Authors: Adeoye, Sarah J
Superior Title: MSU Graduate Theses
Subject Terms: transesterification, methyl esters, density functional theory, molecular dynamics, simulations, Chemistry, Computational Chemistry, Physical Sciences and Mathematics
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3882; https://bearworks.missouristate.edu/context/theses/article/4926/viewcontent/Adeoye.Sarah_2023SU_thesis.pdf
Authors: Karmakar, Bishwajite
Superior Title: MSU Graduate Theses
Subject Terms: pulsed laser deposition, epitaxy, antiferromagnetism, ferromagnetism, transport properties, ferromagnetic linewidth, density functional theory calculation, Condensed Matter Physics
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3785; https://bearworks.missouristate.edu/context/theses/article/4825/viewcontent/Karmakar.Bishwajite2022SU.pdf
Authors: Shafe, Abdullah Al, Hossain, Mohammad Delower, Mayanovic, Robert A., Roddatis, Vladimir, Benamara, Mourad
Superior Title: College of Natural and Applied Sciences
Subject Terms: coercivity, density functional theory, exchange bias, hydrothermal synthesis, magnetic properties, magnetocrystalline anisotropy, nanocrystals, transmission electron microscopy
Relation: https://bearworks.missouristate.edu/articles-cnas/3390; https://doi.org/10.1021/acsami.1c02855
Authors: Magness, David Tyler
Superior Title: MSU Graduate Theses
Subject Terms: kinetic monte carlo algorithm, atomic layer deposition, metal-oxide thin films, density functional theory, zinc-oxide, aluminum-oxide, computational materials physics, Atomic, Molecular and Optical Physics, Nanoscience and Nanotechnology, Other Materials Science and Engineering, Quantum Physics, Semiconductor and Optical Materials, Statistical, Nonlinear, and Soft Matter Physics
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3578; https://bearworks.missouristate.edu/context/theses/article/4613/viewcontent/Magness_Thesis_201202B.pdf
Authors: Bakker, Michael
Superior Title: MSU Graduate Theses
Subject Terms: biodiesel, density functional theory, direct dynamics, thermal decomposition, pyrolysis, fatty-acid methyl esters, methyl linoleate, temperature-accelerated molecular dynamics, Environmental Chemistry, Organic Chemistry, Physical Chemistry
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3502; https://bearworks.missouristate.edu/context/theses/article/4530/viewcontent/Improving_Biodiesel_Through_Pyrolysis__Direct_Dynamics_Investigat.pdf
Authors: Jiang, Qinglong, Chen, Mingming, Li, Junqiang, Wang, Mingchao, Zeng, Xiaoqiao, Besara, Tiglet, Lu, Jun, Xin, Yan, Shan, Xin, For complete list of authors, see publisher's website.
Superior Title: College of Natural and Applied Sciences
Subject Terms: density functional theory, doping, electrochemical, halide perovskite, intercalation, light-emitting diodes
Relation: https://bearworks.missouristate.edu/articles-cnas/2077; https://doi.org/10.1021/acsnano.6b08004
Authors: Islam, Shafiqul
Superior Title: MSU Graduate Theses
Subject Terms: diffusion, density functional theory, nudge elastic band, ab-initio molecular dynamics, Li-ion battery, solid state electrolyte, Materials Science and Engineering
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3217; https://bearworks.missouristate.edu/context/theses/article/4228/viewcontent/ISLAM.MDSHAFIQUL2017_FA.pdf
Authors: Wilson, Zachary Ryan
Superior Title: MSU Graduate Theses
Subject Terms: biodiesel, thermal cracking, pyrolysis, alternative energy, molecular dynamics, ADMP, M06-2X, methyl linoleate, density functional theory, computational, theoretical, Organic Chemistry, Other Chemistry, Physical Chemistry
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3109; https://bearworks.missouristate.edu/context/theses/article/4115/viewcontent/AB_INITIO_METHYL_LINOLEATE_BOND_DISSOCIATION_ENERGIES__FIRST_PRIN.pdf
Authors: Reynolds, Christopher Miles
Superior Title: MSU Graduate Theses
Subject Terms: oxo-A, NMR, NOESY, DNA, base-excision repair, Gaussian, density functional theory, 3D structure, Dickerson dodecamer, Chemistry
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/3041; https://bearworks.missouristate.edu/context/theses/article/4042/viewcontent/Reynolds.Christopher_2016_FA.pdf
Authors: Solntsev, Pavlo V., Anderson, Derrick R., Rhoda, Hannah M., Belosludov, Rodion V., Fathi-Rasekh, Mahtab, Maligaspe, Eranda, Gerasimchuk, Nikolay N., Nemykin, Victor N.
Superior Title: College of Natural and Applied Sciences
Subject Terms: anions, hydrolysis, sandwich compounds, time dependant density functional theory, cluster chemistry
Relation: https://bearworks.missouristate.edu/articles-cnas/957; https://doi.org/10.1021/acs.cgd.5b01568
Authors: Sun, Rui, Granucci, Giovanni, Paul, Amit K, Siebert, Matthew, Liang, Hongliang J, Cheong, Grace, Hase, William, Persico, Maurizio
Superior Title: College of Natural and Applied Sciences
Subject Terms: spin-orbit interactions, potential energy surfaces, electronic-structure theory, zero point energy, coupled-cluster methods, density functional theory, molecular mechanics, computer simulation, correlation-consistent basis sets, electronic structure methods
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/articles-cnas/1356; https://bearworks.missouristate.edu/context/articles-cnas/article/2355/viewcontent/125772048384.pdf
Authors: Sakidja, Ridwan, Perepezko, J. H., Calhoun, P.
Superior Title: College of Natural and Applied Sciences
Subject Terms: Al Fe 5 2, Aluminide coatings, Density functional theory, Pack defect structure
Relation: https://bearworks.missouristate.edu/articles-cnas/2567; https://doi.org/10.1007/s11085-013-9463-2
Authors: Godber, Kevin
Superior Title: MSU Graduate Theses
Subject Terms: Computational chemistry, Gaussian, Hartree-Fock, density functional theory, oxo[5]radialene, imino[5]radialene, [5]radialene, Chemistry
File Description: application/pdf
Relation: https://bearworks.missouristate.edu/theses/2754; https://bearworks.missouristate.edu/context/theses/article/3755/viewcontent/Godber.Kevin_2012_su.pdf
Authors: Siebert, Matthew R., Aquino, Adelia J. A., De Jong, Wibe A., Granucci, Giovanni, Hase, William L.
Superior Title: College of Natural and Applied Sciences
Subject Terms: chemical dynamics, density functional theory, electronic structure theory, spin-orbit coupling, unimolecular dissociation
Relation: https://bearworks.missouristate.edu/articles-cnas/2952; https://doi.org/10.1080/00268976.2012.725137
Authors: Solntsev, Pavlo V., Neisen, Ben D., Sabin, Jared R., Gerasimchuk, Nikolay N., Nemykin, Victor N.
Superior Title: College of Natural and Applied Sciences
Subject Terms: tin, ferrocene-containing porphyrins, mixed-valence compound, selectrochemistry, density functional theory, X-ray crystallography
Relation: https://bearworks.missouristate.edu/articles-cnas/679; https://doi.org/10.1142/s1088424611003537