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Showing results 1 to 12 of 12

1
Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs

Han, Sang Soo; Kim, Daejin; Jung, Dong Hyun; Cho, Sangyeon; Choi, Seung-Hoon; Jung, Yousung, JOURNAL OF PHYSICAL CHEMISTRY C, v.116, no.38, pp.20254 - 20261, 2012-09

2
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Distasio, Robert A., Jr.; Steele, Ryan P.; Rhee, Young Min; Shao, Yihan; Head-Gordon, Martin, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.28, no.5, pp.839 - 856, 2007-04

3
Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Brumboiu, Iulia Emilia; Rehn, Dirk R.; Dreuw, Andreas; Rhee, Young Min; Norman, Patrick, JOURNAL OF CHEMICAL PHYSICS, v.155, no.4, 2021-07

4
Application of density functional theory based Car-Parrinello simulations to the study of catalytic processes

Raugei, S; Kim, Dongsup; Klein, ML, QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, v.21, no.2, pp.149 - 165, 2002-07

5
Bond character of thiophene on Ge(100): Effects of coverage and temperature

Jeon, SM; Jung, SJ; Kim, HD; Lim, DK; Lee, H; Kim, Sehun, JOURNAL OF PHYSICAL CHEMISTRY B, v.110, no.43, pp.21728 - 21734, 2006-11

6
Efficient prediction of reaction paths through molecular graph and reaction network analysis

Kim, Yeonjoon; Kim, Jin Woo; Kim, Zeehyo; Kim, Woo Youn, CHEMICAL SCIENCE, v.9, no.4, pp.825 - 835, 2018-01

7
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

8
Master Equation Study and Nonequilibrium Chemical Reactions for H + H-2 and He + H-2

Kim, Jae Gang; Kwon, Oh Joon; Park, Chul; Kwon, OJ, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, v.23, no.3, pp.443 - 453, 2009-07

9
Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation

Kang, Jeung Ku; Musgrave CB, JOURNAL OF CHEMICAL PHYSICS, v.115, no.24, pp.11040 - 11051, 2001-12

10
Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations

Lee, Dong-Ki; Lim, Ivan S.; Lee, Yoon Sup; Jeung, Gwang-Hi, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, v.271, no.1-3, pp.22 - 29, 2008-04

11
Theoretical Study on the Reaction of Ti(+) with Acetone and the Role of Intersystem Crossing

Kim, Joonghan; Kim, Tae Kyu; Ihee, Hyotcherl, JOURNAL OF PHYSICAL CHEMISTRY A, v.113, no.42, pp.11382 - 11389, 2009-10

12
Thermodynamics of pi-pi Interactions of Benzene and Phenol in Water

Paik, Dooam; Lee, Hankyul; Kim, Hyungjun; Choi, Jeong-Mo, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v.23, no.17, 2022-09

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