RM1

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

Title: Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Author(s): Bryce, Richard A.; Hillier, Ian H.
Source: CURRENT PHARMACEUTICAL DESIGN, 20 (20): 3293-3302 2014
Document Type: Article

2D Chiral Structures in Quinoline Mixed Langmuir Monolayers

Title: 2D Chiral Structures in Quinoline Mixed Langmuir Monolayers
Author(s): Rubia-Paya, Carlos; Giner-Casares, Juan J.; Martin-Romero, Maria T.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (20): 10844-10854 MAY 22 2014
Document Type: Article

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

Title: Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Author(s): Mazack, Michael J. M.; Gao, Jiali
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Theoretical study on the chemical fixation of carbon dioxide with propylene oxide catalyzed by ammonium and guanidinium salts

Title: Theoretical study on the chemical fixation of carbon dioxide with propylene oxide catalyzed by ammonium and guanidinium salts
Author(s): Foltran, Stephanie; Mereau, Raphael; Tassaing, Thierry
Source: CATALYSIS SCIENCE & TECHNOLOGY, 4 (6): 1585-1597 2014
Document Type: Article

New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer

Title: New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Author(s): Viana, Rodrigo da Silva; Lago Falcao, Eduardo Henrrique; Lisboa Dutra, Jose Diogo; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 281 (): 1-7 MAY 1 2014
Document Type: Article

Structural significance of modified nucleosides k(2)C and t(6)A present in the anticodon loop of tRNA(Ile)

Title: Structural significance of modified nucleosides k(2)C and t(6)A present in the anticodon loop of tRNA(Ile)
Author(s): Sambhare, Susmit B.; Kumbhar, Bajarang V.; Kamble, Asmita D.; et al.
Source: RSC ADVANCES, 4 (27): 14176-14188 2014
Document Type: Article

Cytotoxicity and topoisomerase I/II inhibition activity of novel 4-aryl/alkyl-1-(piperidin-4-yl)-carbonylthiosemicarbazides and 4-benzoylthiosemicarbazides

Title: Cytotoxicity and topoisomerase I/II inhibition activity of novel 4-aryl/alkyl-1-(piperidin-4-yl)-carbonylthiosemicarbazides and 4-benzoylthiosemicarbazides
Author(s): Siwek, Agata; Bielawska, Anna; Maciorkowska, Elzbieta; et al.
Source: JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 29 (2): 243-248 APR 2014
Document Type: Article

Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100

Title: Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100
Author(s): Reenu, Vikas
Source: ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, 101 (): 42-50 MAR 2014
Document Type: Article

Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists

Title: Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists
Author(s): Galeazzi, Roberta; Massaccesi, Luca; Piva, Francesco; et al.
Source: JOURNAL OF MOLECULAR MODELING, 20 (3): MAR 2014
Document Type: Article

Structure and electronic properties of azadirachtin

Title: Structure and electronic properties of azadirachtin
Author(s): de Castro, Elton A. S.; de Oliveira, Daniel A. B.; Farias, Sergio A. S.; et al.
Source: JOURNAL OF MOLECULAR MODELING, 20 (2): FEB 2014
Document Type: Article

Semiempirical quantum-chemical methods

Title: Semiempirical quantum-chemical methods
Author(s): Thiel, Walter
Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (2): 145-157 MAR 2014
Document Type: Article

Theoretical estimation of the aqueous pK(a)s of thiols

Title: Theoretical estimation of the aqueous pK(a)s of thiols
Author(s): Hunter, Nora E.; Seybold, Paul G.
Source: MOLECULAR PHYSICS, 112 (3-4): 340-348 FEB 16 2014
Document Type: Article

Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium

Title: Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium
Author(s): Filho, Manoel A. M.; Dutra, Jose Diogo L.; Rocha, Gerd B.; et al.
Source: PLOS ONE, 9 (1): JAN 31 2014
Document Type: Article