Authors: Fichthorn, Kristen
Contributors: Georgia Institute of Technology. School of Chemical and Biomolecular Engineering, Pennsylvania State University
Subject Terms: Density functional theory, Molecular dynamics, Nanoscience
File Description: 56:09 minutes; video/mp4; text/html; text/plain; image/jpeg
Relation: School of Chemical and Biomolecular Engineering Seminar Series; http://hdl.handle.net/1853/62009
Availability: http://hdl.handle.net/1853/62009
Authors: Fichthorn, Kristen
Contributors: School of Chemical and Biomolecular Engineering, College of Engineering, Georgia Institute of Technology. School of Chemical and Biomolecular Engineering, Pennsylvania State University
Subject Terms: Density functional theory, Molecular dynamics, Nanoscience
File Description: 56:09 minutes; video/mp4; text/html; text/plain; image/jpeg
Relation: School of Chemical and Biomolecular Engineering Seminar Series; http://hdl.handle.net/1853/62009
Availability: http://hdl.handle.net/1853/62009
Authors: Resasco, Daniel
Contributors: Georgia Institute of Technology. School of Chemical and Biomolecular Engineering, University of Oklahoma
Subject Terms: Density functional theory, Norman
File Description: 53:53 minutes; video/mp4; text/html
Relation: School of Chemical and Biomolecular Engineering Seminar Series; http://hdl.handle.net/1853/56000
Availability: http://hdl.handle.net/1853/56000
Authors: Resasco, Daniel
Contributors: School of Chemical and Biomolecular Engineering, College of Engineering, Georgia Institute of Technology. School of Chemical and Biomolecular Engineering, University of Oklahoma
Subject Terms: Density functional theory, Norman
File Description: 53:53 minutes; video/mp4; text/html
Relation: School of Chemical and Biomolecular Engineering Seminar Series; http://hdl.handle.net/1853/56000
Availability: http://hdl.handle.net/1853/56000
Authors: Xu, Qimen
Contributors: Suryanarayana, Phanish, Medford, Andrew J., Chow, Edmond, Yavari, Arash, Pask, John E., School of Civil and Environmental Engineering, College of Engineering, Civil and Environmental Engineering
Subject Terms: Kohn-Sham density functional theory, Electronic structure, Real-space, Finite-differences
File Description: application/pdf
Relation: http://hdl.handle.net/1853/66520
Availability: http://hdl.handle.net/1853/66520
Authors: Sharma, Abhiraj
Contributors: Suryanarayana, Phanish, Sherrill, David, Pask, John E., Yavari, Arash, Zhu, Ting, School of Civil and Environmental Engineering, College of Engineering, Civil and Environmental Engineering
Subject Terms: Density functional theory, Symmetry-adaption, cyclic and helical symmetries, low-dimensional materials
File Description: application/pdf
Relation: http://hdl.handle.net/1853/66541
Availability: http://hdl.handle.net/1853/66541
Authors: Kamal, Deepak
Contributors: Ramprasad, Rampi, Correa-Baena, Juan-Pablo, Jang, Seung Soon, McDowell, David, Joseph, Roshan Vengazhiyil, School of Materials Science and Engineering, College of Engineering, Materials Science and Engineering
Subject Terms: Polymer, Capacity, High field strength, Insulator, Dielectric Breakdown, Bandgap, Electron injection barrier, Cohesive Energy density, Density Functional Theory, Machine Learning, Bayesian Calibration, Retrosynthesis
File Description: application/pdf
Relation: http://hdl.handle.net/1853/67122
Availability: http://hdl.handle.net/1853/67122
Authors: Heimel, Georg, Romaner, Lorenz, Zojer, Egbert, Brédas, Jean-Luc
Contributors: Center for Organic Photonics and Electronics, Georgia Institute of Technology. Center for Organic Photonics and Electronics, Georgia Institute of Technology. School of Chemistry and Biochemistry, Humboldt-Universität zu Berlin, Montanuniversität Leoben, Technische Universität Graz
