Browse by Subject GAUSSIAN-TYPE BASIS

Showing results 1 to 9 of 9

1
Activation of the Basal Plane in Two Dimensional Transition Metal Chalcogenide Nanostructures

Han, Jae Hyo; Kim, Hong Ki; Baek, Bongkwan; Han, Jeonghee; Ahn, Hyun S.; Baik, Mu-Hyun; Cheon, Jinwoo, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.140, no.42, pp.13663 - 13671, 2018-10

2
An unexpected one-pot synthesis of 7-isopropyl-3,3-dimethyl-10 H-spiro(indoline-2,9 -phenanthren)-10 -one

Li, Lidong; Gomes, Clara S. B.; Gomes, Pedro T.; Veiros, Luis F.; Kim, Sang Youl, ARKIVOC, pp.95 - 111, 2009

3
Conformational and functional changes of the native neuropeptide somatostatin occur in the presence of copper and amyloid-beta

Han, Jiyeon; Yoon, Jiwon; Shin, Jeongcheol; Nam, Eunju; Qian, Tongrui; Li, Yulong; Park, Kiyoung; et al, NATURE CHEMISTRY, v.14, no.9, pp.1021 - 1030, 2022-09

4
Controlled Regulation of the Nitrile Activation of a Peroxocobalt(III) Complex with Redox-Inactive Lewis Acidic Metals

Kim, Kyungmin; Cho, Dasol; Noh, Hyeonju; Ohta, Takehiro; Baik, Mu-Hyun; Cho, Jaeheung, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.143, no.30, pp.11382 - 11392, 2021-08

5
Ligand Effects on the Linear Response Hubbard U: The Case of Transition Metal Phthalocyanines

Brumboiu, Iulia Emilia; Haldar, Soumyajyoti; Luder, Johann; Eriksson, E.; Herper, Heike C.; Brena, Barbara; Sanyal, Biplab, JOURNAL OF PHYSICAL CHEMISTRY A, v.123, no.14, pp.3214 - 3222, 2019-04

6
Modeling nuclear resonance vibrational spectroscopic data of binuclear nonheme iron enzymes using density functional theory

Park, Kiyoung; Solomon, Edward I., CANADIAN JOURNAL OF CHEMISTRY, v.92, no.10, pp.975 - 978, 2014-10

7
Potential energy interpolation with target-customized weighting coordinates: application to excited-state dynamics of photoactive yellow protein chromophore in water

Kim, Seung Soo; Rhee, Young Min, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.26, no.11, pp.9021 - 9036, 2024-03

8
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite

Pascal, Tod A.; Karasawa, Naoki; Goddard, William A., III, JOURNAL OF CHEMICAL PHYSICS, v.133, no.13, 2010-10

9
Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au(111) surfaces from molecular dynamics simulations validated with experiment

Jang, SS; Jang, YH; Kim, Yong-Hoon; Goddard, WA; Flood, AH; Laursen, BW; Tseng, HR; et al, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.127, no.5, pp.1563 - 1575, 2005-02

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