Browse by Subject NONCOVALENT INTERACTIONS
Showing results 1 to 20 of 20
| A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz Zhang, IY; Xu, X; Jung, Yousung; Goddard, WA, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v.108, no.50, pp.19896 - 19900, 2011-12 |
| A soft damping function for dispersion corrections with less overfitting Ucak, Umit Volkan; Ji, Hyunjun; Singh, Yashpal; Jung, Yousung, JOURNAL OF CHEMICAL PHYSICS, v.145, no.17, 2016-11 |
| Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach Sun, YY; Kim, Yong-Hyun; Lee, K; Zhang, SB, JOURNAL OF CHEMICAL PHYSICS, v.129, no.15, 2008-10 |
| Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes Ji, Hyunjun; Shao, Yihan; Goddard, William A.; Jung, Yousung, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.4, pp.1971 - 1976, 2013-04 |
| Charting the Outer Helmholtz Plane and the Role of Nitrogen Doping in the Oxygen Reduction Reaction Conducted in Alkaline Media Using Nonprecious Metal Catalysts Youngwon, Stanfield; Chung, Dong Young; Lee, Myeong Jae; Kang, Yun Sik; Shin, Heejong; Kim, Mi-Ju; Bielawski, Christopher W.; et al, JOURNAL OF PHYSICAL CHEMISTRY C, v.120, no.43, pp.24511 - 24520, 2016-11 |
| Computational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations Shyma Mary, Y.; Sheena Mary, Y.; Ullah, Zakir, JOURNAL OF CLUSTER SCIENCE, v.33, no.4, pp.1809 - 1819, 2022-07 |
| Density Functional and ab Initio Investigation of CF(2)ICF(2)I and CF(2)CF(2)I Radicals in Gas and Solution Phases Kim, Joonghan; Jun, Sunhong; Kim, Jeongho; Ihee, Hyotcherl, JOURNAL OF PHYSICAL CHEMISTRY A, v.113, no.41, pp.11059 - 11066, 2009-10 |
| Density Functional and Spin-Orbit Ab Initio Study of CF3Br: Molecular Properties and Electronic Curve Crossing Kim, Joonghan; Kim, Tae Kyu; Ihee, Hyotcherl, JOURNAL OF PHYSICAL CHEMISTRY A, v.115, no.7, pp.1264 - 1271, 2011-02 |
| Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation Kim, Hyun Woo; Rhee, Young Min, CHEMISTRY-A EUROPEAN JOURNAL, v.15, no.48, pp.13348 - 13355, 2009 |
| Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers Vickman, Alison E.; Ashley, Daniel C.; Baik, Mu-Hyun; Pohl, Nicola L. B., JOURNAL OF MOLECULAR MODELING, v.23, no.7, 2017-07 |
| Harnessing Secondary Coordination Sphere Interactions That Enable the Selective Amidation of Benzylic C-H Bonds Jung, Hoimin; Schrader, Malte; Kim, Dongwook; Baik, Mu-Hyun; PARK, YOONSU; Chang, Sukbok, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.141, no.38, pp.15356 - 15366, 2019-09 |
| How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit[7]uril with Exceptional Anomeric Selectivity? Wang, Jianping; Jang, Yoonjung; Khedkar, Jayshree K.; Koo, Jin Young; Kim, Yonghwi; Lee, Chang Jun; Rhee, Young Min; et al, CHEMISTRY-A EUROPEAN JOURNAL, v.22, no.44, pp.15791 - 15799, 2016-10 |
| Hydrogen Bonding Constrains Free Radical Reaction Dynamics at Serine and Threonine Residues in Peptides Thomas, Daniel A.; Sohn, Chang Ho; Gao, Jinshan; Beauchamp, J. L., JOURNAL OF PHYSICAL CHEMISTRY A, v.118, no.37, pp.8380 - 8392, 2014-09 |
Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface Kim, Hahn; Van Dung Doan; Cho, Woo Jong; Valero, Rosendo; Tehrani, Zahra Aliakbar; Madridejos, Jenica Marie L.; Kim, Kwang S., SCIENTIFIC REPORTS, v.5, 2015-11 |
| Investigation of the mechanism of electron capture and electron transfer dissociation of peptides with a covalently attached free radical hydrogen atom scavenger Sohn, Chang Ho; Yin, Sheng; Peng, Ivory; Loo, Joseph A.; Beauchamp, J. L., INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, v.390, pp.49 - 55, 2015-11 |
| Iridium Acylnitrenoid-Initiated Biomimetic Cascade Cyclizations: Stereodefined Access to Polycyclic δ-Lactams Tufano, Eleonora; Lee, Euijae; Barilli, Matteo; Casali, Emanuele; Ostrek, Andraz; Jung, Hoimin; Morana, Marta; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.145, no.45, pp.24724 - 24735, 2023-11 |
| Mechanisms and energetics of free radical initiated disulfide bond cleavage in model peptides and insulin by mass spectrometry Sohn, Chang Ho; Gao, Jinshan; Thomas, Daniel A.; Kim, Tae-Young; Goddard, William A., III; Beauchamp, J. L., CHEMICAL SCIENCE, v.6, no.8, pp.4550 - 4560, 2015 |
| Mussel-inspired biomaterials: From chemistry to clinic Taghizadeh, Ali; Taghizadeh, Mohsen; Yazdi, Mohsen Khodadadi; Zarrintaj, Payam; Ramsey, Joshua D.; Seidi, Farzad; Stadler, Florian J.; et al, BIOENGINEERING & TRANSLATIONAL MEDICINE, v.7, no.3, 2022-09 |
| Plausible Pnicogen Bonding of epi-Cinchonidine as a Chiral Scaffold in Catalysis Ullah, Zakir; Kim, Kang; Venkanna, Arramshetti; Kim, Hye Su; Kim, Moon Il; Kim, Mi-hyun, FRONTIERS IN CHEMISTRY, v.9, 2021-07 |
| Recognizing Amino Acid Chirality with Surface-Imprinted Polymers Prepared in W/O Emulsions Shin, Min Jae; Shin, Young Jae; Hwang, Seung Won; Shin, Jae Sup, INTERNATIONAL JOURNAL OF POLYMER SCIENCE, 2013 |
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