Search results for "n-alkanes"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
76	Chin-yah Yeh	Isomer Enumeration of Alkanes, Labeled Alkanes, and Monosubstituted Alkanes.	J. Chem. Inf. Comput. Sci.	1995	DBLP DOI BibTeX RDF
65	Ningning Sun, Hongqi Wang, Jingqi Liu, Yongqiang Qi	Study of Petroleum Hydrocarbons under Chemical-Biological Degradation in Contaminated Soils.	ESIAT (1)	2009	DBLP DOI BibTeX RDF	total petroleum hydrocarbons, n-alkanes, iso-alkanes, microorganism, benzene degradation
55	Rajeswar R. Gattupalli, Angelo Lucia	Molecular conformation of n -alkanes using terrain/funneling methods.	J. Glob. Optim.	2009	DBLP DOI BibTeX RDF	Multi-scale global optimization, Terrain methods, Funneling methods, n-alkane molecular conformation, Fuel oils
30	Alessio Micheli, Antonio S. Sestito	A New Neural Network Model for Contextual Processing of Graphs.	WIRN/NAIS	2005	DBLP DOI BibTeX RDF
25	Yu Zhang, Jinhui Yu, Hongwei Song, Minghui Yang	Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH3/H/O Radicals.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
25	Guillaume Leseigneur, Jean-Jacques Filippi, Nicolas Baldovini, Uwe J. Meierhenrich	Absolute Configuration of Aliphatic Hydrocarbon Enantiomers Identified by Gas Chromatography: Theorized Application for Isoprenoid Alkanes and the Search of Molecular Biosignatures on Mars.	Symmetry	2022	DBLP DOI BibTeX RDF
25	Yan Xiang, Yu-Hang Tang, Zheng Gong, Hongyi Liu, Liang Wu, Guang Lin, Huai Sun	Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation.	CoRR	2022	DBLP DOI BibTeX RDF
25	Karol A. Stasiewicz, Iwona Jakubowska, Joanna E. Mos, Pawel Marc, Jan Paczesny, Rafal Zbonikowski, Leszek R. Jaroszewicz	Optical Properties of a Tapered Optical Fiber Coated with Alkanes Doped with Fe3O4 Nanoparticles.	Sensors	2022	DBLP DOI BibTeX RDF
25	Éderson Sales Moreira Pinto, Bruno César Feltes, Conrado Pedebos, Márcio Dorn	Modifying the catalytic preference of alpha-amylase toward n-alkanes for bioremediation purposes using in silico strategies.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
25	Junhui Lu, Huimin Zhang, Jinhui Yu, Dezun Shan, Ji Qi, Jiawen Chen, Hongwei Song, Minghui Yang	Predicting Rate Constants of Hydroxyl Radical Reactions with Alkanes Using Machine Learning.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
25	Tyler R. Josephson, Paul J. Dauenhauer, Michael Tsapatsis, J. Ilja Siepmann	Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations.	J. Comput. Sci.	2021	DBLP DOI BibTeX RDF
25	Junhui Lu, Jinhui Yu, Hongwei Song, Minghui Yang	Machine learning of the rate constants for the reaction between alkanes and hydrogen/oxygen atom.	Commun. Inf. Syst.	2019	DBLP DOI BibTeX RDF
25	Amin Daryasafar, Navid Daryasafar, Mohammad Madani, Mahdi Kalantari Meybodi, Mohammad Joukar	Connectionist approaches for solubility prediction of n-alkanes in supercritical carbon dioxide.	Neural Comput. Appl.	2018	DBLP DOI BibTeX RDF
25	Zheng Gong, Yanze Wu, Liang Wu, Huai Sun	Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning.	J. Chem. Inf. Model.	2018	DBLP DOI BibTeX RDF
25	Miguel Jorge	Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynes.	J. Comput. Chem.	2017	DBLP DOI BibTeX RDF
25	Blazej Ratajczak, Malgorzata Sliwinska-Bartkowiak, Tomasz Koziol, Benoit Coasne, Keith E. Gubbins	An apparent critical point in binary mixtures of nitrotoluene with alkanes: Experimental and simulation study.	J. Comput. Methods Sci. Eng.	2010	DBLP DOI BibTeX RDF
25	Rajeswar R. Gattupalli, Angelo Lucia	Multi-scale global optimization of all-atom molecular models of n-alkanes.	Comput. Chem. Eng.	2009	DBLP DOI BibTeX RDF
25	Aimee Gotway Bailey, C. P. Lowe	MILCH SHAKE: An efficient method for constraint dynamics applied to alkanes.	J. Comput. Chem.	2009	DBLP DOI BibTeX RDF
25	Robert S. Paton, Jonathan M. Goodman	Exploration of the Accessible Chemical Space of Acyclic Alkanes.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
