Works matching DE "PARTITION coefficient (Chemistry)"
Results: 1074
Recent trends in replacement of disperser solvent in dispersive liquid-liquid microextraction methods.
- Published in:
- Separation & Purification Reviews, 2019, v. 48, n. 2, p. 159, doi. 10.1080/15422119.2018.1460851
- By:
- Publication type:
- Article
Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282
- By:
- Publication type:
- Article
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 8, p. 395, doi. 10.1007/s10822-023-00514-4
- By:
- Publication type:
- Article
Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 9, p. 687, doi. 10.1007/s10822-022-00474-1
- By:
- Publication type:
- Article
Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 453, doi. 10.1007/s10822-020-00347-5
- By:
- Publication type:
- Article
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 131, doi. 10.1007/s10822-020-00362-6
- By:
- Publication type:
- Article
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 575, doi. 10.1007/s10822-020-00293-2
- By:
- Publication type:
- Article
Prediction of octanol-water partition coefficients for the SAMPL6-logP molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 543, doi. 10.1007/s10822-019-00267-z
- By:
- Publication type:
- Article
Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 405, doi. 10.1007/s10822-019-00271-3
- By:
- Publication type:
- Article
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 443, doi. 10.1007/s10822-019-00262-4
- By:
- Publication type:
- Article
The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 453, doi. 10.1007/s10822-020-00283-4
- By:
- Publication type:
- Article
The influence of hydrogen bonding on partition coefficients.
- Published in:
- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 2, p. 163, doi. 10.1007/s10822-016-0002-5
- By:
- Publication type:
- Article
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 959, doi. 10.1007/s10822-016-9927-y
- By:
- Publication type:
- Article
Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1019, doi. 10.1007/s10822-016-9928-x
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 989, doi. 10.1007/s10822-016-9936-x
- By:
- Publication type:
- Article
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p K , and cyclohexane-water log D.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1035, doi. 10.1007/s10822-016-9939-7
- By:
- Publication type:
- Article
Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1007, doi. 10.1007/s10822-016-9945-9
- By:
- Publication type:
- Article
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 977, doi. 10.1007/s10822-016-9958-4
- By:
- Publication type:
- Article
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1115, doi. 10.1007/s10822-016-9947-7
- By:
- Publication type:
- Article
Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1059, doi. 10.1007/s10822-016-9950-z
- By:
- Publication type:
- Article
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 927, doi. 10.1007/s10822-016-9954-8
- By:
- Publication type:
- Article
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p K corrections.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1087, doi. 10.1007/s10822-016-9955-7
- By:
- Publication type:
- Article
Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1045, doi. 10.1007/s10822-016-9949-5
- By:
- Publication type:
- Article
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1067, doi. 10.1007/s10822-016-9961-9
- By:
- Publication type:
- Article
Blinded predictions of distribution coefficients in the SAMPL5 challenge.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 1101, doi. 10.1007/s10822-016-9969-1
- By:
- Publication type:
- Article
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
- Published in:
- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 11, p. 969, doi. 10.1007/s10822-016-9926-z
- By:
- Publication type:
- Article
Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines.
- Published in:
- Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 7, p. 499, doi. 10.1007/s10822-005-9003-5
- By:
- Publication type:
- Article
The hp-d version of the finite cell method with local enrichment for multiscale problems.
- Published in:
- PAMM: Proceedings in Applied Mathematics & Mechanics, 2013, v. 13, n. 1, p. 259, doi. 10.1002/pamm.201310125
- By:
- Publication type:
- Article
Synchronous barium peaks in high-resolution profiles of calcite and aragonite marine bivalve shells.
- Published in:
- Geo-Marine Letters, 2008, v. 28, n. 5/6, p. 351, doi. 10.1007/s00367-008-0111-9
- By:
- Publication type:
- Article
The law of increasing air content and the length of the aeration development zone in accelerated turbulent flows in prismatic channels.
- Published in:
- Water Resources, 2007, v. 34, n. 2, p. 175, doi. 10.1134/S009780780702008X
- By:
- Publication type:
- Article
Study on distribution coefficient of bromine ions from aqueous solution on ion exchange resins Duolite A-161 and Duolite A-162.
- Published in:
- Colloid Journal, 2010, v. 72, n. 6, p. 874, doi. 10.1134/S1061933X10060207
- By:
- Publication type:
- Article
Ion Partition in Polyelectrolyte Gels and Nanogels.
- Published in:
- Gels (2310-2861), 2023, v. 9, n. 11, p. 881, doi. 10.3390/gels9110881
- By:
- Publication type:
- Article
Analysis of Zolpidem in Postmortem Fluids and Tissues Using Ultra-Performance Liquid Chromatography–Mass Spectrometry†.
- Published in:
- Journal of Analytical Toxicology, 2014, v. 38, n. 8, p. 507, doi. 10.1093/jat/bku062
- By:
- Publication type:
- Article
Mechanisms of Extraction of Aroma Compounds from Foods, Using Adsorbents. Effect of Various Parameters.
