Publications by authors named "Nathan E Schultz"

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The Eighth Industrial Fluids Properties Simulation Challenge.
Nathan E Schultz, Riaz Ahmad, John K Brennan, Kevin A Frankel, Jonathan D Moore

Adsorp Sci Technol· February 2016

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Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge.
Richard B Ross, David B Aeschliman, Riaz Ahmad, John K Brennan, Myles L Brostrom, Nathan E Schultz

Adsorp Sci Technol· February 2016

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TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols.
Katie A Maerzke, Nathan E Schultz, Richard B Ross, J Ilja Siepmann

J Phys Chem B· May 2009

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Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.
Meiyu Zhao, Mark A Iron, Przemysław Staszewski, Nathan E Schultz, Rosendo Valero

J Chem Theory Comput· March 2009

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A study of the ground and excited states of Al3 and Al3(-). II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy.
Stephen R Miller, Nathan E Schultz, Donald G Truhlar, Doreen G Leopold

J Chem Phys· January 2009

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Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations.
Nathan E Schultz, Yan Zhao, Donald G Truhlar

J Comput Chem· January 2008

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Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles.
Ahren W Jasper, Nathan E Schultz, Donald G Truhlar

J Chem Theory Comput· January 2007

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Phase behavior of elemental aluminum using monte carlo simulations.
Divesh Bhatt, Nathan E Schultz, Ahren W Jasper, J Ilja Siepmann, Donald G Truhlar

J Phys Chem B· December 2006

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PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling.
Nathan E Schultz, Benjamin F Gherman, Christopher J Cramer, Donald G Truhlar

J Phys Chem B· November 2006

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Critical properties of aluminum.
Divesh Bhatt, Ahren W Jasper, Nathan E Schultz, J Ilja Siepmann, Donald G Truhlar

J Am Chem Soc· April 2006

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
Yan Zhao, Nathan E Schultz, Donald G Truhlar

J Chem Theory Comput· March 2006

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Density functionals for inorganometallic and organometallic chemistry.
Nathan E Schultz, Yan Zhao, Donald G Truhlar

J Phys Chem A· December 2005

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Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions.
Yan Zhao, Nathan E Schultz, D G Truhlar

J Chem Phys· October 2005

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Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
Nathan E Schultz, Yan Zhao, Donald G Truhlar

J Phys Chem A· May 2005

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Analytic potential energy functions for simulating aluminum nanoparticles.
Ahren W Jasper, Nathan E Schultz, Donald G Truhlar

J Phys Chem B· March 2005

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New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules.
Nathan E Schultz, Donald G Truhlar

J Chem Theory Comput· January 2005

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