25	Kailiang Yin, Qing Xia, Duanjun Xu, Yajing Ye, Chenglung Chen	Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolysis reactions.	Comput. Chem. Eng.	2006	DBLP DOI BibTeX RDF
25	Jorge Gálvez	Prediction of Molecular Volume and Surface of Alkanes by Molecular Topology.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
25	Yiping Du, Yizeng Liang	Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit.	Comput. Biol. Chem.	2003	DBLP DOI BibTeX RDF
25	Jacco Van de Streek, Paul Verwer, Piet Bennema, Elias Vlieg	On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.	J. Comput. Chem.	2002	DBLP DOI BibTeX RDF
25	Mohamed Nohair, Driss Zakarya, A. Berrada	Autocorrelation Method Adapted To Generate New Atomic Environments: Application for the Prediction of 13-C Chemical Shifts of Alkanes.	J. Chem. Inf. Comput. Sci.	2002	DBLP DOI BibTeX RDF
25	Chenzhong Cao, Hua Yuan	On Molecular Polarizability, 4. Evaluation of the Ionization Potential for Alkanes and Alkenes with Polarizability.	J. Chem. Inf. Comput. Sci.	2002	DBLP DOI BibTeX RDF
25	Biye Ren	Application of Novel Atom-type AI Topological Indices to QSPR Studies of Alkanes.	Comput. Chem.	2002	DBLP DOI BibTeX RDF
25	Xiaojun Yao, Xiaoyun Zhang, Ruisheng Zhang, Mancang Liu, Zhide Hu, Bo Tao Fan	Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks.	Comput. Chem.	2001	DBLP DOI BibTeX RDF
25	Shushen Liu, Shaoxi Cai, Chenzhong Cao, Zhiliang Li	Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes.	J. Chem. Inf. Comput. Sci.	2000	DBLP DOI BibTeX RDF
25	Harry P. Schultz, Tor P. Schultz	Topological Organic Chemistry. 12. Whole-Molecule Schultz Topological Indices of Alkanes.	J. Chem. Inf. Comput. Sci.	2000	DBLP DOI BibTeX RDF
25	Ernesto Estrada	A Computer-based Approach to Describe the 13C NMR Chemical Shifts of Alkanes by the Generalized Spectral Moments of Iterated Line Graphs.	Comput. Chem.	2000	DBLP DOI BibTeX RDF
25	Isidoro García-Cruz, M. E. Ruiz-Santoyo, J. Raúl Alvarez-Idaboy, Annik Vivier Bunge	Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes.	J. Comput. Chem.	1999	DBLP DOI BibTeX RDF
25	Shushen Liu, Hailing Liu, Zhining Xia, Chenzhong Cao, Zhiliang Li	Molecular Distance-Edge Vector (): An Extension from Alkanes to Alcohols.	J. Chem. Inf. Comput. Sci.	1999	DBLP DOI BibTeX RDF
25	Haruo Hosoya, Machiko Gotoh, Miyuki Murakami, Shigeko Ikeda	Topological Index and Thermodynamic Properties, 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with the Topology of Graphs?	J. Chem. Inf. Comput. Sci.	1999	DBLP DOI BibTeX RDF
25	Biye Ren	A New Topological Index for QSPR of Alkanes.	J. Chem. Inf. Comput. Sci.	1999	DBLP DOI BibTeX RDF
25	Chenzhong Cao, Shusheng Liu, Zhiliang Li	On Molecular Polarizability: 2. Relationship to the Boiling Point of Alkanes and Alcohols.	J. Chem. Inf. Comput. Sci.	1999	DBLP DOI BibTeX RDF
25	Jan Labanowski, Lawrence Schmitz, Kuo-Hsiang Chen, Norman L. Allinger	Heats of formation of organic molecules calculated by density functional theory: II. Alkanes.	J. Comput. Chem.	1998	DBLP DOI BibTeX RDF
25	Chenzhong Cao, Zhiliang Li	Molecular Polarizability. 1. Relationship to Water Solubility of Alkanes and Alcohols.	J. Chem. Inf. Comput. Sci.	1998	DBLP DOI BibTeX RDF
25	Harry P. Schultz, Tor P. Schultz	Topological Organic Chemistry. 11. Graph Theory and Reciprocal Schultz-Type Molecular Topological Indices of Alkanes and Cycloalkanes.	J. Chem. Inf. Comput. Sci.	1998	DBLP DOI BibTeX RDF
25	Shushen Liu, Chenzhong Cao, Zhiliang Li	Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector.	J. Chem. Inf. Comput. Sci.	1998	DBLP DOI BibTeX RDF
25	Saikia Arupjyoti, Suryanarayana Iragavarapu	New Electrotopological Descriptor for Prediction of Boiling Points of Alkanes and Aliphatic Alcohols Through Artificial Neural Network and Multiple Linear Regression Analysis.	Comput. Chem.	1998	DBLP DOI BibTeX RDF
