Authors: Oliphant, Shannon
Contributors: Morris, Robert H, Taylor, Mark S, Chemistry
Subject Terms: density functional theory, imine, reductive amination, sodium triacetoxyborohydride
Time: 0488
File Description: application/pdf; application/octet-stream
Relation: http://hdl.handle.net/1807/110715
Availability: http://hdl.handle.net/1807/110715
Authors: Liu, H., Tan, J., Yu, H. X., Liu, H. X., Wang, L. S., Wang, Z. Y.
Subject Terms: E LUMO, Structural and thermodynamic parameters, Multiple linear regressions, Density functional theory (DFT), Degradation rate, Ozonation
Relation: http://hdl.handle.net/1807/49543; http://www.bioline.org.br/abstract?id=er10056; http://www.bioline.org.br/er; http://ijer.ut.ac.ir/
Authors: Kavalsky, Lance Samuel
Contributors: Singh, Chandra Veer, Materials Science and Engineering
Subject Terms: batteries, density functional theory, energy storage, phosphorus, two-dimensional materials
Time: 0791
File Description: application/pdf
Relation: http://hdl.handle.net/1807/103872
Availability: http://hdl.handle.net/1807/103872
Authors: Taheri, Armin
Contributors: Amon, Cristina, Mechanical and Industrial Engineering
Subject Terms: Density Functional Theory, Phonon, Strain, Thermal Conductivity, Two-Dimensional Materials
Time: 0548
Relation: http://hdl.handle.net/1807/101267
Availability: http://hdl.handle.net/1807/101267
Authors: Huxter, William Samuel
Contributors: Nogami, Jun, Singh, Chandra Veer, Materials Science and Engineering
Subject Terms: CuPc, density functional theory, scanning tunneling microscopy, Si(001), surface science
Time: 0794
Relation: http://hdl.handle.net/1807/100589
Availability: http://hdl.handle.net/1807/100589
Authors: Morris, Robert H.
Subject Terms: bioinorganic, enzyme, copper, carbon-hydrogen bond activation, oxidation, density functional theory, computation, isotope effect
File Description: application/pdf
Relation: R.H. Morris, Inorganica Chimica Acta, 503 (2020) 10.1016/j.ica.2020.119441.; http://hdl.handle.net/1807/109966
Authors: Anggara, Kelvin
Contributors: Polanyi, John C, Chemistry
Subject Terms: Density Functional Theory, Reaction Dynamics, Scanning Tunneling Microscopy, Surface Aligned Reactions, Surface Chemistry, Surface Science
Time: 0494
Relation: http://hdl.handle.net/1807/95651
Availability: http://hdl.handle.net/1807/95651
Authors: Agrawal, Pratyaksh
Contributors: Singh, Chandra veer, Mechanical and Industrial Engineering
Subject Terms: Bond rotation, Density functional theory, Mechanics, Non linear elastic constants, Phosphorene, Transition metal dichalcogenides
Time: 0794
Relation: http://hdl.handle.net/1807/93150
Availability: http://hdl.handle.net/1807/93150
Authors: Chen, Li
Contributors: Sigal, Israel M, Mathematics
Subject Terms: density functional theory, derivation, dielectric effect, effective equation, Kohn-Sham, Poisson equation
Time: 0405
Relation: http://hdl.handle.net/1807/97365
Availability: http://hdl.handle.net/1807/97365
Authors: Elshazly, Mohamed
Contributors: Dawson, Francis P, Huzayyin, Ahmed, Electrical and Computer Engineering
Subject Terms: Density Functional Theory, Electrochemistry, Energy Storage, Graphene, Interfacial Physics, Supercapacitors
Time: 0544
Relation: http://hdl.handle.net/1807/89496
Availability: http://hdl.handle.net/1807/89496
Authors: Wan, Kai Y., Sung, Molly M. H., Lough, Alan J., Morris, Robert H.
Subject Terms: Chemistry, asymmetric hydrogenation, chirality, carbene, ketone, density functional theory, catalysis, ruthenium
Relation: Wan, K. Y.; Sung, M. M. H.; Lough, A. J.; Morris, R. H. ACS Catalysis 2017, 7, 6827-6842.; http://hdl.handle.net/1807/90511
Authors: Godin, Paul Joseph
Contributors: Strong, Kimberly, Physics
Subject Terms: Density Functional Theory, Global Warming Potential, Radiative efficiency, Spectroscopy
Time: 0725
Relation: http://hdl.handle.net/1807/80763
Availability: http://hdl.handle.net/1807/80763
Authors: Bateman, James Daniel
Contributors: Voinigescu, Sorin P., Electrical and Computer Engineering
Subject Terms: Density Functional Theory, FDSOI, High frequency, METFET, MOSFET scaling, TCAD
Time: 0544
Relation: http://hdl.handle.net/1807/72695
Availability: http://hdl.handle.net/1807/72695
Subject Terms: Chemistry, catalysis, hydrogenation, reaction, Density Functional Theory, phosphine ligands
Relation: Sonnenberg, J. F.; Sues, P. E.; Wan, K. Y.; Morris, R. H. ACS Catalysis 2017, 7, 316–326.; http://hdl.handle.net/1807/80505
Authors: Sung, Molly M. H., Morris, Robert H.
Subject Terms: Chemistry, Transition metal, acids, hydride, carbonyl, phosphine ligands, Density Functional Theory
Relation: Sung, M. M. H.; Morris, R. H. Inorg. Chem. 2016, 55, 9596−9600; http://hdl.handle.net/1807/78628
Authors: Prokopchuk, Demyan Evan
Contributors: Morris, Robert H, Chemistry
Subject Terms: catalysis, density functional theory, hydrogenation, synthesis, water splitting
Time: 0488
Relation: http://hdl.handle.net/1807/69472
Availability: http://hdl.handle.net/1807/69472
Authors: Chang, Jin Hyun
Contributors: Dawson, Francis P, Lian, Keryn K, Electrical and Computer Engineering
Subject Terms: Density Functional Theory, Electrochemical Energy Storage, First principles, Interface, Modeling
Time: 0544
Relation: http://hdl.handle.net/1807/69280
Availability: http://hdl.handle.net/1807/69280
Authors: Yadav, Shwetank
Contributors: Singh, Chandra V, Materials Science and Engineering
Subject Terms: atomistic modelling, density functional theory, hydrogen storage, molybdenum disulfide, water dissociation
Time: 0652
Relation: http://hdl.handle.net/1807/69176
Availability: http://hdl.handle.net/1807/69176
Authors: Ramadhar, Timothy Ramesar
Contributors: Batey, Robert A., Chemistry
Subject Terms: Organic chemistry, Sigmatropic rearrangement, Allylation, Claisen, Boron, Computational chemistry, Allylboration, Density functional theory, Domino reaction, Lanthanide
Time: 0490
Relation: http://hdl.handle.net/1807/34859
Availability: http://hdl.handle.net/1807/34859
Authors: Huzayyin, Ahmed
Contributors: Boggs, Steven, Iravani, Mohammad Reza, Electrical and Computer Engineering
Subject Terms: Insulating Polymers, High Field Conduction, Chemical Impurities, Dielectrics, Polyethylene, Computational Quantum Mechanics, Density Functional Theory
Time: 544
Relation: http://hdl.handle.net/1807/31787
Availability: http://hdl.handle.net/1807/31787