Quantum Chemistry
112 papers for year 2012
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 85-96 of 112
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
Substituent effects on the structure-property relationship of unsymmetrical methyloxy and methoxycarbonyl phthalocyanines: DFT and TDDFT theoretical studies.
Zhang L, Qi D, Zhao L, Bian Y, Li W
2012
PubMed
Journal of molecular graphics & modelling
Synthesis of manganese oxide nanocrystal by ultrasonic bath: effect of external magnetic field.
Bastami TR, Entezari MH
2012
PubMed
Ultrasonics sonochemistry
Synthesis, X-ray crystal structure and optical properties of novel 2-aryl-3-ethoxycarbonyl-4-phenylpyrido[1,2-a]benzimidazoles.
Chen X, Yang H, Ge Y, Feng L, Jia J, Wang J
2012
PubMed
Luminescence : the journal of biological and chemical luminescence
Temperature influence on silver nanoparticles inhibitory effect on photosystem II photochemistry in two green algae, Chlorella vulgaris and Dunaliella tertiolecta.
Oukarroum A, Polchtchikov S, Perreault F, Popovic R
2012
PubMed
Environmental science and pollution research international
The Bravyi-Kitaev transformation for quantum computation of electronic structure.
Seeley JT, Richard MJ, Love PJ.
2012
Europe PMC
J Chem Phys
The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study.
Beheshtian J, Soleymanabadi H, Kamfiroozi M, Ahmadi A
2012
PubMed
Journal of molecular modeling