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Showing results 1 to 8 of 8

1
Advances in methods and algorithms in a modern quantum chemistry program package

Shao, Y; Molnar, LF; Jung, Yousung; Kussmann, J; Ochsenfeld, C; Brown, ST; Gilbert, ATB; et al, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.27, pp.3172 - 3191, 2006

2
Analytic continuation of the dynamic response function using an N-point Pade approximant

Lee, KH; Chang, Kee-Joo, PHYSICAL REVIEW B, v.54, no.12, pp.8285 - 8288, 1996-09

3
Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling

Shim, J; Lee, Eok Kyun; Lee, YJ; Nieminen, RM, PHYSICAL REVIEW B, v.71, no.24, 2005-06

4
Effect of choosing coordinate systems on computationally predicting nonradiative transition rates of flexible thermally activated delayed fluorescence molecules

Min, Byeong Ki; Kim, Donggeon; Kim, Dongwook; Rhee, Young Min, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.44, no.12, pp.989 - 1003, 2023-12

5
High Hydrogen Capacity and Reversibility of K-Decorated Silicon Materials

Park, Min Hee; Ryu, Seol; Han, Young-Kyu; Lee, Yoon Sup, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.33, no.5, pp.1719 - 1721, 2012-05

6
Property database for single-element doping in ZnO obtained by automated first-principles calculations

Yim, Kanghoon; Lee, Joohee; Lee, Dongheon; Lee, Miso; Cho, Eunae; Lee, Hyo Sug; Nahm, Ho-Hyun; et al, SCIENTIFIC REPORTS, v.7, 2017-01

7
The dynamics of Br(P-2(j)) formation in the photodissociation of vinyl and perfluorovinyl bromides

Lee, KS; Lee, KW; Kim, TK; Ryoo, Ryong; Jung, Kyung Hoon, JOURNAL OF CHEMICAL PHYSICS, v.122, no.3, pp.233 - 234, 2005-01

8
The Electronic Structure of [Mn(V)=O]: What is the Connection between Oxyl Radical Character, Physical Oxidation State, and Reactivity?

Ashley, Daniel Charles; Baik, Mu-Hyun, ACS CATALYSIS, v.6, no.10, pp.7202 - 7216, 2016-10

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