., 1964- et al.
System:
The UNT Digital Library
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.
Date:
March 17, 2006
Creator:
DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System:
The UNT Digital Library
Solubility in Binary Solvent Mixtures: Anthracene Dissolved in Alcohol + Acetonitrile Mixtures at 298.2 K
Article on the solubility in binary solvent mixtures and anthracene dissolved in alcohol + acetonitrile mixtures at 298.2 K.
Date:
March 27, 2003
Creator:
Monárrez, Cassandra I.; Woo, Jee H.; Taylor, Priscilla G.; Tran, Anh M. & Acree, William E. (William Eugene)
System:
The UNT Digital Library
Thermodynamic Properties of Quinoxaline-1,4-Dioxide Derivatives: A Combined Experimental and Computational Study
Article on thermodynamic properties of quinoxaline-1,4-dioxide derivatives and a combined experimental and computational study.
Date:
March 16, 2004
Creator:
Silva, Maria D. M. C. Ribeiro da; Gomes, José R. B.; Gonçalves, Jorge M.; Sousa, Emanuel A.; Pandey, Siddharth & Acree, William E. (William Eugene)
System:
The UNT Digital Library
Solubility of Phenanthrene in Binary Mixtures of C1 - C4 Alcohols + 2-Propanol and Ethanol + Methanol at 298.2 K
Article discussing the solubility of phenanthrene in binary mixtures of C1 - C4 alcohols + 2-propanol and ethanol + methanol at 298.2 K.
Date:
March 24, 2009
Creator:
Fakhree, Mohammad Amin Abolghassemi; Shayanfar, Ali; Acree, William E. (William Eugene) & Jouyban, Abolghasem
System:
The UNT Digital Library
Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr
Article discussing low-coordinate chromium siloxides and the "box" [Cr(μ-Cl)(μ-OSiᵗBu₃)]₄, distorted trigonal [(ᵗBu₃SiO)₃Cr][Na(benzene)] and [(ᵗBu₃SiO)₃Cr][Na(dibenzo-18-c-6)], and trigonal (ᵗBu₃SiO)₃Cr.
Date:
March 24, 2005
Creator:
Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Linear Free Energy Relationship Correlations for Room Temperature Ionic Liquids: Revised Cation-Specific and Anion-Specific Equation Coefficients for Predictive Applications Covering a Much Larger Area of Chemical Space
Article discussing linear free energy relationship correlations for room temperature ionic liquids and revised cation-specific and anion-specific equation coefficients for predictive applications covering a much larger area of chemical space.
Date:
March 23, 2009
Creator:
Sprunger, Laura M.; Gibbs, Jennifer; Proctor, Amy; Acree, William E. (William Eugene); Abraham, M. H. (Michael H.); Meng, Yunjing et al.
System:
The UNT Digital Library
Thermochemistry is not a lower bound to the activation energy of endothermic reactions: A kinetic study of the gas-phase reaction of atomic chlorine with ammonia
Article on a kinetic study of the gas-phase reaction of atomic chlorine with ammonia.
Date:
March 9, 2006
Creator:
Gao, Yide; Alecu, I. M.; Hsieh, P-C; Morgan, Brad P.; Marshall, Paul & Krasnoperov, Lev N.
System:
The UNT Digital Library
Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions
Article on reactions of SO₃ with the O/H radical pool under combustion conditions.
Date:
March 9, 2007
Creator:
Hindiyarti, Lusi; Glarborg, Peter & Marshall, Paul
System:
The UNT Digital Library
Solubility Prediction of Anthracene in Mixed Solvents Using a Minimum Number of Experimental Data
Article on the solubility prediction of anthracene in mixed solvents using a minimum number of experimental data.
Date:
March 19, 2002
Creator:
Jouyban, Abolghasem; Khoubnasabjafari, Maryam; Chan, Hak-Kim; Clark, Brian J. & Acree, William E. (William Eugene)
System:
The UNT Digital Library