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Showing results 1 to 11 of 11

Blind prediction of host-guest binding affinities: a new SAMPL3 challenge File

Muddana, Hari S. , Varnado, C. Daniel , Bielawski, Christopher W. , Urbach, Adam R. , Isaacs, Lyle , Geballe, Matthew T. , Gilson, Michael K.

Article Issue Date2012-05 View97
Calculation of Melting Temperature Using Nonequilibrium Thermodynamic Integration Methods File

Nguyen, Cao Thang , Ho, Duc Tam , Ho, Viet Hung , Kim, Sung Youb

Article Issue Date2024-03 View199
DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid-Liquid Interfaces File File

Jang, Taehwan , Shin, Seung-Jae , Lim, Hyung-Kyu , Goddard III, William A. , Kim, Hyungjun

Article Issue Date2025-04 View8
Electric double layer structure in concentrated aqueous solution File File

Kim, Minho M. , Kim, Dong Hyun , Cho, Junsic , Shin, Seung-Jae , Choi, Chang Hyuck , Kim, Hyungjun

Article Issue Date2026-03 View26
Evaluation of bridge-function diagrams via mayer-sampling Monte Carlo simulation File

Kwak, Sang Kyu , Kofke, DA

Article Issue Date2005-03 View143
Excited-state tautomerization dynamics of 7-hydroxyquinoline in beta-cyclodextrin File

Park, HJ , Kwon, Oh Hoon , Ah, CS , Jang, DJ

Article Issue Date2005-03 View150
Guest exchange dynamics and structural evolution in C3H8 hydrates upon CO2 injection: Implications for CO2 storage via guest replacement File

Lee, Jonghyuk , Yun, Soyeong , Park, Minseo , Ryu, Jimin , Mok, Junghoon , Seo, Yongwon

Article Issue Date2025-10 View36
Local nonequilibrium thermodynamics of polymer collapse dynamics File

Park, Yunjae , Jinwoo, Lee , Song, Kyungwoo , Hong, Janghee , Chang, Rakwoo

Article Issue Date2025-09 View490
Rational design of metal-ligands for the conversion of CH(4)and CO(2)to acetates: role of acids and Lewis acids File

Bhaskararao, Bangaru , Kim, Dong Yeon , Madridejos, Jenica Marie L. , Park, Cheol-Min , Kim, Kwang S.

Article Issue Date2020-08 View198
Reaction Mechanism for Hydrogen Production via Methane Pyrolysis on a Dynamic Liquid Ga-Fe-Ni Catalyst File

Zafari, Mohammad , Ram, Babu , Anand, Rohit , Kim, Yongchul , Lee, Geunsik

Article Issue Date2025-09 View45
Thermodynamic Control of Amorphous Precursor Phases for Calcium Carbonate via Additive Ions File

Jung, Gwan Yeong , Shin, Eunhye , Park, Ju Hyun , Choi, Byoung-Young , Lee, Seung-Woo , Kwak, Sang Kyu

Article Issue Date2019-09 View173
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