Search results for "cyclohexane"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
94	Mohamed Zerara, Jürgen Brickmann, Robert Kretschmer, Thomas E. Exner	Parameterization of an empirical model for the prediction of n -octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients.	J. Comput. Aided Mol. Des.	2009	DBLP DOI BibTeX RDF	Solvation and transfer free energies, Hydrophobic effect, Hydrophobic interaction, Brain/blood barrier, Octanol/water, Alkane/water, Cyclohexane/water, LogP
61	Alexey V. Anikeenko, Alexandra V. Kim, Nikolai N. Medvedev	Delaunay Simplexes in Liquid Cyclohexane.	ISVD	2009	DBLP DOI BibTeX RDF	Delaunay simplexes, structure of simple liquids, molecular liquids, cyclohexane
57	Nikola Stambuk, Pasko Konjevoda, Zoran Manojlovic	Miyazawa-Jernigan Contact Potentials and Carter-Wolfenden Vapor-to-Cyclohexane and Water-to-Cyclohexane Scales as Parameters for Calculating Amino Acid Pair Distances.	IWBBIO	2016	DBLP DOI BibTeX RDF
28	Lin Zhu, Qiang Hao, Xingyan Zeng, Chunhua Zhang, Jianting Yu, Liping Lv, Qian Zhou	Control of side-stream pressure-swing distillation and extractive distillation for separating azeotropic mixture of cyclohexane and acetone.	Comput. Chem. Eng.	2023	DBLP DOI BibTeX RDF
28	Sergiy P. Zagorodnyuk, Bohdan Sus, Oleksandr S. Bauzha, Taras Chaikivskyi	Applying the Neural Network Technologies for Cyclohexane Industrial Oxidation Data Analysis.	IT&I	2021	DBLP BibTeX RDF
28	Taras Chaikivskyi, Valentyna Maliarenko, Bogdan Sus, Oleksandr S. Bauzha, Sergiy P. Zagorodnyuk, Viktor Reutskyy	Development of Artificial Neural Networks for Cyclohexane Oxidation Data Analysis.	CSIT (1)	2021	DBLP DOI BibTeX RDF
28	Kosuke Takeda, Kazushi Fujimoto, Noriyuki Yoshii, Susumu Okazaki	Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
28	Goar Sánchez-Sanz, Cristina Trujillo	Cyclohexane-Based Scaffold Molecules Acting as Anion Transport, Anionophores, via Noncovalent Interactions.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
28	A. Ibrahim, E. Onyike, A. J. Nok, Aliyu Muhammad, I. A. Umar	2, 3, 4, 5-Tetrahydroxy-Cyclohexane Ester Glucoside Isolated from Combretum Micranthum Methanol Extract is a Potent Anti-Diabetic.	ICBBS	2018	DBLP DOI BibTeX RDF
28	Meik B. Franke	MINLP optimization of a heterogeneous azeotropic distillation process: Separation of ethanol and water with cyclohexane as an entrainer.	Comput. Chem. Eng.	2016	DBLP DOI BibTeX RDF
28	Carlos Silva López, Olalla Nieto Faza, Frank De Proft, Antonios Kolocouris	Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes.	J. Comput. Chem.	2016	DBLP DOI BibTeX RDF
28	Rodrigo A. Cormanich, Roberto Rittner, David O'Hagan, Michael Bühl	Inter- and intramolecular CF···c˭o interactions on aliphatic and cyclohexane carbonyl derivatives.	J. Comput. Chem.	2016	DBLP DOI BibTeX RDF
28	Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga	Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Sebastian Diaz-Rodriguez, Samantha M. Bozada, Jeremy R. Phifer, Andrew S. Paluch	Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Ariën S. Rustenburg, Justin Dancer, Baiwei Lin, Jianwen A. Feng, Daniel F. Ortwine, David L. Mobley, John D. Chodera	Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Caitlin C. Bannan, Kalistyn H. Burley, Michael Chiu, Michael R. Shirts, Michael K. Gilson, David L. Mobley	Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Andreas Klamt, Frank Eckert, Jens Reinisch, Karin Wichmann	Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Emiliano Brini, S. Shanaka Paranahewage, Christopher J. Fennell, Ken A. Dill	Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Ganesh Kamath, Igor Kurnikov, Boris Fain, Igor V. Leontyev, Alexey A. Illarionov, Oleg Butin, Michael A. Olevanov, Leonid B. Pereyaslavets	Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Gerhard König, Frank C. Pickard IV, Jing Huang 0004, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks	Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	S. Shanaka Paranahewage, Cassidy S. Gierhart, Christopher J. Fennell	Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast	The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.	J. Comput. Aided Mol. Des.	2016	DBLP DOI BibTeX RDF
28	Evangelos A. Coutsias	Bricard flexible octahedra and the canonical cyclohexane.	ACM Commun. Comput. Algebra	2015	DBLP DOI BibTeX RDF
28	Oliwia M. Szklarczyk, Eirini Arvaniti, Wilfred F. van Gunsteren	Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane.	J. Comput. Chem.	2015	DBLP DOI BibTeX RDF
28	Hossein Ghanadzadeh, Milad Sangashekan, Shahin Asan	(Liquid + Liquid) Equilibrium for Ternary System of (Water + Phenol + Cyclohexane) at T = 298.2 K.	Int. J. Chemoinformatics Chem. Eng.	2013	DBLP DOI BibTeX RDF
28	Viatcheslav Bykov, J. F. Griffiths, R. Piazzesi, Sergei S. Sazhin, E. M. Sazhina	The application of the Global Quasi-Linearisation technique to the analysis of the cyclohexane/air mixture autoignition.	Appl. Math. Comput.	2013	DBLP DOI BibTeX RDF
28	L. Abu-Farah, F. Al-Qaessi, A. Schönbucher	Cyclohexane/water dispersion behaviour in a stirred batch vessel experimentally and with CFD simulation.	ICCS	2010	DBLP DOI BibTeX RDF
28	Sarah Remmert, Carol A. Parish	Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivatives.	J. Comput. Chem.	2009	DBLP DOI BibTeX RDF
28	Usman A. Khan, Mohammed N. Afsar	Measurement of Broadband Dielectric Properties of Cyclohexane, Chlorobenzene, 10% Formalin, and 1, 4-Dioxane Using Dispersive Fourier Transform Spectroscopy.	IEEE Trans. Instrum. Meas.	2007	DBLP DOI BibTeX RDF
28	Justin L. MacCallum, D. Peter Tieleman	Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF