Authors: Weatherby, Joseph
Contributors: Department of Chemistry, Master of Science, N/A, Peng Zhang, Saurabh Chitnis, Josef Zwanziger, Erin Johnson, Not Applicable, Yes
Subject Terms: Chemistry, Computational Chemistry, Theoretical Chemistry, Thermodynamics, Phonons, Crystal Structure Prediction, Polymorphism, Allotropes, Density-Functional Theory
Relation: http://hdl.handle.net/10222/81575
Availability: http://hdl.handle.net/10222/81575
Authors: Gauthier, Roby
Contributors: Department of Physics & Atmospheric Science, Doctor of Philosophy, Dr. Partha Mukherjee, Dr. Jesse Maassen, Dr. Kevin Hewitt, Dr. Jeff Dahn, Not Applicable, Yes
Subject Terms: Lithium-ion batteries, Battery, Electrochemistry, Density functional theory
Relation: http://hdl.handle.net/10222/80722
Availability: http://hdl.handle.net/10222/80722
Authors: Feng, Xibo
Contributors: Department of Chemistry, Doctor of Philosophy, Gregory J. O. Beran, Peng Zhang, Jesse Maassen, Josef W. Zwanziger, Alex Speed, Erin R. Johnson, Axel D. Becke, Not Applicable, Yes
Subject Terms: Computational Chemistry, Density-functional theory, Solid-state excitations, Photoluminescence, Material science
Relation: http://hdl.handle.net/10222/80664
Availability: http://hdl.handle.net/10222/80664
Authors: Kabengele, Tilas
Contributors: Department of Physics & Atmospheric Science, Master of Science, n/a, Theodore Monchesky, Jesse Maassen, Penghao Xiao, Erin R. Johnson, Not Applicable, Yes
Subject Terms: Density-Functional Theory, 2D materials, Friction, Ultra-low friction, Superlubricity
Relation: http://hdl.handle.net/10222/80674
Availability: http://hdl.handle.net/10222/80674
Authors: Rasolt, M., Geldart, D. J. W., Harbola, M. K., Sahni, V.
Subject Terms: Density functional theory, Exchange interactions (electron)
Relation: Physical Review Letters; Rasolt, M., D. J. W. Geldart, M. K. Harbola, and V. Sahni. 1990. "Comment on `Quantum-mechanical interpretation of the exchange-correlation potential of Kohn-Sham density-functional theory'." Physical Review Letters 65(2): 276-7. Copyright © 1990 American Physical Society.; http://dx.doi.org/10.1103/PhysRevLett.65.276; http://hdl.handle.net/10222/25001; 65; 276
Authors: Payne, S. H., Kreuzer, H. J., Geldart, D. J. W.
Subject Terms: Adsorbed layers, Density functional theory, Surface potential
Relation: Physical Review B (Condensed Matter); Payne, S. H., H. J. Kreuzer, and D. J. W. Geldart. 1987. "Adsorbate densities and surface potentials of physisorbed systems: A density-functional approach." Physical Review B (Condensed Matter) 35(18): 9489-93. Copyright © 1987 American Physical Society.; http://dx.doi.org/10.1103/PhysRevB.35.9489; http://hdl.handle.net/10222/24982; 35; 18; 9489
Authors: Gumbs, G., Geldart, D. J. W.
Subject Terms: Density functional theory, Electron gas, Exchange interactions (electron)
Relation: Physical Review B (Condensed Matter); Gumbs, G., and D. J. W. Geldart. 1986. "Nonlocal exchange energy of many-fermion systems of arbitrary dimensionality and interparticle interaction." Physical Review B (Condensed Matter) 34(10): 6847-52. Copyright © 1986 American Physical Society.; http://dx.doi.org/10.1103/PhysRevB.34.6847; http://hdl.handle.net/10222/24931; 34; 10; 6847
Authors: Monchesky, T. L., Enders, A., Urban, R., Myrtle, K., Heinrich, B., Zhang, X. -G, Butler, W. H., Kirschner, J.
