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Showing results 1 to 7 of 7

1
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

2
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

3
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

4
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

5
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

6
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

7
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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