Subject Terms: Self-assembled monolayer, Density functional theory, Work function, Level alignment, Interfaces, Organic, Electronics, Molecular electronics
File Description: application/pdf
Relation: Heimel, Georg and Romaner, Lorenz and Zojer, Egbert and Bredas, Jean-Luc, "A theoretical view on self-assembled monolayers in organic electronic devices", Proc. SPIE 6999, Organic Optoelectronics and Photonics III, 699919 (April 16 2008); http://hdl.handle.net/1853/45527
Authors: Harn, Yeu Wei
Contributors: Lin, Zhiqun, Wang, Zhong Lin, Tsukruk, Vladimir, Jang, Seung Soon, Xia, Younan, Zhu, Lei, Materials Science and Engineering
Subject Terms: Star-like diblock copolymer, Perovskite nanocrystals, Oxygen reduction reaction, Oxygen evolution reaction, Density functional theory, Magnetic property
File Description: application/pdf
Relation: http://hdl.handle.net/1853/64989
Availability: http://hdl.handle.net/1853/64989
Authors: Xu, Qimen
Contributors: Suryanarayana, Phanish, Chow, Edmond, Medford, Andrew, School of Civil and Environmental Engineering, College of Engineering, Civil and Environmental Engineering
Subject Terms: Kohn-Sham Density Functional Theory, Electronic structure, Real-space, Matlab
File Description: application/pdf
Relation: http://hdl.handle.net/1853/64660
Availability: http://hdl.handle.net/1853/64660
Authors: Harn, Yeu Wei
Contributors: Lin, Zhiqun, Wang, Zhong Lin, Tsukruk, Vladimir, Jang, Seung Soon, Xia, Younan, Zhu, Lei, School of Materials Science and Engineering, College of Engineering, Materials Science and Engineering
Subject Terms: Star-like diblock copolymer, Perovskite nanocrystals, Oxygen reduction reaction, Oxygen evolution reaction, Density functional theory, Magnetic property
File Description: application/pdf
Relation: http://hdl.handle.net/1853/64989
Availability: http://hdl.handle.net/1853/64989
Authors: Startt, Jacob K.
Contributors: Deo, Chaitanya S., Garmestani, Hamid, Wang, Yan, Rahnema, Farzad, Singh, Preet, Raiman, Stephen, George W. Woodruff School of Mechanical Engineering, College of Engineering, Mechanical Engineering
Subject Terms: Density Functional Theory, Metallic Materials
File Description: application/pdf
Relation: http://hdl.handle.net/1853/64614
Availability: http://hdl.handle.net/1853/64614
Authors: Sharma, Abhiraj
Contributors: Suryanarayana, Phanish, Yavari, Arash, Zhu, Ting, School of Civil and Environmental Engineering, College of Engineering, Civil and Environmental Engineering
Subject Terms: Kohn-Sham Density Functional Theory, Stress formulation in real space
File Description: application/pdf
Relation: http://hdl.handle.net/1853/64672
Availability: http://hdl.handle.net/1853/64672
Authors: You, Wenqin
Contributors: Sholl, David S., Walton, Krista S, Lively, Ryan P., Realff, Matthew J., Vogel, Eric, School of Chemical and Biomolecular Engineering, College of Engineering, Chemical and Biomolecular Engineering
Subject Terms: Metal-organic Frameworks, Open metal sites, Ethylene/Ethane, Density Functional Theory
File Description: application/pdf
Relation: http://hdl.handle.net/1853/64580
Availability: http://hdl.handle.net/1853/64580
Authors: Chapman, James Eric
Contributors: Ramprasad, Rampi, Medford, Andrew, Deo, Chaitanya, Jang, Seung Soon, Song, Le, School of Materials Science and Engineering, College of Engineering, Materials Science and Engineering
Subject Terms: Machine learning, interatomic potential, force field, density functional theory, molecular dynamics, metals
File Description: application/pdf; video/quicktime
Relation: http://hdl.handle.net/1853/64972
Availability: http://hdl.handle.net/1853/64972
