Quantum Chemistry
9,538 papers
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 8257-8268 of 9,538
Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites.
Szeląg M, Mikulski D, Molski M
2012
PubMed
Journal of molecular modeling
Rate constants and branching ratios for the reaction of CH radicals with NH3: a combined experimental and theoretical study.
Blitz MA, Talbi D, Seakins PW, Smith IW
2012
PubMed
The journal of physical chemistry. A
Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study.
Abdel Halim WS, Abdullah N, Abdel-Aal S, Shalabi AS
2012
PubMed
Journal of molecular modeling
Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction.
Chen Y, Gao B, Zhao JX, Cai QH, Fu HG
2012
PubMed
Journal of molecular modeling
Spin in Density-Functional Theory
Christoph R. Jacob, Markus Reiher
2012
arXiv
arXiv preprint
Split Kinetic Energy Method for Quantum Systems with Competing Potentials
H. Mineo, Sheng D. Chao
2012
arXiv
arXiv preprint
Strain tuning of individual atomic tunneling systems detected by a superconducting qubit.
Grabovskij GJ, Peichl T, Lisenfeld J, Weiss G, Ustinov AV.
2012
Europe PMC
Science
Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide (BTO) derivatives with an S, S=O, O, SiH2, or BH2 bridge: semi-empirical and DFT study.
Banjo S, Ayobami OO, Ajibade AI
2012
PubMed
Journal of molecular modeling
Structural insights into human GPCR protein OA1: a computational perspective.
Ghosh A, Sonavane U, Andhirka SK, Aradhyam GK, Joshi R
2012
PubMed
Journal of molecular modeling
Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations.
Tokarský J, Capková P, Burda JV
2012
PubMed
Journal of molecular modeling
Studies on molecular structure and tautomerism of a vitamin B6 analog with density functional theory.
Sahoo SK, Sharma D, Bera RK
2012
PubMed
Journal of molecular modeling
Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation.
Wei L, She Y, Yu Y, Yao X, Zhang S
2012
PubMed
Journal of molecular modeling