Browse by Subject 1ST-PRINCIPLES

Showing results 1 to 40 of 40

1
A FIRST-PRINCIPLES STUDY OF LI-METAL ADSORPTION ON A SI(100) SURFACE

KO, YJ; Chang, Kee-Joo; YI, JY, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.28, pp.101 - 104, 1995-02

2
Assessments of Semilocal Density Functionals and Corrections for Carbon Dioxide Adsorption on Metal-Organic Frameworks

Ji, Hyunjun; Park, Joonho; Cho, Moses; Jung, You-Sung, CHEMPHYSCHEM, v.15, no.15, pp.3157 - 3165, 2014-10

3
Atomic and electronic structure of Li-adsorbed Si(100) surfaces

Ko, YJ; Chang, Kee-Joo; Yi, JY, PHYSICAL REVIEW B, v.56, pp.9575 - 9582, 1997-10

4
Atomic structure of B-related defects and B diffusion in Si predoped with P impurities

Moon, CY; Kim, YS; Chang, Kee-Joo, PHYSICAL REVIEW B, v.69, no.8, pp.085208 - 085208, 2004-02

5
Atomic-scale investigation of epsilon and theta precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations

Song, W.; von Appen, J.; Choi, Pyuck-Pa; Dronskowski, R.; Raabe, D.; Bleck, W., ACTA MATERIALIA, v.61, no.20, pp.7582 - 7590, 2013-12

6
Cesium Ion-Mediated Microporous Carbon for CO2 Capture and Lithium-Ion Storage

Lee, Hyeon Jeong; Ko, Dongah; Kim, Joo-Seong; Park, Youngbin; Hwang, Insu; Yavuz, Cafer T.; Choi, Jang Wook, CHEMNANOMAT, v.7, no.2, pp.150 - 157, 2021-02

7
Charge Compensation Mechanism of Lithium-Excess Metal Oxides with Different Covalent and Ionic Characters Revealed by Operando Soft and Hard X-ray Absorption Spectroscopy

Yamamoto, Kentaro; Zhou, Yingying; Yabuuchi, Naoaki; Nakanishi, Koji; Yoshinari, Takahiro; Kobayashi, Takanori; Kobayashi, Yuki; et al, CHEMISTRY OF MATERIALS, v.32, no.1, pp.139 - 147, 2020-01

8
Chemical bonding and diffusion of B dopants in C-predoped Si

Jwa, Sanghun; Bang, Junhyeok; Chang, Kee-Joo, PHYSICAL REVIEW B, v.80, no.7, pp.075206 - 075206, 2009-08

9
Chemical bonding effect of Ge atoms on B diffusion in Si

Bang, J; Kang, J; Lee, WJ; Chang, Kee-Joo; Kim, H, PHYSICAL REVIEW B, v.76, pp.064118 - 064118, 2007-08

10
Defect properties and p-type doping efficiency in phosphorus-doped ZnO

Lee, Woo-Jin; Joon Goo, Kang; Chang, Kee-Joo, PHYSICAL REVIEW B, v.73, pp.024117 - 024117, 2006-01

11
DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2x4) Surface

Jeon, Seokmin; Kim, Hyungjun; Goddard, William A.; Atwater, Harry A., JOURNAL OF PHYSICAL CHEMISTRY C, v.116, no.33, pp.17604 - 17612, 2012-08

12
Dielectric response functions and Coulomb repulsion parameters in bcc and 9R lithium

Jin, YG; Chang, Kee-Joo, PHYSICAL REVIEW B, v.57, no.23, pp.14684 - 14689, 1998-06

13
Diffusion and thermal stability of hydrogen in ZnO

Bang, Junhyeok; Chang, Kee-Joo, APPLIED PHYSICS LETTERS, v.92, no.13, pp.132109 - 132109, 2008-03

14
Dihydrogen bonding, p-type conductivity, and origin of change in work function of hydrogenated diamond (001) surfaces

Kim, Yong-Hyun; Zhang, SB; Yu, Y; Xu, LF; Gu, CZ, PHYSICAL REVIEW B, v.74, no.7, 2006-08

