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Showing results 38 to 59 of 59

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 View7

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 View7

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 View14

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 View12

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 View17

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 View11

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 View8

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 View15

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 View9

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 View10

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 View10

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 View11

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 View10

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 View8

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

Mazur, Tomasz , Grzybowski, Bartosz A.

Article Issue Date2017-03 View12

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 View9

Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone File

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

Article Issue Date2019-02 View6

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 View8

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 View20

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 View30

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 View10

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 View23

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