| Year |
Citation |
Score |
| 2024 |
Sharma S, Sleijfer JJ, Op de Beek J, van der Zeeuw S, Zorzos D, Lasala S, Rigutto MS, Zuidema E, Agarwal U, Baur R, Calero S, Dubbeldam D, Vlugt TJH. Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization. The Journal of Physical Chemistry. B. PMID 39307994 DOI: 10.1021/acs.jpcb.4c05355 |
0.533 |
|
| 2024 |
Wasik DO, Vicent-Luna JM, Rezaie S, Luna-Triguero A, Vlugt TJH, Calero S. The Impact of Metal Centers in the M-MOF-74 Series on Formic Acid Production. Acs Applied Materials & Interfaces. PMID 39141894 DOI: 10.1021/acsami.4c10678 |
0.519 |
|
| 2024 |
Habibi P, Dey P, Vlugt TJH, Moultos OA. Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study. The Journal of Chemical Physics. 161. PMID 39087538 DOI: 10.1063/5.0221004 |
0.685 |
|
| 2024 |
Hulikal Chakrapani T, Hajibeygi H, Moultos OA, Vlugt TJH. Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations. Industrial & Engineering Chemistry Research. 63: 10456-10481. PMID 38882502 DOI: 10.1021/acs.iecr.4c01078 |
0.668 |
|
| 2024 |
Sharma S, Rigutto MS, Zuidema E, Agarwal U, Baur R, Dubbeldam D, Vlugt TJH. Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model. The Journal of Chemical Physics. 160. PMID 38832744 DOI: 10.1063/5.0209210 |
0.572 |
|
| 2024 |
Price SEN, Einen C, Moultos OA, Vlugt TJH, Davies CL, Eiser E, Lervik A. Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study. The Journal of Chemical Physics. 160. PMID 38639314 DOI: 10.1063/5.0202182 |
0.627 |
|
| 2024 |
Habibi P, Polat HM, Blazquez S, Vega C, Dey P, Vlugt TJH, Moultos OA. Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields. The Journal of Physical Chemistry Letters. 15: 4477-4485. PMID 38634502 DOI: 10.1021/acs.jpclett.4c00428 |
0.663 |
|
| 2023 |
Hulikal Chakrapani T, Hajibeygi H, Moultos OA, Vlugt TJH. Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method. Journal of Chemical Theory and Computation. 20: 333-347. PMID 38113860 DOI: 10.1021/acs.jctc.3c01144 |
0.655 |
|
| 2023 |
Ntone E, Rosenbaum B, Sridharan S, Willems SBJ, Moultos OA, Vlugt TJH, Meinders MBJ, Sagis LMC, Bitter JH, Nikiforidis CV. The dilatable membrane of oleosomes (lipid droplets) allows their resizing and triggered release of lipids. Soft Matter. 19: 6355-6367. PMID 37577849 DOI: 10.1039/d3sm00449j |
0.592 |
|
| 2023 |
Blazquez S, Abascal JLF, Lagerweij J, Habibi P, Dey P, Vlugt TJH, Moultos OA, Vega C. Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property. Journal of Chemical Theory and Computation. 19: 5380-5393. PMID 37506381 DOI: 10.1021/acs.jctc.3c00562 |
0.618 |
|
| 2023 |
Polat HM, de Meyer F, Houriez C, Moultos OA, Vlugt TJH. Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software. Journal of Chemical Theory and Computation. 19: 2616-2629. PMID 37078869 DOI: 10.1021/acs.jctc.3c00144 |
0.818 |
|
| 2022 |
Wasik DO, Polat HM, Ramdin M, Moultos OA, Calero S, Vlugt TJH. Solubility of CO in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 126: 19424-19434. PMID 36424997 DOI: 10.1021/acs.jpcc.2c05476 |
0.732 |
|
| 2022 |
Habibi P, Rahbari A, Blazquez S, Vega C, Dey P, Vlugt TJH, Moultos OA. A New Force Field for OH for Computing Thermodynamic and Transport Properties of H and O in Aqueous NaOH and KOH Solutions. The Journal of Physical Chemistry. B. PMID 36325986 DOI: 10.1021/acs.jpcb.2c06381 |
0.673 |
|
| 2022 |
Boor V, Frijns JEBM, Perez-Gallent E, Giling E, Laitinen AT, Goetheer ELV, van den Broeke LJP, Kortlever R, de Jong W, Moultos OA, Vlugt TJH, Ramdin M. Electrochemical Reduction of CO to Oxalic Acid: Experiments, Process Modeling, and Economics. Industrial & Engineering Chemistry Research. 61: 14837-14846. PMID 36254199 DOI: 10.1021/acs.iecr.2c02647 |
0.592 |
|
| 2022 |
Rahbari A, Hartkamp R, Moultos OA, Bos A, van den Broeke LJP, Ramdin M, Dubbeldam D, Lyulin AV, Vlugt TJH. Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 126: 8121-8133. PMID 35592735 DOI: 10.1021/acs.jpcc.2c01226 |
0.745 |
|
| 2022 |
Dawass N, Langeveld J, Ramdin M, Pérez-Gallent E, Villanueva AA, Giling EJM, Langerak J, van den Broeke LJP, Vlugt TJH, Moultos OA. Solubilities and Transport Properties of CO, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate. The Journal of Physical Chemistry. B. PMID 35507866 DOI: 10.1021/acs.jpcb.2c01425 |
0.8 |
|
| 2022 |