Subject Terms: Ab initio calculations, Band structure, Boltzmann equation, Density functional theory, Electrical conductivity, Gallium arsenide, Giant magnetoresistance, Gold, III-V semiconductors, Iron, Magnetic epitaxial layers, Magnetic multilayers, Metallic epitaxial layers, Scanning tunnelling microscopy, Scattering, Spin polarised transport, Spin valves
Relation: Physical Review B (Condensed Matter and Materials Physics); Monchesky, T. L., A. Enders, R. Urban, K. Myrtle, et al. 2005. "Spin-dependent transport in Fe and Fe/Au multilayers." Physical Review B (Condensed Matter and Materials Physics) 71(21): 214440-1. doi:10.1103/PhysRevB.71.214440; http://dx.doi.org/10.1103/PhysRevB.71.214440; http://hdl.handle.net/10222/24564; 71; 21; 214440
Authors: Rudderham, Cameron
Contributors: Department of Physics & Atmospheric Science, Master of Science, n/a, Laurent Kreplak, Josef Zwanziger, Theodore Monchesky, Jesse Maassen, Not Applicable
Subject Terms: Thermoelectrics, Two-dimensional materials, Density functional theory, Analytic dispersion models
Relation: http://hdl.handle.net/10222/76812
Availability: http://hdl.handle.net/10222/76812
Authors: LeBlanc, Luc
Contributors: Department of Chemistry, Doctor of Philosophy, Irina Paci, Peng Zhang, Aaron Kelly, Norman Schepp, Josef Zwanziger, Erin Johnson, Robert White, Not Applicable, Yes
Subject Terms: Molecular Crystal Structure Prediction, Composite Approaches, Low-Cost Methods, Density-Functional Theory, Theoretical Chemistry, Computational Chemistry
Relation: http://hdl.handle.net/10222/75930
Availability: http://hdl.handle.net/10222/75930
Authors: Paterson, Alexander
Contributors: Department of Chemistry, Doctor of Philosophy, Dr. Himanshu Jain, Dr. Peng Zhang, Dr. Daniel Boyd, Dr. Mark Obrovac, Dr. Ulrike Werner-Zwanziger, Dr. Josef Zwanziger, Not Applicable, Yes
Subject Terms: glass, nuclear magnetic resonance, neutron diffraction, density functional theory, lanthanum borogermanate
Relation: http://hdl.handle.net/10222/75410
Availability: http://hdl.handle.net/10222/75410
Authors: Christian, Matthew
Contributors: Department of Chemistry, Doctor of Philosophy, Dr. Phillip Egberts, Dr. Peng Zhang, Dr. Josef Zwanziger, Dr. Aaron Kelly, Dr. Erin R. Johnson, Received, Yes
Subject Terms: DFT, density functional theory, dispersion interactions, graphene, metal surfaces, physisorption, tribology, Density functionals
Relation: http://hdl.handle.net/10222/74066
Availability: http://hdl.handle.net/10222/74066
Authors: Karahka, Markus
Contributors: Department of Physics & Atmospheric Science, Doctor of Philosophy, Dr. Oussama Moutanabbir, Dr. Ted Monchesky, Dr. Laurent Kreplak, Dr. Stephen Payne, Dr. Hans Jurgen Kreuzer, Not Applicable, Yes
Subject Terms: Field-induced chemistry, Density Functional Theory, Oxides, Atom Probe Tomography, Field Evaporation, Water, Electric Fields
Relation: http://hdl.handle.net/10222/72233
Availability: http://hdl.handle.net/10222/72233
Authors: Elatresh, Sabri
Contributors: Department of Physics & Atmospheric Science, Doctor of Philosophy, Eva Zurek, Ted Monchesky, Jordan Kyriakidis, Stanimir Bonev, Kevin Hewitt, Received, Yes
Subject Terms: Lithium, Oxygen, High pressure physics, DFT, Density functional theory, Phase stability, Materials, Extreme conditions
Relation: http://hdl.handle.net/10222/59433
Availability: http://hdl.handle.net/10222/59433
Authors: Berryman, Victoria
Contributors: Department of Chemistry, Doctor of Philosophy, Jing Kong, Mark Stradiotto, Peng Zhang, Donald Weaver, Russell Boyd, Axel Becke, Not Applicable, Yes
Subject Terms: Computational chemistry, Hemoglobin, Iron Porphyrin, Density Functional Theory
Relation: http://hdl.handle.net/10222/56266
Availability: http://hdl.handle.net/10222/56266
Authors: LeBlanc, Luc
Contributors: Department of Chemistry, Master of Science, n/a, Dr. Mark Stradiotto, Dr. Axel D. Becke, Dr. T. Bruce Grindley, Dr. Peng Zhang, Dr. Russell J. Boyd and Dr. D. Jean Burnell, Not Applicable
Subject Terms: Interrupted Nazarov Reaction, Allenyl Vinyl Ketones, Computational Chemistry, Density Functional Theory, Homologous Mukaiyama Aldol Addition, Torquoselectivity, Diastereoselectivity
Relation: http://hdl.handle.net/10222/53128
Availability: http://hdl.handle.net/10222/53128
Authors: Boates, Brian
Contributors: Department of Physics & Atmospheric Science, Doctor of Philosophy, John Whitehead, Kevin Hewitt, Jordan Kyriakidis, Laurent Kreplak, Stanimir Bonev, Not Applicable, Yes
Subject Terms: High-pressure, phase transitions, nitrogen, carbon dioxide, molecular liquids, molecular dynamics, density functional theory
Relation: http://hdl.handle.net/10222/21679
Availability: http://hdl.handle.net/10222/21679
Authors: Kannemann, Felix Oliver
Contributors: Department of Chemistry, Doctor of Philosophy, Ajit J. Thakkar, Mark Stradiotto, Russell J. Boyd, Donald F. Weaver, Josef W. Zwanziger, Axel D. Becke, Not Applicable, Yes
Subject Terms: Density-functional theory, dispersion, noncovalent interactions, quantum chemistry, computational chemistry, electronic structure theory
Relation: http://hdl.handle.net/10222/21434
Availability: http://hdl.handle.net/10222/21434
Authors: Arabi, Alya A.
Contributors: Department of Chemistry, Doctor of Philosophy, Dr. Stacey D. Wetmore, Dr. Mark Stradiotto, Professor Donald F. Weaver, Professor Russell J. Boyd, Professor Axel D. Becke and Dr. Cherif F. Matta, Not Applicable, Yes
Subject Terms: Density Functional Theory, dispersion interactions, van der Waals complexes, electric fields, DNA base pairs, double proton transfer
Relation: http://hdl.handle.net/10222/15525
Availability: http://hdl.handle.net/10222/15525