Browse by Subject QUANTUM-CHEMISTRY

Showing results 1 to 10 of 10

1
Comparing the Electronic Structure of Iron, Cobalt, and Nickel Compounds That Feature a Phosphine-Substituted Bis(imino)pyridine Chelate

Mena, Matthew R.; Kim, Jun-Hyeong; So, Sangho; Ben-Daat, Hagit; Porter, Tyler M.; Ghosh, Chandrani; Sharma, Anuja; et al, INORGANIC CHEMISTRY, v.61, no.17, pp.6438 - 6450, 2022-05

2
Diagnostics in computational organic chemistry

Fisher, Grant, FOUNDATIONS OF CHEMISTRY, v.18, no.3, pp.241 - 262, 2016-10

3
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

4
Feasibility of Activation Energy Prediction of Gas-Phase Reactions by Machine Learning

Choi, Sunghwan; Kim, Yeonjoon; Kim, Jin Woo; Kim, Zeehyo; Kim, Woo Youn, CHEMISTRY-A EUROPEAN JOURNAL, v.24, no.47, pp.12354 - 12358, 2018-08

5
High-efficiency and high-power rechargeable lithium-sulfur dioxide batteries exploiting conventional carbonate-based electrolytes

Park, Hyeokjun; Lim, Hee-Dae; Lim, Hyung Kyu; Seong, Won Mo; Moon, Sehwan; Ko, Youngmin; Lee, Byungju; et al, NATURE COMMUNICATIONS, v.8, 2017-05

6
Maximizing Property Tuning of Phosphorus Corrole Photocatalysts through a Trifluoromethylation Approach

Zhan, Xuan; Teplitzky, Peter; Diskin-Posner, Yael; Sundararajan, Mahesh; Ullah, Zakir; Chen, Qiu-Cheng; Shimon, Linda J. W.; et al, INORGANIC CHEMISTRY, v.58, no.9, pp.6184 - 6198, 2019-05

7
On the theory of organic catalysis on water

Jung, Yousung; Marcus, RA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.129, no.17, pp.5492 - 5502, 2007-05

8
Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

Casanova, David; Rhee, Young Min; Head-Gordon, Martin, JOURNAL OF CHEMICAL PHYSICS, v.128, no.16, 2008-04

9
Regioselective Oxidation of C-H Bonds in Unactivated Alkanes by a Vanadium Superoxo Catalyst Bound to a Supramolecular Host

Sundararajan, Mahesh; Park, Bohyun; Baik, Mu-Hyun, INORGANIC CHEMISTRY, v.58, no.23, pp.16250 - 16255, 2019-12

10
Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au-2, TlH and Tl-2

Lee, HS; Han, YK; Kim, MC; Bae, CB; Lee, Yoon Sup, CHEMICAL PHYSICS LETTERS, v.293, no.1-2, pp.97 - 102, 1998-08

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