Narrow search
Showing 1 - 10 of 310
Cover Image
Nanoscience and advancing computational methods in chemistry : research progress
Castro, Eduardo Alberto (contributor);  … - 2012
"This book provides innovative chapters covering the growth of educational, scientific, and industrial research activities among chemical engineers and provides a medium for mutual communication between international academia and the industry"--Provided by publisher.
Persistent link: https://www.econbiz.de/10011727409
Cover Image
Raman active modes in carbon peapods
Chadli, H.; Rahmani, A.; Sbai, K.; Sauvajol, J.L. - In: Physica A: Statistical Mechanics and its Applications 358 (2005) 1, pp. 226-236
The nonresonant Raman spectra of infinite peapod were calculated in the framework of bond-polarization theory by using either direct diagonalisation of dynamical matrix or the spectral moments method. The effect of C60-tube interaction on the mode frequencies both of the peas and the pod has...
Persistent link: https://www.econbiz.de/10010872535
Cover Image
Application of the Englert–Schwinger model to the equation of state and the fullerene molecule
Sai Venkata Ramana, A.; Menon, S.V.G. - In: Physica A: Statistical Mechanics and its Applications 390 (2011) 9, pp. 1575-1584
equilibrium radius of fullerene molecule using March’s approach [N. H. March, Proc. Camb. Philos. Soc. 48, 665 (1952)]. In each … calculations. In the fullerene case, we have obtained the cohesive energy using the models assuming the radius obtained from … accurate calculations of the fullerene molecule. We have also obtained the equilibrium radius predicted by each model. The …
Persistent link: https://www.econbiz.de/10010589425
Cover Image
Molecular Spaces Quantum Quantitative Structure-Properties Relations (QQSPR): A Quantum Mechanical Comprehensive Theoretical Framework
Carbó-Dorca, Ramon; González, Silvia - In: International Journal of Quantitative … 1 (2016) 2, pp. 1-22
Quantum QSPR can be described as a set of procedures, which can be obtained from molecular space structure, where …
Persistent link: https://www.econbiz.de/10012047191
Cover Image
QSPR-Modeling for the Second Virial Cross-Coefficients of Binary Organic Mixtures
Mokshyna, Elena; Polishchuk, Pavel; Nedostup, Vadim; … - In: International Journal of Quantitative … 1 (2016) 2, pp. 72-84
QSPR models for analysis and prediction of the second virial cross-coefficient. Novel descriptors to describe pair …
Persistent link: https://www.econbiz.de/10012047194
Cover Image
Multilayered Variable Selection in QSPR: A Case Study of Modeling Melting Point of Bromide Ionic Liquids
Das, Souvik; Ojha, Probir K; Roy, Kunal - In: International Journal of Quantitative … 2 (2017) 1, pp. 106-124
characteristics. In the present study, the authors have developed predictive quantitative structure-property relationship (QSPR … predictive models. A multilayered variable selection strategy has been adopted for development of final QSPR models. The models …
Persistent link: https://www.econbiz.de/10012047203
Cover Image
QSPR Models of β-dihydroagarofuran Derivatives: Exploring Lead Compounds for Pesticides
Ferreira da Cunha, Elaine Fontes; Silva, Daniela Rodrigues - In: International Journal of Quantitative … 2 (2017) 2, pp. 1-15
the Celastraceae family. Thus, a QSPR study was conducted for ß-dihidroagarofuran derivatives with pesticide properties in …
Persistent link: https://www.econbiz.de/10012047204
Cover Image
Short-term consistency testing vs. long-term behavior
Ebert, W.L.; Bakel, A.J.; Wolf, S.F.; Strachan, D.M. - 2009
The authors conducted Product Consistency Tests (PCTs) with a surrogate low-activity waste (LAW) glass to (1) evaluate the possible use of various test conditions in a specification test for LAW waste forms, (2) measure the reproducibility of the test at low temperatures, and (3) determine if...
Persistent link: https://www.econbiz.de/10009435608
Cover Image
Influence of fuel oxygen content on diesel engine exhaust emissions
Sendzikiene, E.; Makareviciene, V.; Janulis, P. - In: Renewable Energy 31 (2006) 15, pp. 2505-2512
ethanol; to determine the dependence of solubility upon temperature and finally to evaluate emissions of exhaust gases of …
Persistent link: https://www.econbiz.de/10010804056
Cover Image
Hydrate Formation/Dissociation in (Natural Gas + Water + Diesel Oil) Emulsion Systems
Xiang, Chang-Sheng; Peng, Bao-Zi; Liu, Huang; Sun, Chang-Yu - In: Energies 6 (2013) 2, pp. 1009-1022
also examined. The experimental results showed that the solubility of natural gas in emulsion systems increases almost …
Persistent link: https://www.econbiz.de/10010676056