- Published in:
- Food Reviews International, 2006, v. 22, n. 1, p. 51, doi. 10.1080/87559120500379951
- By:
- Publication type:
- Article
A Physiologically Based Pharmacokinetic Model for Endosulfan in the Male Sprague-Dawley Rats.
- Published in:
- Environmental Toxicology, 2006, v. 21, n. 5, p. 464, doi. 10.1002/tox.20209
- By:
- Publication type:
- Article
Carbon, Nitrogen, and Phosphorus Distribution in Particle Size-Fractionated Separated Pig and Cattle Slurry.
- Published in:
- Journal of Environmental Quality, 2011, v. 40, n. 1, p. 224, doi. 10.2134/jeq2010.0217
- By:
- Publication type:
- Article
Small-Scale Spatial Variability of Atrazine and Dinoseb Adsorption Parameters in an Alluvial Soil.
- Published in:
- Journal of Environmental Quality, 2008, v. 37, n. 5, p. 1929, doi. 10.2134/jeq2007.0298
- By:
- Publication type:
- Article
Adsorption-Desorption Characteristics of Mercury in Paddy Soils of China.
- Published in:
- Journal of Environmental Quality, 2008, v. 37, n. 2, p. 680, doi. 10.2134/jeq2007.0221
- By:
- Publication type:
- Article
Geochemical Parameters Influencing Tungsten Mobility in Soils.
- Published in:
- Journal of Environmental Quality, 2008, v. 37, n. 1, p. 229, doi. 10.2134/jeq2007.0305
- By:
- Publication type:
- Article
Single-Element and Competitive Metal Mobility Measured with Column Infiltration and Batch Tests.
- Published in:
- Journal of Environmental Quality, 2007, v. 36, n. 1, p. 53, doi. 10.2134/jeq2006.0134
- By:
- Publication type:
- Article
Adaptation of the Ion Exchange Method for the Determination of the Free Ionic Fraction of Cadmium in Solution.
- Published in:
- Journal of Environmental Quality, 2006, v. 35, n. 1, p. 394, doi. 10.2134/jeq2005.0094
- By:
- Publication type:
- Article
Using Nonequilibrium Thin-Disc and Batch Equilibrium Techniques to Evaluate Herbicide Sorption.
- Published in:
- Journal of Environmental Quality, 2003, v. 32, n. 4, p. 1393, doi. 10.2134/jeq2003.1393
- By:
- Publication type:
- Article
Mobility of Chloroaromatic Compounds in Soil: Case Studies of Swedish Chlorophenol-contaminated Sawmill Sites.
- Published in:
- AMBIO - A Journal of the Human Environment, 2007, v. 36, n. 6, p. 452, doi. 10.1579/0044-7447(2007)36[452:MOCCIS]2.0.CO;2
- By:
- Publication type:
- Article
考虑泥沙影响的污染物输运年龄数值模拟.
- Published in:
- Advances in Water Science / Shuikexue Jinzhan, 2019, v. 30, n. 3, p. 411, doi. 10.14042/j.cnki.32.1309.2019.03.011
- By:
- Publication type:
- Article
Extraction of Alkali-Metal Picrates by Calixarene Esters in the Water–Nitrobenzene Solvent System. The Medium Effect on the Partition and Extraction Processes
- Published in:
- Supramolecular Chemistry, 2006, v. 18, n. 7, p. 575, doi. 10.1080/10610270600852289
- By:
- Publication type:
- Article
Distribution coefficient and redox behaviour of uranium in Authie Bay (northern France).
- Published in:
- International Journal of Environmental Analytical Chemistry, 2005, v. 85, n. 14, p. 1013, doi. 10.1080/03067310500107112
- By:
- Publication type:
- Article
New approach on the alkylthiol determination in water by in situ derivatization SPME followed by GC-ECD/NPD analysis.
- Published in:
- International Journal of Environmental Analytical Chemistry, 2005, v. 85, n. 8, p. 543, doi. 10.1080/03067310500107195
- By:
- Publication type:
- Article
Distribution laws for microplastic deformations.
- Published in:
- Technical Physics Letters, 1998, v. 24, n. 7, p. 553, doi. 10.1134/1.1262191
- By:
- Publication type:
- Article
Physicochemical properties of 4- tert-butylbenzoic acid N′, N′-dialkylhydrazides.
- Published in:
- Russian Journal of General Chemistry, 2014, v. 84, n. 6, p. 1101, doi. 10.1134/S1070363214060085
- By:
- Publication type:
- Article
Chromato-mass-spectrometric identification using partition coefficients in the system of hexane-2,2,2-trifluoroethanol.
- Published in:
- Russian Journal of General Chemistry, 2012, v. 82, n. 8, p. 1391, doi. 10.1134/S1070363212080105
- By:
- Publication type:
- Article