25	Aixia Yan, Ruisheng Zhang, Mancang Liu, Zhide Hu, Martin A. Hooper, Zhengfeng Zhao	Large Artificial Neural Networks Applied to the Prediction of Retention Indices of Acyclic and Cyclic Alkanes, Alkenes, Alcohols, Esters, Ketones and Ethers.	Comput. Chem.	1998	DBLP DOI BibTeX RDF
25	Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass	13C NMR Chemical Shift Sum Prediction for Alkanes Using Neural Networks.	Comput. Chem.	1997	DBLP DOI BibTeX RDF
25	Ernesto Estrada	Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs, 1. Definition and Applications to the Prediction of Physical Properties of Alkanes.	J. Chem. Inf. Comput. Sci.	1996	DBLP DOI BibTeX RDF
25	Jan L. M. Dillen	An Empirical Force Field I. Alkanes.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
25	U. Dinur, Arnold T. Hagler	Geomerty-Dependent Atomic Charges: Methodology and Application to Alkanes, Aldehydes, Ketones, and Amides.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
25	Jan L. M. Dillen	An Empirical Force Field II. Crystalline Alkanes.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
25	Daniel Svozil, Jiri Pospichal, Vladimir Kvasnicka	Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes.	J. Chem. Inf. Comput. Sci.	1995	DBLP DOI BibTeX RDF
25	Mathew David Mackenzie	Counterpropagation Networks Applied to the Classification of Alkanes Through Infrared Spectra.	Neural Comput. Appl.	1994	DBLP DOI BibTeX RDF
25	Donald E. Williams	Failure of Net Atomic Charge Models to Represent the van der Waals Envelope Electric Potential of n-Alkanes.	J. Comput. Chem.	1994	DBLP DOI BibTeX RDF
25	Alexander J. Pertsin, Jutta Hahn, Hans P. Grossmann	Incorporation of Bond-Length Constraints in Monte Carlo Simulations of Cyclic and Linear Molecules: Conformational Sampling for Cyclic Alkanes as Test Systems.	J. Comput. Chem.	1994	DBLP DOI BibTeX RDF
25	S. Bhattacharjee, Purnendu K. Dasgupta	Molecular Property Correlation in Alkanes with Geometric Volume.	Comput. Chem.	1994	DBLP DOI BibTeX RDF
25	Alexandru T. Balaban, Nikhil Joshi, Lemont B. Kier, Lowell H. Hall	Correlations between chemical structure and normal boiling points of halogenated alkanes C1-C4.	J. Chem. Inf. Comput. Sci.	1992	DBLP DOI BibTeX RDF
25	Manuel Garbalena, William C. Herndon	Optimum graph-theoretical models for enthalpic properties of alkanes.	J. Chem. Inf. Comput. Sci.	1992	DBLP DOI BibTeX RDF
25	Harry P. Schultz, Emily B. Schultz, Tor P. Schultz	Topological organic chemistry. 4. Graph theory, matrix permanents, and topological indices of alkanes.	J. Chem. Inf. Comput. Sci.	1992	DBLP DOI BibTeX RDF
25	Harry P. Schultz, Tor P. Schultz	Topological organic chemistry. 5. Graph theory, matrix hafnians and pfaffians, and topological indexes of alkanes.	J. Chem. Inf. Comput. Sci.	1992	DBLP DOI BibTeX RDF
25	Harry P. Schultz, Tor P. Schultz	Topological organic chemistry. 3. Graph theory, binary and decimal adjacency matrices, and topological indices of alkanes.	J. Chem. Inf. Comput. Sci.	1991	DBLP DOI BibTeX RDF
25	Jan V. Knop, Wolfgang R. Mueller, Klaus Szymanski, Nenad Trinajstic	On the determinant of the adjacency-plus-distance matrix as the topological index for characterizing alkanes.	J. Chem. Inf. Comput. Sci.	1991	DBLP DOI BibTeX RDF
25	Harry P. Schultz, Emily B. Schultz, Tor P. Schultz	Topological organic chemistry. 2. Graph theory, matrix determinants and eigenvalues, and topological indexes of alkanes.	J. Chem. Inf. Comput. Sci.	1990	DBLP DOI BibTeX RDF
25	Scott Davidson 0003	An improved IUPAC-based method for identifying alkanes.	J. Chem. Inf. Comput. Sci.	1989	DBLP DOI BibTeX RDF
25	Harry P. Schultz	Topological organic chemistry. 1. Graph theory and topological indices of alkanes.	J. Chem. Inf. Comput. Sci.	1989	DBLP DOI BibTeX RDF
25	DeLos F. DeTar	Evaluation of conformational energy populations of alkanes.	Comput. Chem.	1976	DBLP DOI BibTeX RDF