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Showing results 5 to 9 of 9

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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