Sławek A, Jajko G, Ogorzały K, Dubbeldam D, Vlugt TJH, Makowski W. The Influence of UiO-66 Metal-Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers. Chemistry (Weinheim An Der Bergstrasse, Germany). e202200030. PMID 35312101 DOI: 10.1002/chem.202200030 |
0.588 |
|
| 2021 |
Ramdin M, De Mot B, Morrison ART, Breugelmans T, van den Broeke LJP, Trusler JPM, Kortlever R, de Jong W, Moultos OA, Xiao P, Webley PA, Vlugt TJH. Electroreduction of CO/CO to C Products: Process Modeling, Downstream Separation, System Integration, and Economic Analysis. Industrial & Engineering Chemistry Research. 60: 17862-17880. PMID 34937989 DOI: 10.1021/acs.iecr.1c03592 |
0.582 |
|
| 2021 |
Salehi HS, Moultos OA, Vlugt TJH. Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water. The Journal of Physical Chemistry. B. PMID 34719232 DOI: 10.1021/acs.jpcb.1c07796 |
0.784 |
|
| 2021 |
Salehi HS, Polat HM, de Meyer F, Houriez C, Coquelet C, Vlugt TJH, Moultos OA. Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation. The Journal of Chemical Physics. 155: 114504. PMID 34551525 DOI: 10.1063/5.0062408 |
0.786 |
|
| 2021 |
Habibi P, Vlugt TJH, Dey P, Moultos OA. Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide. Acs Applied Materials & Interfaces. PMID 34459595 DOI: 10.1021/acsami.1c09865 |
0.594 |
|
| 2021 |
Polat HM, Salehi HS, Hens R, Wasik DO, Rahbari A, de Meyer F, Houriez C, Coquelet C, Calero S, Dubbeldam D, Moultos OA, Vlugt TJH. New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves. Journal of Chemical Information and Modeling. PMID 34383501 DOI: 10.1021/acs.jcim.1c00652 |
0.784 |
|
| 2021 |
Celebi AT, Dawass N, Moultos OA, Vlugt TJH. How sensitive are physical properties of choline chloride-urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood-Buff theory. The Journal of Chemical Physics. 154: 184502. PMID 34241035 DOI: 10.1063/5.0049064 |
0.804 |
|
| 2021 |
Rahbari A, Garcia-Navarro JC, Ramdin M, van den Broeke LJP, Moultos OA, Dubbeldam D, Vlugt TJH. Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen. Journal of Chemical and Engineering Data. 66: 2071-2087. PMID 34054140 DOI: 10.1021/acs.jced.1c00020 |
0.743 |
|
| 2021 |
S Salehi H, Celebi AT, Vlugt TJH, Moultos OA. Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid. The Journal of Chemical Physics. 154: 144502. PMID 33858163 DOI: 10.1063/5.0047369 |
0.66 |
|
| 2021 |
Caro-Ortiz S, Zuidema E, Rigutto M, Dubbeldam D, Vlugt TJH. Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 4155-4174. PMID 33841605 DOI: 10.1021/acs.jpcc.0c09411 |
0.595 |
|
| 2021 |
Erdős M, Geerdink DF, Martin-Calvo A, Pidko EA, van den Broeke LJP, Calero S, Vlugt TJH, Moultos OA. In Silico Screening of Zeolites for High-Pressure Hydrogen Drying. Acs Applied Materials & Interfaces. PMID 33566563 DOI: 10.1021/acsami.0c20892 |
0.794 |
|
| 2021 |
Dawass N, Wanderley RR, Ramdin M, Moultos OA, Knuutila HK, Vlugt TJH. Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation. Journal of Chemical and Engineering Data. 66: 524-534. PMID 33487733 DOI: 10.1021/acs.jced.0c00771 |
0.815 |
|
| 2020 |
Korver S, Schouten E, Moultos OA, Vergeer P, Grutters MMP, Peschier LJC, Vlugt TJH, Ramdin M. Artificial intelligence and thermodynamics help solving arson cases. Scientific Reports. 10: 20502. PMID 33239698 DOI: 10.1038/s41598-020-77516-x |
0.571 |
|
| 2020 |
Erdős M, Frangou M, Vlugt TJH, Moultos OA. Diffusivity of -, -, -cyclodextrin and the Inclusion Complex of -cyclodextrin:Ibuprofen in Aqueous Solutions; A Molecular Dynamics Simulation Study. Fluid Phase Equilibria. 112842. PMID 33024350 DOI: 10.1016/j.fluid.2020.112842 |
0.789 |
|
| 2020 |
Jamali SH, Bardow A, Vlugt TJH, Moultos OA. A Generalized Form for Finite-size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. PMID 32338889 DOI: 10.1021/Acs.Jctc.0C00268 |
0.788 |
|
| 2020 |
Dawass N, Krüger P, Schnell SK, Moultos OA, Economou IG, Vlugt TJH, Simon JM. Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects. Nanomaterials (Basel, Switzerland). 10. PMID 32316368 DOI: 10.3390/Nano10040771 |
0.795 |
|
| 2020 |
Hens R, Rahbari A, Caro-Ortiz S, Dawass N, Erd S MATE, Poursaeidesfahani A, Salehi H, Celebi A, Ramdin M, Moultos OA, Dubbeldam D, Vlugt TJH. Brick-CFCMC: open source software for Monte Carlo simulations of phase and reaction equilibria using the Continuous Fractional Component method. Journal of Chemical Information and Modeling. PMID 32275829 DOI: 10.1021/Acs.Jcim.0C00334 |
