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 8197-8208 of 9,538
Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach.
Khan MS, Wate PS, Krupadam RJ
2012
PubMed
Journal of molecular modeling
Comment on: "Comparative vibrational analysis of 1,2-dinitrobenzene and 1-fluoro-3-nitrobenzene" by S Ramalingam, S. Periandy et al. [Spectrochim. Acta A 84 (2011) 86-98].
Tomkinson J
2012
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Computational investigation of a new ion-pair receptor for calix[4]pyrrole.
Xia Y, Wang X, Zhang Y, Luo B, Liu Y
2012
PubMed
Journal of molecular modeling
Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study.
Lobayan RM, Pérez Schmit MC, Jubert AH, Vitale A
2012
PubMed
Journal of molecular modeling
Correlation between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanowires
M. J. Lagos, P. A. S. Autreto, D. S. Galvao, D. Ugarte
2012
arXiv
arXiv preprint
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
Density functional theory study on the interaction between keto-9H guanine and aspartic acid.
Harris PT, Hill GA
2012
PubMed
Journal of molecular modeling
Design of magnetic coordination complexes for quantum computing.
Aromí G, Aguilà D, Gamez P, Luis F, Roubeau O.
2012
Europe PMC
Chem Soc Rev
DFT energy optimization of a large carbohydrate: cyclomaltohexaicosaose (CA-26).
Schnupf U, Momany FA
2012
PubMed
The journal of physical chemistry. B
DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials.
Georgieva I, Danchova N, Gutzov S, Trendafilova N
2012
PubMed
Journal of molecular modeling
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes.
Chełmecka E, Pasterny K, Kupka T, Stobiński L
2012
PubMed
Journal of molecular modeling
Diffuse Optical Monitoring of the Neoadjuvant Breast Cancer Therapy.
Choe R, Durduran T
2012
PubMed
IEEE journal of selected topics in quantum electronics : a publication of the IEEE Lasers and Electro-optics Society