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Machine Learning for Predicting the Band Gaps of ABX(3) Perovskites from Elemental Properties File

Gladkikh, Vladislav , Kim, Dong Yeon , Hajibabaei, Amir , Jana, Atanu , Myung, Chang Woo , Kim, Kwang S.

Article Issue Date2020-04 View2

Mechanism of adhesion of the diglycidyl ether of bisphenol A (DGEBA) to the Fe(100) surface File

Lee, Ji Hye , Kang, Sung Gu , Choe, Youngson , Lee, Seung Geol

Article Issue Date2016-04 View20

Mechanistic Insights into the C-H Bond Activation of Hydrocarbons by Chromium(IV) Oxo and Chromium(III) Superoxo Complexes File

Cho, Kyung-Bin , Kang, Hyeona , Woo, Jaeyoung , Park, Young Jun , Seo, Mi Sook , Cho, Jaeheung , Nam, Wonwoo

Article Issue Date2014-01 View3

Metal-Free Catalysts for Oxygen Reduction Reaction File

Dai, Liming , Xue, Yuhua , Qu, Liangti , Choi, Hyun-Jung , Baek, Jong-Beom

Article Issue Date2015-06 View7

Microscopic nature of mobile fluoride anions on sp2 carbon surfaces File

Shin, Dongbin , Jung, Hyun , Han, Sang Soo , Choi, Cheol Ho , Lee, Hosik , Park, Noejung

Article Issue Date2013-05 View8

Molecular Tethering or Aggregation: Is the Existence of Charge-Transfer Bands Indicative of the Formation of Blue-Box/Tetrathiafulvalene Inclusion Complexes? File

Tejerina, Baudilio , Gothard, Chris M. , Grzybowski, Bartosz A.

Article Issue Date2012-04 View5

Molecularly Engineered Carbon Platform To Anchor Edge-Hosted Single-Atomic M-N/C (M = Fe, Co, Ni, Cu) Electrocatalysts of Outstanding Durability File

Noh, Woo Yeong , Mun, Jinhong , Lee, Yeongdae , Kim, Eun Mi , Kim, Young Kyeong , Kim, Kwang Young , Jeong, Hu Young , Lee, Jong Hoon , Song, Hyun-Kon , Lee, Geunsik , et al

Article Issue Date2022-06 View12

Oxygen Diode Formed in Nickelate Heterostructures by Chemical Potential Mismatch File

Guo, Er-Jia , Liu, Yaohua , Sohn, Changhee , Desautels, Ryan D. , Herklotz, Andreas , Liao, Zhaoliang , Nichols, John , Freeland, John W. , Fitzsimmons, Michael R. , Lee, Ho Nyung

Article Issue Date2018-04 View5

Oxygen Reduction Reaction Mechanisms on Al-Doped X-Graphene (X = N, P, and S) Catalysts in Acidic Medium: A Comparative DFT Study File

Bhatt, Mahesh Datt , Lee, Geunsik , Lee, Jae Sung

Article Issue Date2016-11 View1

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids File

Kim, Jeongnim , Baczewski, Andrew T. , Beaudet, Todd D. , Benali, Anouar , Bennett, M. Chandler , Berrill, Mark A. , Blunt, Nick S. , Josue, Edgar , Borda, Landinez , Casula, Michele , et al

Article Issue Date2018-05 View6

Rapid and Accurate Prediction of pK(a) Values of C-H Acids Using Graph Convolutional Neural Networks File

Roszak, Rafal , Beker, Wiktor , Molga, Karol , Grzybowski, Bartosz A.