0.785 |
|
| 2020 |
Rauter MT, Galteland O, Erdős M, Moultos OA, Vlugt TJH, Schnell SK, Bedeaux D, Kjelstrup S. Two-Phase Equilibrium Conditions in Nanopores. Nanomaterials (Basel, Switzerland). 10. PMID 32224924 DOI: 10.3390/Nano10040608 |
0.795 |
|
| 2020 |
Erdős M, Galteland O, Bedeaux D, Kjelstrup S, Moultos OA, Vlugt TJH. Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures. Nanomaterials (Basel, Switzerland). 10. PMID 32050452 DOI: 10.3390/Nano10020293 |
0.793 |
|
| 2020 |
Rahbari A, Hens R, Moultos OA, Dubbeldam D, Vlugt TJH. Multiple free energy calculations from single state point Continuous Fractional Component Monte Carlo simulation using umbrella sampling. Journal of Chemical Theory and Computation. PMID 31999461 DOI: 10.1021/Acs.Jctc.9B01097 |
0.759 |
|
| 2020 |
Erdos M, Hartkamp R, Vlugt TJH, Moultos OA. Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin. The Journal of Physical Chemistry. B. PMID 31976678 DOI: 10.1021/Acs.Jpcb.9B10122 |
0.796 |
|
| 2020 |
Jiang N, Erdős M, Moultos OA, Shang R, Vlugt TJ, Heijman SG, Rietveld LC. The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study Chemical Engineering Journal. 389: 123968. DOI: 10.1016/J.Cej.2019.123968 |
0.658 |
|
| 2019 |
Celebi AT, Vlugt TJH, Moultos OA. Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 31794220 DOI: 10.1021/Acs.Jpcb.9B09729 |
0.659 |
|
| 2019 |
Jamali SH, Wolff L, Becker TM, de Groen M, Ramdin M, Hartkamp R, Bardow A, Vlugt TJH, Moultos OA. OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS. Journal of Chemical Information and Modeling. PMID 30742429 DOI: 10.1021/Acs.Jcim.8B00939 |
0.811 |
|
| 2019 |
Tsimpanogiannis IN, Jamali SH, Economou IG, Vlugt TJH, Moultos OA. On the validity of the Stokes–Einstein relation for various water force fields Molecular Physics. 118: e1702729. DOI: 10.1080/00268976.2019.1702729 |
0.804 |
|
| 2019 |
Rahbari A, Hens R, Dubbeldam D, Vlugt TJH. Improving the accuracy of computing chemical potentials in CFCMC simulations Molecular Physics. 117: 3493-3508. DOI: 10.1080/00268976.2019.1631497 |
0.586 |
|
| 2019 |
Jamali SH, de Groen M, Moultos OA, Hartkamp R, Vlugt TJH, Ubachs W, van de Water W. Rayleigh-Brillouin light scattering spectra of CO2 from molecular dynamics The Journal of Chemical Physics. 151: 064201. DOI: 10.1063/1.5110676 |
0.785 |
|
| 2019 |
Poursaeidesfahani A, Andres-Garcia E, de Lange M, Torres-Knoop A, Rigutto M, Nair N, Kapteijn F, Gascon J, Dubbeldam D, Vlugt TJ. Prediction of adsorption isotherms from breakthrough curves Microporous and Mesoporous Materials. 277: 237-244. DOI: 10.1016/J.Micromeso.2018.10.037 |
0.586 |
|
| 2019 |
Salehi HS, Ramdin M, Moultos OA, Vlugt TJ. Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations Fluid Phase Equilibria. 497: 10-18. DOI: 10.1016/J.Fluid.2019.05.022 |
0.67 |
|
| 2019 |
Dawass N, Krüger P, Schnell SK, Simon J, Vlugt T. Kirkwood-Buff integrals from molecular simulation Fluid Phase Equilibria. 486: 21-36. DOI: 10.1016/J.Fluid.2018.12.027 |
0.816 |
|
| 2019 |
Caro-Ortiz S, Hens R, Zuidema E, Rigutto M, Dubbeldam D, Vlugt TJ. Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions Fluid Phase Equilibria. 485: 239-247. DOI: 10.1016/J.Fluid.2018.12.006 |
0.589 |
|
| 2019 |
Dubbeldam D, Vreede J, Vlugt TJ, Calero S. Highlights of (bio-)chemical tools and visualization software for computational science Current Opinion in Chemical Engineering. 23: 1-13. DOI: 10.1016/J.Coche.2019.02.001 |
0.651 |
|
| 2018 |
Becker TM, Lin LC, Dubbeldam D, Vlugt TJH. Polarizable Force Field for CO in M-MOF-74 Derived from Quantum Mechanics. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 24488-24498. PMID 30774742 DOI: 10.1021/Acs.Jpcc.8B08639 |
0.66 |
|
| 2018 |
Becker TM, Luna-Triguero A, Vicent-Luna JM, Lin LC, Dubbeldam D, Calero S, Vlugt TJH. Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74. Physical Chemistry Chemical Physics : Pccp. PMID 30420977 DOI: 10.1039/C8Cp05750H |
0.733 |
|
| 2018 |
Jamali SH, van Westen T, Moultos OA, Vlugt TJH. Optimizing Non-bonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics. Journal of Chemical Theory and Computation. PMID 30407814 DOI: 10.1021/Acs.Jctc.8B00909 |
0.799 |
|
| 2018 |
