Quantum Thermodynamics
8 papers for year 2012 from PubMed
Showing 1-8 of 8
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages.
Beheshtian J, Bagheri Z, Kamfiroozi M, Ahmadi A
2012
PubMed
Journal of molecular modeling
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?
Wang C, Zhang X, Li QS, Xie Y, King RB, Schaefer HF 3rd
2012
PubMed
Journal of molecular modeling
Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.1(3, 11).1 (5, 9)] pentadecane.
Zhang JY, Du HC, Wang F, Gong XD, Ying SJ
2012
PubMed
Journal of molecular modeling
Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations.
Kalamse V, Wadnerkar N, Chaudhari A
2012
PubMed
Journal of molecular modeling
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Beckstein O, Iorga BI
2012
PubMed
Journal of computer-aided molecular design
Preparation and biological effect of nucleotide-capped CdSe/ZnS quantum dots on Tetrahymena thermophila.
Xiao Q, Qiu T, Huang S, Liu Y, He Z
2012
PubMed
Biological trace element research
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
Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule.
Zhang C, Kang B, Cao X, Xiang B
2012
PubMed
Journal of molecular modeling