Showing results 1 to 20 of 20
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics An, Qi; Liu, Yi; Zybin, Sergey V.; Kim, Hyungjun; Goddard, William A., III, JOURNAL OF PHYSICAL CHEMISTRY C, v.116, no.18, pp.10198 - 10206, 2012-05 |
Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation Gu, Geun Ho; Lim, Juhyung; Wan, Chengzhang; Cheng, Tao; Pu, Heting; Kim, Sungwon; Noh, Juhwan; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.143, no.14, pp.5355 - 5363, 2021-04 |
Branched Polymeric Media: Boron-Chelating Resins from Hyperbranched Polyethylenimine Mishra, Himanshu; Yu, Changjun; Chen, Dennis P.; Goddard, William A., III; Dalleska, Nathan F.; Hoffmann, Michael R.; Diallo, Mamadou S., ENVIRONMENTAL SCIENCE & TECHNOLOGY, v.46, no.16, pp.8998 - 9004, 2012-08 |
Branched Polymeric Media: Perchlorate-Selective Resins from Hyperbranched Polyethyleneimine Chen, Dennis P.; Yu, Changjun; Chang, Ching-Yu; Wan, Yanjian; Frechet, Jean M. J.; Goddard, William A., III; Diallo, Mamadou S., ENVIRONMENTAL SCIENCE & TECHNOLOGY, v.46, no.19, pp.10718 - 10726, 2012-10 |
Catalytic Non-redox Carbon Dioxide Fixation in Cyclic Carbonates Subramanian, Saravanan; Oppenheim, Julius; Kim, Doyun; Nguyen, Thien S.; Silo, Wahyu M. H.; Kim, Byoungkook; Goddard, William A., III; et al, CHEM, v.5, no.12, pp.3232 - 3242, 2019-12 |
Electronic-Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations Huang, Mingyuan; Pascal, Tod A.; Kim, Hyungjun; Goddard, William A., III; Greer, Julia R., NANO LETTERS, v.11, no.3, pp.1241 - 1246, 2011-03 |
Embedding Covalency into Metal Catalysts for Efficient Electrochemical Conversion of CO2 Lim, Hyung Kyu; Shin, Hyeyoung; Goddard, William A., III; Hwang, Yun Jeong; Min, Byoung Koun; Kim, Hyungjun, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.136, no.32, pp.11355 - 11361, 2014-08 |
First-Principles Study of Iron Oxide Polytypes: Comparison of GGA plus U and Hybrid Functional Method Eom, Tae Dae Hyeong; Lim, Hyung Kyu; Goddard, William A., III; Kim, Hyung-Jun, JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.1, pp.556 - 562, 2015-01 |
Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks Park, Seong-Jik; Cheedrala, Ravi Kumar; Diallo, Mamadou S.; Kim, Changmin; Kim, In S.; Goddard, William A., III, JOURNAL OF NANOPARTICLE RESEARCH, v.14, no.7, 2012-07 |
pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics Kim, In; Pascal, Tod A.; Park, Seong-Jik; Diallo, Mamadou S; Goddard, William A., III; Jung, Yousung, MACROMOLECULES, v.51, no.6, pp.2187 - 2194, 2018-03 |
Polarizable Charge Equilibration Model for Transition-Metal Elements Kwon, Soonho; Naserifar, Saber; Lee, Hyuck Mo; Goddard, William A., III, JOURNAL OF PHYSICAL CHEMISTRY A, v.122, no.48, pp.9350 - 9358, 2018-12 |
Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells Jeon, Jiwon; Park, Young-Choon; Han, Sang Soo; Goddard, William A., III; Lee, Yoon-Sup; Kim, Hyung-Jun, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.24, pp.4285 - 4290, 2014-12 |
Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life Jeong, Hyung Mo; Choi, Kyung Min; Cheng, Tao; Lee, Dong Ki; Zhou, Renjia; Ock, Il Woo; Milliron, Delia J.; et al, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.112, no.26, pp.7914 - 7919, 2015-06 |
Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures Shin, Hyeyoung; Pascal, Tod A.; Goddard, William A., III; Kim, Hyungjun, JOURNAL OF PHYSICAL CHEMISTRY B, v.117, no.3, pp.916 - 927, 2013-01 |
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; et al, JOURNAL OF CHEMICAL PHYSICS, v.155, no.8, 2021-08 |
Superstrength through Nanotwinning An, Qi; Goddard, William A., III; Xie, Kelvin Y.; Sim, Gi-dong; Hemker, Kevin J.; Munhollon, Tyler; Toksoy, M. Fatih; et al, NANO LETTERS, v.16, no.12, pp.7573 - 7579, 2016-12 |
The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li2C6O6, Using Combined Experimental and First Principle Studies Kim, Haegyeom; Seo, Dong-Hwa; Yoon, Gabin; Goddard, William A., III; Lee, Yun Sung; Yoon, Won-Sub; Kang, Kisuk, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.17, pp.3086 - 3092, 2014-09 |
Time dependent behavior of a localized electron at a heterojunction boundary of graphene Jang, Min Seok; Kim, Hyungjun; Atwater, Harry A.; Goddard, William A., III, APPLIED PHYSICS LETTERS, v.97, no.4, 2010-07 |
Unexpected discovery of low-cost maricite NaFePO4 as a high-performance electrode for Na-ion batteries Kim, Jongsoon; Seo, Dong-Hwa; Kim, Hyungsub; Park, Inchul; Yoo, Jung-Keun; Jung, Sung-Kyun; Park, Young-Uk; et al, ENERGY & ENVIRONMENTAL SCIENCE, v.8, no.2, pp.540 - 545, 2015 |
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103) Kim, Hyungjun; Choi, Jeong-Mo; Goddard, William A., III, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.3, no.3, pp.360 - 363, 2012-02 |
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