Jamali SH, Hartkamp R, Bardas C, Söhl J, Vlugt TJH, Moultos OA. Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 30296092 DOI: 10.1021/Acs.Jctc.8B00625 |
0.816 |
|
| 2018 |
Hens R, Vlugt TJH. Molecular Simulation of Vapor-Liquid Equilibria Using the Wolf Method for Electrostatic Interactions. Journal of Chemical and Engineering Data. 63: 1096-1102. PMID 30258248 DOI: 10.1021/acs.jced.7b00839 |
0.331 |
|
| 2018 |
Erdős M, de Lange MF, Kapteijn F, Moultos OA, Vlugt TJH. In Silico Screening of Metal-Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers. Acs Applied Materials & Interfaces. 10: 27074-27087. PMID 30024724 DOI: 10.1021/Acsami.8B09343 |
0.792 |
|
| 2018 |
Becker TM, Wang M, Kabra A, Jamali SH, Ramdin M, Dubbeldam D, Infante Ferreira CA, Vlugt TJH. Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation. Industrial & Engineering Chemistry Research. 57: 5442-5452. PMID 29749996 DOI: 10.1021/Acs.Iecr.8B00442 |
0.807 |
|
| 2018 |
Luna-Triguero A, Vicent-Luna JM, Poursaeidesfahani A, Vlugt TJH, Sánchez-de-Armas R, Gómez-Álvarez P, Calero S. Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites. Acs Applied Materials & Interfaces. 10: 16911-16917. PMID 29671568 DOI: 10.1021/Acsami.8B04106 |
0.506 |
|
| 2018 |
Jamali SH, Wolff L, Becker TM, Bardow A, Vlugt TJH, Moultos OA. Finite-size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 29664633 DOI: 10.1021/Acs.Jctc.8B00170 |
0.808 |
|
| 2018 |
Matito-Martos I, Rahbari A, Martin-Calvo A, Dubbeldam D, Vlugt TJH, Calero S. Adsorption equilibrium of nitrogen dioxide in porous materials. Physical Chemistry Chemical Physics : Pccp. 20: 4189-4199. PMID 29362749 DOI: 10.1039/C7Cp08017D |
0.705 |
|
| 2018 |
Rahbari A, Hens R, Jamali SH, Ramdin M, Dubbeldam D, Vlugt TJH. Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems Molecular Simulation. 45: 336-350. DOI: 10.1080/08927022.2018.1547824 |
0.805 |
|
| 2018 |
Rahbari A, Hens R, Nikolaidis IK, Poursaeidesfahani A, Ramdin M, Economou IG, Moultos OA, Dubbeldam D, Vlugt TJH. Computation of partial molar properties using continuous fractional component Monte Carlo Molecular Physics. 116: 3331-3344. DOI: 10.1080/00268976.2018.1451663 |
0.751 |
|
| 2018 |
Dawass N, Krüger P, Simon J, Vlugt TJH. Kirkwood–Buff integrals of finite systems: shape effects Molecular Physics. 116: 1573-1580. DOI: 10.1080/00268976.2018.1434908 |
0.794 |
|
| 2018 |
Wolff L, Jamali SH, Becker TM, Moultos OA, Vlugt TJH, Bardow A. Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models Industrial & Engineering Chemistry Research. 57: 14784-14794. DOI: 10.1021/Acs.Iecr.8B03203 |
0.79 |
|
| 2018 |
Ramdin M, Jamali SH, van den Broeke LJ, Buijs W, Vlugt TJ. CO2 solubility in small carboxylic acids: Monte Carlo simulations and PC-SAFT modeling Fluid Phase Equilibria. 458: 1-8. DOI: 10.1016/J.Fluid.2017.11.001 |
0.761 |
|
| 2018 |
Nikolaidis IK, Poursaeidesfahani A, Csaszar Z, Ramdin M, Vlugt TJH, Economou IG, Moultos OA. Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state Aiche Journal. 65: 792-803. DOI: 10.1002/Aic.16453 |
0.682 |
|
| 2017 |
Jamali SHH, Ramdin M, Becker TM, Rinwa SK, Buijs W, Vlugt TJH. Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations. The Journal of Physical Chemistry. B. PMID 28792215 DOI: 10.1021/Acs.Jpcb.7B06547 |
0.365 |
|
| 2017 |
Poursaeidesfahani A, Hens R, Rahbari A, Ramdin M, Dubbeldam D, Vlugt TJH. Efficient application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble. Journal of Chemical Theory and Computation. PMID 28737933 DOI: 10.1021/Acs.Jctc.7B00092 |
0.567 |
|
| 2017 |
Waage MH, Vlugt TJH, Kjelstrup S. Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations. The Journal of Physical Chemistry. B. 121: 7336-7350. PMID 28682631 DOI: 10.1021/Acs.Jpcb.7B03071 |
0.317 |
|
| 2017 |
Torres-Knoop A, Poursaeidesfahani A, Vlugt TJH, Dubbeldam D. Behavior of the Enthalpy of Adsorption in Nanoporous Materials close to Saturation Conditions. Journal of Chemical Theory and Computation. PMID 28521093 DOI: 10.1021/Acs.Jctc.6B01193 |
0.579 |
|
| 2017 |
Becker TM, Heinen J, Dubbeldam D, Lin LC, Vlugt TJ. Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 4659-4673. PMID 28286598 DOI: 10.1021/Acs.Jpcc.6B12052 |
0.663 |
|
| 2017 |