15
Dopant-Assisted Control of the Crystallite Domain Size in Hollow Ternary Iridium Alloy Octahedral Nanocages toward the Oxygen Evolution Reaction

Kwon, Taehyun; Jun, Minki; Bang, Gi Joo; Yang, Heesu; Joo, Jinwhan; Kim, Taekyung; Kim, Jun; et al, CELL REPORTS PHYSICAL SCIENCE, v.1, no.12, pp.100260, 2020-12

16
Dry Spun 3D Woven Carbon Nanotube Anode Electrode for Li-Ion Batteries

Ryu, Seongwoo; Kim, Yunkyoung; Lee, Hae-Shin; Hong, Soon-Hyung, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.14, no.12, pp.9152 - 9157, 2014-12

17
Effects of the chemical etching of single-walled carbon nanotubes on their lithium storage properties

Eom, Ji-Yong; Kwon, Hyuk-Sang, MATERIALS CHEMISTRY AND PHYSICS, v.126, no.1-2, pp.108 - 113, 2011-03

18
Electrochemical Nature of the Cathode Interface for a Solid-State Lithium-Ion Battery: Interface between LiCoO2 and Garnet-Li7La3Zr2O12

Park, Kyusung; Yu, Byeong-Chul; Jung, Ji-Won; Li, Yutao; Zhou, Weidong; Gao, Hongcai; Son, Samick; et al, CHEMISTRY OF MATERIALS, v.28, no.21, pp.8051 - 8059, 2016-11

19
Electronic properties of several two dimensional halides from ab initio calculations

Barhoumi, Mohamed; Abboud, Ali; Debbichi, Lamjed; Said, Moncef; Bjorkman, Torbjorn; Rocca, Dario; Lebegue, Sobastien, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, v.10, pp.823 - 832, 2019-04

20
External electric field induced hydrogen storage/release on calcium-decorated single-layer and bilayer silicene

Song, Er Hong; Yoo, Sung Ho; Kim, Jae Joon; Lai, Shiau Wu; Jiang, Qing; Cho, Sung-Oh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.16, no.43, pp.23985 - 23992, 2014

21
First principles calculations of cohesive energy of fission-product-segregated grain boundary of UO2

Kim, Jae Joon; Seong, Hyun Woo; Ryu, Ho Jin, JOURNAL OF NUCLEAR MATERIALS, v.566, 2022-08

22
Hierarchical analysis of alloying element effects on gas nitriding rate of Fe alloys: A DFT, microkinetic and kMC study

Kang, Ku; Kwon, Soonho; Lee, Changsoo; Hong, Doosun; Lee, Hyuck Mo, ACTA MATERIALIA, v.174, pp.173 - 180, 2019-08

23
Li adsorption on a Fullerene-Single wall carbon nanotube hybrid system: Density functional theory approach

Koh, Wonsang; Choi, JiIl; Jeong, Euigyung; Lee, Seung Geol; Jang, Seung Soon, CURRENT APPLIED PHYSICS, v.14, no.12, pp.1748 - 1754, 2014-12

24
Li adsorption on a graphene-fullerene nanobud system: density functional theory approach

Koh, Wonsang; Lee, Ji Hye; Lee, Seung Geol; Choi, JiIl; Jang, Seung Soon, RSC ADVANCES, v.5, no.41, pp.32819 - 32825, 2015

25
Mechanistic Investigation of the Catalytic Decomposition of Ammonia (NH3) on an Fe(100) Surface: A DFT Study

Yeo, Sang Chul; Han, Sang Soo; Lee, Hyuck Mo, JOURNAL OF PHYSICAL CHEMISTRY C, v.118, no.10, pp.5309 - 5316, 2014-03

26
Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles

Lim, Jaechang; Kang, Sungwoo; Kim, Jaewook; Kim, Woo Youn; Ryu, Seol, SCIENTIFIC REPORTS, v.7, 2017-11

27
Novel high-kappa dielectrics for next-generation electronic devices screened by automated ab initio calculations

Yim, Kanghoon; Yong, Youn; Lee, Joohee; Lee, Kyuhyun; Nahm, Ho Hyun; Yoo, Jiho; Lee, Chanhee; et al, NPG ASIA MATERIALS, v.7, 2015-06