Article Issue Date2019-10 View4

Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization File

Han, Daeho , Ha, Jong-Kwon , Min, Seung Kyu

Article Issue Date2023-04 View12

Recent advances in the electrolytes for interfacial stability of high-voltage cathodes in lithium-ion batteries File

Choi, Nam-Soon , Han, Jung-Gu , Ha, Se-Young , Park, Inbok , Back, Chang-Keun

Article Issue Date2015-01 View4

Recent theoretical progress in the development of photoanode materials for solar water splitting photoelectrochemicall cells File

Bhatt, Mahesh Datt , Lee, Jae Sung

Article Issue Date2015-05 View3

Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering File

Kim, Bumseop , Kim, Jeongwoo , Shin, Dongbin , Choi, Min , Lee, Jun Hee , Park, Noejung

Article Issue Date2020-01 View8

Rhodamine-azobenzene based single molecular probe for multiple ions sensing: Cu 2+ , Al 3+ , Cr 3+ and its imaging in human lymphocyte cells File

Mabhai, Subhabrata , Dolai, Malay , Dey, Surya , Dhara, Anamika , Choudhury, Sujata Maiti , Das, Bhriguram , Dey, Satyajit , Jana, Atanu

Article Issue Date2019-08 View6

Simultaneously Controllable Doping Sites and the Activity of a W-N Codoped TiO2 Photocatalyst File

Choi, Heechae , Shin, Dongbin , Yeo, Byung Chul , Song, Taeseup , Han, Sang Soo , Park, Noejung , Kim, Seungchul

Article Issue Date2016-05 View5

Skeletal octahedral nanoframe with cartesian coordinates via geometrically precise nanoscale phase segregation in a Pt@Ni core-shell nanocrystal File

Oh, Aram , Baik, Hionsuck , Choi, Dong Shin , Cheon, Jae Yeong , Kim, Byeongyoon , Kim, Heejin , Kwon, Seong Jung , Joo, Sang Hoon , Jung, Yousung , Lee, Kwangyeol

Article Issue Date2015-03 View5

Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes File

Costa, Ramon , Valero, Rosendo , Maneru, Daniel Reta , Moreira, Iberio de P.R. , Illas, Francesc

Article Issue Date2015-03 View6

Structure and spectral features of H+(H2O)(7): Eigen versus Zundel forms File

Shin, Ilgyou , Park, Mina , Min, Seung Kyu , Lee, Eun Cheol , Suh, Seung Bum , Kim, Kwang S.

Article Issue Date2006-12 View5

The exact forces on classical nuclei in non-adiabatic charge transfer File

Agostini, Federica , Abedi, Ali , Suzuki, Yasumitsu , Min, Seung Kyu , Maitra, Neepa T. , Gross, E. K. U.

Article Issue Date2015-02 View5

Theoretical basis for the stabilization of charges by radicals on electrified polymers File File

Mazur, Tomasz , Grzybowski, Bartosz A.

Article Issue Date2017-03 View6

Theoretical Investigation of the Active Sites in N-Doped Graphene Bilayer for the Oxygen Reduction Reaction in Alkaline Media in PEMFCs File

Pham, Nguyet N. T. , Kim, Kwang Ho , Han, Byungchan , Lee, Seung Geol

Article Issue Date2022-04 View6

Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone File

Filatov, Michael , Min, Seung Kyu , Choi, Cheol Ho

Article Issue Date2019-02 View5

Toward enhanced CO2 adsorption on bimodal calcium-based materials with porous truncated architectures File File

Kwon, Soonchul , Kwon, Hyuk Jae , Choi, Ji Il , Lee, Hyun Chul , Russell, Armistead G. , Lee, Seung Geol , Kim, Taeyoon , Jang, Seung Soon

Article Issue Date2020-03 View6

Transition metal single atom embedded GaN monolayer surface for efficient and selective CO2 electroreduction File

Umer, Muhammad , Umer, Sohaib , Anand, Rohit , Mun, Jinhong , Zafari, Mohammad , Lee, Geunsik , Kim, Kwang S.

Article Issue Date2022-11 View15

Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies File

Leung, Kevin , Qi, Yue , Zavadil, Kevin R. , Jung, Yoon Seok , Dillon, Anne C. , Cavanagh, Andrew S. , Lee, Se-Hee , George, Steven M.

Article Issue Date2011-09 View5

Using the GVB: Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs File

Filatov, Michael , Martinez, Todd J. , Kim, Kwang S.

Article Issue Date2016-08 View5

Why Is MP2-Water "Cooler" and "Denser" than DFT-Water? File

Willow, Soohaeng Yoo , Zeng, Xiao Cheng , Xantheas, Sotiris S. , Kim, Kwang S. , Hirata, So

Article Issue Date2016-02 View5

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