Dawass N, Krüger P, Schnell SK, Bedeaux D, Kjelstrup S, Simon JM, Vlugt TJH. Finite-size effects of Kirkwood–Buff integrals from molecular simulations Molecular Simulation. 44: 599-612. DOI: 10.1080/08927022.2017.1416114 |
0.798 |
|
| 2017 |
Rahbari A, Poursaeidesfahani A, Torres-Knoop A, Dubbeldam D, Vlugt TJH. Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo Molecular Simulation. 44: 405-414. DOI: 10.1080/08927022.2017.1391385 |
0.599 |
|
| 2017 |
Ramdin M, Jamali SH, Becker TM, Vlugt TJH. Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures Molecular Simulation. 44: 377-383. DOI: 10.1080/08927022.2017.1387656 |
0.746 |
|
| 2017 |
Fang B, Ning F, Cao P, Peng L, Wu J, Zhang Z, Vlugt TJH, Kjelstrup S. Modeling Thermodynamic Properties of Propane or Tetrahydrofuran Mixed with Carbon Dioxide or Methane in Structure-II Clathrate Hydrates The Journal of Physical Chemistry C. 121: 23911-23925. DOI: 10.1021/Acs.Jpcc.7B06623 |
0.3 |
|
| 2017 |
Jamali SH, Vlugt TJH, Lin L. Atomistic Understanding of Zeolite Nanosheets for Water Desalination The Journal of Physical Chemistry C. 121: 11273-11280. DOI: 10.1021/Acs.Jpcc.7B00214 |
0.78 |
|
| 2017 |
Poursaeidesfahani A, de Lange MF, Khodadadian F, Dubbeldam D, Rigutto M, Nair N, Vlugt TJ. Product shape selectivity of MFI-type, MEL-type, and BEA-type zeolites in the catalytic hydroconversion of heptane Journal of Catalysis. 353: 54-62. DOI: 10.1016/J.Jcat.2017.07.005 |
0.542 |
|
| 2017 |
Luna-Triguero A, Vicent-Luna JM, Becker TM, Vlugt TJH, Dubbeldam D, Gómez-Álvarez P, Calero S. Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74 Chemistryselect. 2: 665-672. DOI: 10.1002/SLCT.201601095 |
0.434 |
|
| 2016 |
de Lange MF, Lin LC, Gascon J, Vlugt TJ, Kapteijn F. Assessing the Surface Area of Porous Solids: Limitations, Probe Molecules, and Methods. Langmuir : the Acs Journal of Surfaces and Colloids. 32: 12664-12675. PMID 27934513 DOI: 10.1021/Acs.Langmuir.6B03531 |
0.451 |
|
| 2016 |
Fan Z, Lin LC, Buijs W, Vlugt TJ, van Huis MA. Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands. Nature Communications. 7: 11503. PMID 27160371 DOI: 10.1038/Ncomms11503 |
0.489 |
|
| 2016 |
Poursaeidesfahani A, Torres-Knoop A, Dubbeldam D, Vlugt TJ. Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble. Journal of Chemical Theory and Computation. PMID 26928892 DOI: 10.1021/Acs.Jctc.5B01230 |
0.596 |
|
| 2016 |
Poursaeidesfahani A, Rahbari A, Torres-Knoop A, Dubbeldam D, Vlugt TJH. Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble Molecular Simulation. 43: 189-195. DOI: 10.1080/08927022.2016.1244607 |
0.591 |
|
| 2016 |
Poursaeidesfahani A, Torres-Knoop A, Rigutto M, Nair N, Dubbeldam D, Vlugt TJH. Computation of the heat and entropy of adsorption in proximity of inflection points Journal of Physical Chemistry C. 120: 1727-1738. DOI: 10.1021/Acs.Jpcc.5B11606 |
0.576 |
|
| 2016 |
Ramdin M, Becker TM, Jamali SH, Wang M, Vlugt TJH. Computing equation of state parameters of gases from Monte Carlo simulations Fluid Phase Equilibria. 428: 174-181. DOI: 10.1016/J.Fluid.2016.06.012 |
0.778 |
|
| 2015 |
Balaji SP, Gangarapu S, Ramdin M, Torres-Knoop A, Zuilhof H, Goetheer EL, Dubbeldam D, Vlugt TJ. Simulating the Reactions of CO2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method. Journal of Chemical Theory and Computation. 11: 2661-9. PMID 26575563 DOI: 10.1021/Acs.Jctc.5B00160 |
0.574 |
|
| 2015 |
de Lange M, Van Velzen BL, Ottevanger CP, Verouden K, Lin LC, Vlugt TJ, Gascon J, Kapteijn F. Metal-Organic Frameworks in adsorption driven heat pumps: The potential of alcohols as working fluid. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26523608 DOI: 10.1021/Acs.Langmuir.5B03272 |
0.49 |
|
| 2015 |
Balaji SP, Gangarapu S, Ramdin M, Torres-Knoop A, Zuilhof H, Goetheer ELV, Dubbeldam D, Vlugt TJH. Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method Journal of Chemical Theory and Computation. 11: 2661-2669. DOI: 10.1021/acs.jctc.5b00160 |
0.554 |
|
| 2015 |
Ramdin M, Balaji SP, Torres-Knoop A, Dubbeldam D, De Loos TW, Vlugt TJH. Solubility of Natural Gas Species in Ionic Liquids and Commercial Solvents: Experiments and Monte Carlo Simulations Journal of Chemical and Engineering Data. 60: 3039-3045. DOI: 10.1021/Acs.Jced.5B00469 |
0.552 |
|
| 2015 |
Ramdin M, Chen Q, Balaji SP, Vicent-Luna JM, Torres-Knoop A, Dubbeldam D, Calero S, de Loos TW, Vlugt TJH. Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations Journal of Computational Science. DOI: 10.1016/j.jocs.2015.09.002 |