28
Off-Stoichiometry Induced Few-Nanometer Surface Layer for High-Performance Layered Cathode in Nonaqueous and Aqueous Electrolytes

Lee, Hyeon Jeong; Lee, Ji Hoon; Son, In Hyuk; Han, Sangil; Byeon, Pilgyu; Park, Min-Sik; Chung, Sung-Yoon; et al, ACS APPLIED ENERGY MATERIALS, v.1, no.10, pp.5726 - 5734, 2018-10

29
Orbital ordering and enhanced magnetic frustration of strained BiMnO3 thin films

Yang, Chan-Ho; Lee S.H.; Song C.; Lee K.B.; Jeong Y.H.; Koo T.Y., EUROPHYSICS LETTERS, v.74, no.2, pp.348 - 354, 2006-04

30
p-type doping and compensation in ZnO

Lee, WJ; Kang, J; Chang, Kee-Joo, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.53, pp.196 - 201, 2008-07

31
Polymorphic Phase Control Mechanism of Organic Inorganic Hybrid Perovskite Engineered by Dual-Site Alloying

Jeon, Jiwon; Eom, Taedaehyeong; Lee, Eunyeong; Kim, Sol; Kim, Sanghak; Hong, Ki-Ha; Kim, Hyungjun, JOURNAL OF PHYSICAL CHEMISTRY C, v.121, no.17, pp.9508 - 9515, 2017-05

32
Polymorphism and phase transformations of Li2-xFeSiO4 (0 <= x <= 2) from first principles

Seo, Dong-Hwa; Kim, Hyungsub; Park, Inchul; Hong, Jihyun; Kang, Kisuk, PHYSICAL REVIEW B, v.84, no.22, 2011-12

33
Recent progress in computational discovery of Heusler alloys

Jin, Taewon; Jung, Yousung, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.43, no.4, pp.484 - 491, 2022-04

34
Role of Ordered Ni atoms in Li Layers for Li-rich Layered Cathode Materials

Yang, Moon Young; Kim, Sangryun; Kim, Kyungsu; Cho, Woosuk; Choi, Jang Wook; Nam, Yoon Sung, ADVANCED FUNCTIONAL MATERIALS, v.27, no.35, 2017-09

35
Stability and Segregation of B and P Dopants in Si/SiO2 Core-Shell Nanowires

Kim, Sung-Hyun; Park, Ji-Sang; Chang, Kee-Joo, NANO LETTERS, v.12, no.10, pp.5068 - 5073, 2012-10

36
Study of adsorption and decomposition of H2O on Ge(100)

Jung, SJ; Lee, JY; Hong, S; Kim, Sehun, JOURNAL OF PHYSICAL CHEMISTRY B, v.109, no.51, pp.24445 - 24449, 2005-12

37
Suppressing Charged Cation Antisites via Se Vapor Annealing Enables p-Type Dopability in AgBiSe2-SnSe Thermoelectrics

Jang, Hanhwi; Toriyama, Michael Y.; Abbey, Stanley; Frimpong, Brakowaa; Male, James P.; Snyder, G. Jeffrey; Jung, Yeon Sik; et al, ADVANCED MATERIALS, v.34, no.38, 2022-09

38
The ability of zinc oxide nanostructures for removal of Pb2+, Cu2+, Ag2+ and Cd2+ ions from wastewater: computational perspective

Li, Cunhong; Xu, Yan; Cao, Chunqin; Ma, Li, MOLECULAR PHYSICS, v.121, no.21, 2023-12

39
The electronic and magnetic properties of Mn-doped GaN

Kang, J; Chang, Kee-Joo, PHYSICA B-CONDENSED MATTER, v.376, pp.635 - 638, 2006-04

40
Theoretical study of the microscopic origin of magnetocrystalline anisotropy in Fe16N2 and its alloys: comparison with the other L1(0) alloys

Han, Myung Hoon; Kim, Won June; Lee, Eok Kyun; Kim, Hyungjun; Lebegue, Sebastien; Kozak, John J., JOURNAL OF PHYSICS-CONDENSED MATTER, v.32, no.3, 2020-01

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