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 1-12 of 112
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+.
Du S, Wang Y, Chen LZ, Shi WJ, Ren FD, Li YX, Wang JL, Cao DL
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages.
Beheshtian J, Bagheri Z, Kamfiroozi M, Ahmadi A
A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation
John A. Parkhill, Thomas Markovich, David G. Tempel, Alan Aspuru-Guzik
A novel approach for the synthesis of superparamagnetic Mn3O4 nanocrystals by ultrasonic bath.
Rohani Bastami T, Entezari MH
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors--the importance of group frontier electron density.
Sarkar A, Middya TR, Jana AD
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties.
Liu X, Zhou P, Shang Z
Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes.
Yang B, Zhang Q, Zhong J, Huang S, Zhang HX
Alchemical prediction of hydration free energies for SAMPL.
Mobley DL, Liu S, Cerutti DS, Swope WC, Rice JE
Amphiphilic adsorption of human islet amyloid polypeptide aggregates to lipid/aqueous interfaces.
Xiao D, Fu L, Liu J, Batista VS, Yan EC
An investigation into the kinetics and mechanism of the removal of cyanobacteria by extract of Ephedra equisetina root.
Rong Yan, Hongli Ji, Yonghong Wu, Philip G Kerr, Yanming Fang, Linzhang Yang
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?
Wang C, Zhang X, Li QS, Xie Y, King RB, Schaefer HF 3rd
Aromatic character of heptafulvene and its complexes with halogen atoms.
Krygowski TM, Oziminski WP, Cyrański MK