0.52 |
|
| 2015 |
Becker TM, Dubbeldam D, Lin LC, Vlugt TJH. Investigating polarization effects of CO2 adsorption in MgMOF-74 Journal of Computational Science. DOI: 10.1016/J.Jocs.2015.08.010 |
0.681 |
|
| 2015 |
Ramdin M, Balaji SP, Vicent-Luna JM, Torres-Knoop A, Chen Q, Dubbeldam D, Calero S, de Loos TW, Vlugt TJH. Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations Fluid Phase Equilibria. DOI: 10.1016/J.Fluid.2015.09.041 |
0.689 |
|
| 2014 |
Torres-Knoop A, Balaji SP, Vlugt TJ, Dubbeldam D. A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC. Journal of Chemical Theory and Computation. 10: 942-52. PMID 26580173 DOI: 10.1021/Ct4009766 |
0.565 |
|
| 2014 |
Bueno-Perez R, Martin-Calvo A, Gómez-Álvarez P, Gutiérrez-Sevillano JJ, Merkling PJ, Vlugt TJH, Van Erp TS, Dubbeldam D, Calero S. Enantioselective adsorption of ibuprofen and lysine in metal-organic frameworks Chemical Communications. 50: 10849-10852. PMID 25090236 DOI: 10.1039/C4Cc03745F |
0.666 |
|
| 2014 |
Dubbeldam D, Calero S, Vlugt TJH. Exploring new methods and materials for enantioselective separations and catalysis Molecular Simulation. 40: 585-598. DOI: 10.1080/08927022.2013.829225 |
0.66 |
|
| 2014 |
Ramdin M, Balaji SP, Vicent-Luna JM, Gutiérrez-Sevillano JJ, Calero S, De Loos TW, Vlugt TJH. Solubility of the precombustion gases CO2, CH4, CO, H2, N2, and H2S in the ionic liquid [bmim][Tf2N] from Monte Carlo simulations Journal of Physical Chemistry C. 118: 23599-23604. DOI: 10.1021/Jp5080434 |
0.564 |
|
| 2014 |
Chen Q, Balaji SP, Ramdin M, Gutiérrez-Sevillano JJ, Bardow A, Goetheer E, Vlugt TJH. Validation of the CO2/N2O Analogy Using Molecular Simulation Industrial & Engineering Chemistry Research. 53: 18081-18090. DOI: 10.1021/Ie503488N |
0.319 |
|
| 2014 |
Torres-Knoop A, Balaji SP, Vlugt TJH, Dubbeldam D. A comparison of advanced monte carlo methods for open systems: CFCMC vs CBMC Journal of Chemical Theory and Computation. 10: 942-952. DOI: 10.1021/ct4009766 |
0.53 |
|
| 2013 |
Castillo JM, Silvestre-Albero J, Rodriguez-Reinoso F, Vlugt TJ, Calero S. Water adsorption in hydrophilic zeolites: experiment and simulation. Physical Chemistry Chemical Physics : Pccp. 15: 17374-82. PMID 24022609 DOI: 10.1039/C3Cp52910J |
0.588 |
|
| 2013 |
Balaji SP, Schnell SK, McGarrity ES, Vlugt TJH. A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method Molecular Physics. 111: 285-294. DOI: 10.1080/00268976.2012.720386 |
0.304 |
|
| 2013 |
Gutiérrez-Sevillano JJ, Dubbeldam D, Bellarosa L, López N, Liu X, Vlugt TJH, Calero S. Strategies to simultaneously enhance the hydrostability and the alcohol-water separation behavior of Cu-BTC Journal of Physical Chemistry C. 117: 20706-20714. DOI: 10.1021/Jp406627C |
0.679 |
|
| 2013 |
De Lange MF, Gutierrez-Sevillano JJ, Hamad S, Vlugt TJH, Calero S, Gascon J, Kapteijn F. Understanding adsorption of highly polar vapors on mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and molecular simulations Journal of Physical Chemistry C. 117: 7613-7622. DOI: 10.1021/Jp3128077 |
0.563 |
|
| 2012 |
Bellarosa L, Castillo JM, Vlugt T, Calero S, López N. On the mechanism behind the instability of isoreticular metal-organic frameworks (IRMOFs) in humid environments. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12260-6. PMID 22907782 DOI: 10.1002/Chem.201201212 |
0.583 |
|
| 2012 |
Cannon JJ, Vlugt TJ, Dubbeldam D, Maruyama S, Shiomi J. Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles. The Journal of Physical Chemistry. B. 116: 9812-9. PMID 22764885 DOI: 10.1021/Jp3039225 |
0.583 |
|
| 2012 |
Cannon JJ, Vlugt TJH, Dubbeldam D, Maruyama S, Shiomi J. Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles Journal of Physical Chemistry B. 116: 9812-9819. DOI: 10.1021/jp3039225 |
0.581 |
|
| 2012 |
Liu X, Martín-Calvo A, McGarrity E, Schnell SK, Calero S, Simon J, Bedeaux D, Kjelstrup S, Bardow A, Vlugt TJH. Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations Industrial & Engineering Chemistry Research. 51: 10247-10258. DOI: 10.1021/Ie301009V |
0.592 |
|
| 2012 |
García-Sánchez A, Van Den Bergh J, Castillo JM, Calero S, Kapteijn F, Vlugt TJH. Influence of force field parameters on computed diffusion coefficients of CO 2 in LTA-type zeolite Microporous and Mesoporous Materials. 158: 64-76. DOI: 10.1016/J.Micromeso.2012.03.018 |