Contributors: Center for Organic Photonics and Electronics, Georgia Institute of Technology. Center for Organic Photonics and Electronics, Georgia Institute of Technology. Center for Computational Molecular Science and Technology, Georgia Institute of Technology. School of Chemistry and Biochemistry, University of Tennessee, Knoxville. Dept. of Chemistry, Oak Ridge National Laboratory. Computer Science and Mathematics Division, Oak Ridge National Laboratory. Center for Nanophase Materials Sciences
Subject Terms: Decomposition, Density functional theory, Dissociation, Hydrogen bonds, Molecular moments, Proteins
File Description: application/pdf
Relation: Burns, Lori A. and Vazquez-Mayagoitia, Alvaro and Sumpter, Bobby G. and Sherrill, C. David, "Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals,” Journal of Chemical Physics, 134, 24 (June 28 2011); http://hdl.handle.net/1853/47103
Contributors: Center for Organic Photonics and Electronics, Georgia Institute of Technology. School of Chemistry and Biochemistry, Georgia Institute of Technology. Center for Organic Photonics and Electronics
Subject Terms: Density functional theory, Exchange interactions (electron), Ground states, HF calculations, Triplet state
File Description: application/pdf
Relation: Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong and Bredas, Jean-Luc, "Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals," Journal of Chemical Physics, 135, 15, (October 21 2011).; http://hdl.handle.net/1853/45412
Authors: Geng, Hua, Niu, Yingli, Peng, Qian, Shuai, Zhigang, Coropceanu, Veaceslav, Brédas, Jean-Luc
Contributors: Center for Organic Photonics and Electronics, Georgia Institute of Technology. Center for Organic Photonics and Electronics, Beijing National Laboratory for Molecular Sciences. CAS Key Laboratory of Organic Solids, Chinese Academy of Sciences. Institute of Chemistry, Chinese Academy of Sciences. Graduate University, Tsinghua University (Beijing, China). Dept. of Chemistry, Georgia Institute of Technology. School of Chemistry and Biochemistry
Subject Terms: Decomposition, Density functional theory, Hole mobility, Organic semiconductors, Semiconductor thin films, Solubility
File Description: application/pdf
Relation: Geng, Hua and Niu, Yingli and Peng, Qian and Shuai, Zhigang and Coropceanu, Veaceslav and Brédas, Jean-Luc, "Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors," Journal of Chemical Physics, 135, 10, (September 14 2011); http://hdl.handle.net/1853/47107
Contributors: Center for Organic Photonics and Electronics, Georgia Institute of Technology. School of Chemistry and Biochemistry, Georgia Institute of Technology. Center for Organic Photonics and Electronics
Subject Terms: Density functional theory, Eigenvalues and eigenfunctions, Ionisation potential, Organic compounds, SCF calculations
File Description: application/pdf
Relation: Koerzdoerfer, Thomas; Sears, John S.; Sutton, Christopher; and Bredas, Jean-Luc, "Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length," Journal of Chemical Physics, 135, 20, (November 28 2011).; http://hdl.handle.net/1853/45435
Authors: Hohenstein, Edward G., Sherrill, C. David
Contributors: Center for Organic Photonics and Electronics, Georgia Institute of Technology. Center for Organic Photonics and Electronics, Georgia Institute of Technology. Center for Computational Molecular Science and Technology, Georgia Institute of Technology. School of Chemistry and Biochemistry, Georgia Institute of Technology. College of Computing
Subject Terms: Density functional theory, Electron correlations, Intermolecular mechanics, Molecular configurations, Molecule-molecule collisions, Organic compounds, Perturbation theory, Quantum theory
File Description: application/pdf
Relation: Hohenstein, Edward G. and Sherrill, C. David, "Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of pi-pi interactions in linear acenes," Journal of Chemical Physics, 132, 18, (May 14 2010); http://hdl.handle.net/1853/46884