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Showing results 1 to 12 of 12

1
A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation

Sodt, A; Beran, GJO; Jung, Yousung; Austin, B; Head-Gordon, M, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.2, no.2, pp.300 - 305, 2006

2
Atomic-scale view of stability and degradation of single-crystal MAPbBr3 surfaces

Choi, Joong Il Jake; Khan, Muhammad Ejaz; Hawash, Zafer; Kim, Ki Jeong; Lee, Hyunhwa; Ono, Luis K.; Qi, Yabing; et al, JOURNAL OF MATERIALS CHEMISTRY A, v.7, no.36, pp.20760 - 20766, 2019-09

3
Enthalpy-Entropy Interplay in pi-Stacking Interaction of Benzene Dimer in Water

Lee, Hankyul; Dehez, Francois; Chipot, Christophe; Lim, Hyung-Kyu; Kim, Hyungjun, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.15, no.3, pp.1538 - 1545, 2019-03

4
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.4, pp.1016 - 1026, 2009-04

5
Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction

Kim, Won June; Kim, Minho; Lee, Eok-Kyun; Lebegue, Sebastien; Kim, Hyungjun, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.7, no.16, pp.3278 - 3283, 2016-08

6
How diradicaloid is a stable diradical?

Jung, Yousung; Head-Gordon, M, CHEMPHYSCHEM, v.4, no.5, pp.522 - 525, 2003-04

7
Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism

Kim, Hyungjun; Jang, Seung Soon; Kiehl, Richard A.; Goddard, William A., JOURNAL OF PHYSICAL CHEMISTRY C, v.115, no.9, pp.3722 - 3730, 2011-03

8
On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

Pascal, Tod A.; Schaerf, Daniel; Jung, Yousung; Kuehne, Thomas D., JOURNAL OF CHEMICAL PHYSICS, v.137, no.24, 2012-12

9
Recent development of atom-pairwise van der waals corrections for density functional theory: From molecules to solids

Kim, Minho; Kim, Won-June; Lee, Eok Kyun; Lebegue, Sebastien; Kim, Hyungjun, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.116, no.8, pp.598 - 607, 2016-04

10
Reflection electron energy loss spectroscopy of nanometric oxide layers and of their interfaces with a substrate

Paumier, F; Fouquet, V; Guittet, MJ; Gautier-Soyer, M; French, RH; Tan, GL; Chiang, YM; et al, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, v.422, no.1-2, pp.29 - 40, 2006-04

11
Time Resolved Studies of Interfacial Reactions of Ozone with Pulmonary Phospholipid Surfactants Using Field Induced Droplet Ionization Mass Spectrometry

Kim, Hugh I.; Kim, Hyungjun; Shin, Young Shik; Beegle, Luther W.; Goddard, William A.; Heath, James R.; Kanik, Isik; et al, JOURNAL OF PHYSICAL CHEMISTRY B, v.114, no.29, pp.9496 - 9503, 2010-07

12
Unexpected Carbon Dioxide Inclusion in Water-Saturated Pores of Metal-Organic Frameworks with Potential for Highly Selective Capture of CO2

Kim, Dae-Ok; Lim, Hyung Kyu; Ro, Hyeyoon; Kim, Hyung-Jun; Lee, Huen, CHEMISTRY-A EUROPEAN JOURNAL, v.21, no.3, pp.1125 - 1129, 2015-01

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