0.556 |
|
| 2012 |
Bellarosa L, Castillo JM, Vlugt T, Calero S, López N. On the mechanism behind the instability of isoreticular metal-organic frameworks (IRMOFs) in humid environments Chemistry - a European Journal. 18: 12260-12266. DOI: 10.1002/chem.201201212 |
0.534 |
|
| 2011 |
Schacht CS, Vlugt TJH, Gross J. Using an Analytic Equation of State to Obtain Quantitative Solubilities of CO2 by Molecular Simulation The Journal of Physical Chemistry Letters. 2: 393-396. DOI: 10.1021/Jz101688H |
0.311 |
|
| 2011 |
García-Pérez E, Schnell SK, Castillo JM, Calero S, Kjelstrup S, Dubbeldam D, Vlugt TJH. External surface adsorption on silicalite-1 zeolite studied by molecular simulation Journal of Physical Chemistry C. 115: 15355-15360. DOI: 10.1021/Jp201570Z |
0.679 |
|
| 2010 |
Castillo JM, Vlugt TJH, Dubbeldam D, Hamad S, Calero S. Performance of chiral zeolites for enantiomeric separation revealed by molecular simulation Journal of Physical Chemistry C. 114: 22207-22213. DOI: 10.1021/Jp1079394 |
0.692 |
|
| 2010 |
Kuhn J, Castillo-Sanchez JM, Gascon J, Calero S, Dubbeldam D, Vlugt TJH, Kapteijn F, Gross J. Adsorption and diffusion of water, methanol, and ethanol in all-silica DD3R: Experiments and simulations (The Journal of Physical Chemistry C) Journal of Physical Chemistry C. 114: 6877-6878. DOI: 10.1021/Jp101882C |
0.685 |
|
| 2010 |
Vlugt TJH, Van Den Bergh J, Dubbeldam D, Kapteijn F. Reconciling the relevant site model and dynamically corrected transition state theory Chemical Physics Letters. 495: 77-79. DOI: 10.1016/J.Cplett.2010.06.047 |
0.575 |
|
| 2009 |
Castillo JM, Dubbeldam D, Vlugt TJH, Smit B, Calero S. Evaluation of various water models for simulation of adsorption in hydrophobic zeolites Molecular Simulation. 35: 1067-1076. DOI: 10.1080/08927020902865923 |
0.758 |
|
| 2009 |
Castillo JM, Vlugt TJH, Calero S. Molecular simulation study on the separation of xylene isomers in MIL-47 metal - Organic frameworks Journal of Physical Chemistry C. 113: 20869-20874. DOI: 10.1021/Jp908247W |
0.584 |
|
| 2009 |
García-Sánchez A, Ania CO, Parra JB, Dubbeldam D, Vlugt TJH, Krishna R, Calero S. Transferable force field for carbon dioxide adsorption in zeolites Journal of Physical Chemistry C. 113: 8814-8820. DOI: 10.1021/Jp810871F |
0.721 |
|
| 2009 |
Vlugt TJH, Malek K, Smit B. Molecular Simulation Techniques Using Classical Force Fields Computational Methods in Catalysis and Materials Science: An Introduction For Scientists and Engineers. 121-149. DOI: 10.1002/9783527625482.ch7 |
0.449 |
|
| 2009 |
Malek K, Vlugt TJH, Smit B. Adsorption and Diffusion in Porous Systems Computational Methods in Catalysis and Materials Science: An Introduction For Scientists and Engineers. 295-320. DOI: 10.1002/9783527625482.ch14 |
0.441 |
|
| 2008 |
Castillo JM, Vlugt TJH, Calero S. Understanding water adsorption in Cu - BTC metal - organic frameworks Journal of Physical Chemistry C. 112: 15934-15939. DOI: 10.1021/Jp806363W |
0.564 |
|
| 2008 |
García-Pérez E, Parra JB, Ania CO, Dubbeldam D, Vlugt TJH, Castillo JM, Merkling PJ, Calero S. Unraveling the argon adsorption processes in MFI-type zeolite Journal of Physical Chemistry C. 112: 9976-9979. DOI: 10.1021/Jp803753H |
0.686 |
|
| 2008 |
Vlugt TJH, García-Pérez E, Dubbeldam D, Ban S, Calero S. Computing the heat of adsorption using molecular simulations: The effect of strong Coulombic interactions Journal of Chemical Theory and Computation. 4: 1107-1118. DOI: 10.1021/ct700342k |
0.587 |
|
| 2006 |
Calero S, Lobato MD, García-Pérez E, Mejías JA, Lago S, Vlugt TJ, Maesen TL, Smit B, Dubbeldam D. A coarse-graining approach for the proton complex in protonated aluminosilicates. The Journal of Physical Chemistry. B. 110: 5838-41. PMID 16553387 DOI: 10.1021/Jp060174O |
0.737 |
|
| 2005 |
Schenk M, Smit B, Maesen TL, Vlugt TJ. Molecular simulations of the adsorption of cycloalkanes in MFI-type silica. Physical Chemistry Chemical Physics : Pccp. 7: 2622-8. PMID 16189573 DOI: 10.1039/B504006J |
0.527 |
|
| 2005 |
Dubbeldam D, Beerdsen E, Vlugt TJ, Smit B. Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. The Journal of Chemical Physics. 122: 224712. PMID 15974708 DOI: 10.1063/1.1924548 |
0.665 |
|
| 2005 |
García-Pérez E, Torréns IM, Lago S, Dubbeldam D, Vlugt TJH, Maesen TLM, Smit B, Krishna R, Calero S. Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations Applied Surface Science. 252: 716-722. DOI: 10.1016/J.Apsusc.2005.02.103 |
0.781 |
|
| 2004 |
Dubbeldam D, Calero S, Vlugt TJ, Krishna R, Maesen TL, Beerdsen E, Smit B. Force field parametrization through fitting on inflection points in isotherms. Physical Review Letters. 93: 088302. PMID 15447231 DOI: 10.1103/Physrevlett.93.088302 |
0.765 |
|
| 2004 |
Calero S, Dubbeldam D, Krishna R, Smit B, Vlugt TJ, Denayer JF, Martens JA, Maesen TL. Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. Journal of the American Chemical Society. 126: 11377-86. PMID 15355121 DOI: 10.1021/Ja0476056 |
0.774 |
|
| 2004 |
Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen TLM, Smit B. United atom force field for alkanes in nanoporous materials Journal of Physical Chemistry B. 108: 12301-12313. DOI: 10.1021/Jp0376727 |
0.762 |
|
| 2003 |
Beerdsen E, Dubbeldam D, Smit B, Vlugt TJH, Calero S. Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites The Journal of Physical Chemistry B. 107: 12088-12096. DOI: 10.1021/Jp035229Q |
0.745 |
|
| 2001 |
Schenk M, Smit B, Vlugt TJ, Maesen TL. Shape Selectivity in Hydrocarbon Conversion These investigations were supported in part by the Netherlands Research Council for Chemical Sciences (CW) with financial aid from the Netherlands Technology Foundation and by the Netherlands Organization for Scientific Research (NWO) through PIONIER. We would like to thank Christa Roemkens, Rob van Veen, Henk Schenk, Daan Frenkel, David Dubbeldam, and Marcello Rigutto for their comments on our manuscript. Angewandte Chemie (International Ed. in English). 40: 736-739. PMID 11241607 DOI: 10.1002/1521-3773(20010216)40:4<736::Aid-Anie7360>3.3.Co;2-K |
0.349 |
|
| 2001 |
Vlugt TJH, Smit B. On the efficient sampling of pathways in the transition path ensemble Physchemcomm. 4: 11. DOI: 10.1039/B009865P |
0.398 |
|
| 2001 |
Schenk M, Vidal SL, Vlugt TJH, Smit B, Krishna R. Separation of Alkane Isomers by Exploiting Entropy Effects during Adsorption on Silicalite-1: A Configurational-Bias Monte Carlo Simulation Study Langmuir. 17: 1558-1570. DOI: 10.1021/La001189V |
0.615 |
|
| 2001 |
Maesen T, Schenk M, Vlugt T, Smit B. Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking Journal of Catalysis. 203: 281-291. DOI: 10.1006/Jcat.2001.3332 |
0.445 |
|
| 2000 |
Vlugt TJH, Dellago C, Smit B. Diffusion of isobutane in silicalite studied by transition path sampling Journal of Chemical Physics. 113: 8791-8799. DOI: 10.1063/1.1318771 |
0.457 |
|
| 1999 |
CONSTA S, VLUGT TJH, HOETH JW, SMIT B, FRENKEL D. Recoil growth algorithm for chain molecules with continuous interactions Molecular Physics. 97: 1243-1254. DOI: 10.1080/00268979909482926 |
0.561 |
|
| 1999 |
Krishna R, Vlugt T, Smit B. Influence of isotherm inflection on diffusion in silicalite Chemical Engineering Science. 54: 1751-1757. DOI: 10.1016/S0009-2509(98)00538-7 |
0.546 |
|
| 1999 |
Maesen T, Schenk M, Vlugt T, Jonge J, Smit B. The Shape Selectivity of Paraffin Hydroconversion on TON-, MTT-, and AEL-Type Sieves Journal of Catalysis. 188: 403-412. DOI: 10.1006/Jcat.1999.2673 |
0.424 |
|
| 1998 |
Krishna R, Smit B, Vlugt TJH. Sorption-Induced Diffusion-Selective Separation of Hydrocarbon Isomers Using Silicalite The Journal of Physical Chemistry A. 102: 7727-7730. DOI: 10.1021/Jp982438F |
0.587 |
|
| 1998 |
Maris T, Vlugt TJH, Smit B. Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO4−5 The Journal of Physical Chemistry B. 102: 7183-7189. DOI: 10.1021/Jp981256I |
0.487 |
|
| 1998 |
Vlugt TJH, Zhu W, Kapteijn F, Moulijn JA, Smit B, Krishna R. Adsorption of Linear and Branched Alkanes in the Zeolite Silicalite-1 Journal of the American Chemical Society. 120: 5599-5600. DOI: 10.1021/Ja974336T |
0.542 |
|
| 1998 |
Willemsen S, Vlugt T, Hoefsloot H, Smit B. Combining Dissipative Particle Dynamics and Monte Carlo Techniques Journal of Computational Physics. 147: 507-517. DOI: 10.1006/Jcph.1998.6099 |
0.506 |
|
| 1998 |
Du Z, Manos G, Vlugt TJH, Smit B. Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite Aiche Journal. 44: 1756-1764. DOI: 10.1002/Aic.690440807 |
0.561 |
|
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