| Year |
Citation |
Score |
| 2020 |
Radola B, Bezverkhyy I, Simon JM, Salazar JM, Macaud M, Bellat JP. Enhanced quantum sieving of hydrogen isotopes via molecular rearrangement of the adsorbed phase in chabazite. Chemical Communications (Cambridge, England). PMID 32342087 DOI: 10.1039/D0Cc02060E |
0.32 |
|
| 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 |
0.377 |
|
| 2019 |
Salazar JM, Badawi M, Radola B, Macaud M, Simon JM. Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites The Journal of Physical Chemistry C. 123: 23455-23463. DOI: 10.1021/Acs.Jpcc.9B05090 |
0.339 |
|
| 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 |
0.41 |
|
| 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 |
0.336 |
|
| 2018 |
Patt A, Simon J, Picaud S, Salazar JM. A Grand Canonical Monte Carlo Study of the N2, CO, and Mixed N2–CO Clathrate Hydrates The Journal of Physical Chemistry C. 122: 18432-18444. DOI: 10.1021/Acs.Jpcc.8B03657 |
0.402 |
|
| 2017 |
Strøm BA, Simon JM, Schnell SK, Kjelstrup S, He J, Bedeaux D. Size and shape effects on the thermodynamic properties of nanoscale volumes of water. Physical Chemistry Chemical Physics : Pccp. PMID 28304038 DOI: 10.1039/C7Cp00874K |
0.395 |
|
| 2014 |
Schnell SK, Skorpa R, Bedeaux D, Kjelstrup S, Vlugt TJ, Simon JM. Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation. The Journal of Chemical Physics. 141: 144501. PMID 25318729 DOI: 10.1063/1.4896939 |
0.393 |
|
| 2014 |
Skorpa R, Simon JM, Bedeaux D, Kjelstrup S. The reaction enthalpy of hydrogen dissociation calculated with the Small System Method from simulation of molecular fluctuations. Physical Chemistry Chemical Physics : Pccp. 16: 19681-93. PMID 25113221 DOI: 10.1039/C4Cp02768J |
0.402 |
|
| 2014 |
Skorpa R, Simon JM, Bedeaux D, Kjelstrup S. Equilibrium properties of the reaction H2 ⇌ 2H by classical molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 16: 1227-37. PMID 24296986 DOI: 10.1039/C3Cp54149E |
0.366 |
|
| 2014 |
Kjelstrup S, Schnell SK, Vlugt TJH, Simon JM, Bardow A, Bedeaux D, Trinh T. Bridging scales with thermodynamics: From nano to macro Advances in Natural Sciences: Nanoscience and Nanotechnology. 5. DOI: 10.1088/2043-6262/5/2/023002 |
0.37 |
|
| 2013 |
Krüger P, Schnell SK, Bedeaux D, Kjelstrup S, Vlugt TJ, Simon JM. Kirkwood-Buff Integrals for Finite Volumes. The Journal of Physical Chemistry Letters. 4: 235-8. PMID 26283427 DOI: 10.1021/Jz301992U |
0.337 |
|
| 2013 |
Simon J, Bellat J, Salazar JM. Adsorption and desorption surface dynamics of gaseous adsorbate on silicate-1 by molecular dynamics simulation Molecular Simulation. 40: 52-57. DOI: 10.1080/08927022.2013.845332 |
0.407 |
|
| 2013 |
Schnell SK, Englebienne P, Simon J, Krüger P, Balaji SP, Kjelstrup S, Bedeaux D, Bardow A, Vlugt TJ. How to apply the Kirkwood–Buff theory to individual species in salt solutions Chemical Physics Letters. 582: 154-157. DOI: 10.1016/J.Cplett.2013.07.043 |
0.319 |
|
| 2013 |
Liu X, Schnell SK, Simon J, Krüger P, Bedeaux D, Kjelstrup S, Bardow A, Vlugt TJH. Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures International Journal of Thermophysics. 34: 1169-1196. DOI: 10.1007/S10765-013-1482-3 |
0.366 |
|
| 2012 |
Lequin S, Chassagne D, Karbowiak T, Simon JM, Paulin C, Bellat JP. Diffusion of oxygen in cork. Journal of Agricultural and Food Chemistry. 60: 3348-56. PMID 22369138 DOI: 10.1021/Jf204655C |
0.327 |
|
| 2012 |
Schnell SK, Vlugt TJ, Simon J, Bedeaux D, Kjelstrup S. Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects Molecular Physics. 110: 1069-1079. DOI: 10.1080/00268976.2011.637524 |
0.325 |
|
| 2012 |
Liu X, Schnell SK, Simon J, Bedeaux D, Kjelstrup S, Bardow A, Vlugt TJH. Correction to “Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained from Equilibrium Molecular Dynamics” The Journal of Physical Chemistry B. 116: 6070-6070. DOI: 10.1021/Jp3039835 |
0.346 |
|
| 2011 |
Liu X, Schnell SK, Simon JM, Bedeaux D, Kjelstrup S, Bardow A, Vlugt TJ. Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics. The Journal of Physical Chemistry. B. 115: 12921-9. PMID 21954841 DOI: 10.1021/Jp208360S |
0.389 |
|
| 2011 |
Schnell SK, Liu X, Simon JM, Bardow A, Bedeaux D, Vlugt TJ, Kjelstrup S. Calculating thermodynamic properties from fluctuations at small scales. The Journal of Physical Chemistry. B. 115: 10911-8. PMID 21838274 DOI: 10.1021/Jp204347P |
0.36 |
|
| 2011 |
Schnell SK, Vlugt TJ, Simon J, Bedeaux D, Kjelstrup S. Thermodynamics of a small system in a μT reservoir Chemical Physics Letters. 504: 199-201. DOI: 10.1016/J.Cplett.2011.01.080 |
0.353 |
|
| 2009 |
Inzoli I, Simon JM, Kjelstrup S. Surface adsorption isotherms and surface excess densities of n-butane in silicalite-1. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 1518-25. PMID 19170643 DOI: 10.1021/La803181D |
0.339 |
|
| 2009 |
Zvereva-Loete N, Ballandras A, Weber G, Rotger M, Boudon V, Simon J. Experimental IR study and ab initio modelling of ethylene adsorption in a MFI-type host zeolite Molecular Physics. 107: 2081-2093. DOI: 10.1080/00268970903153683 |
0.378 |
|
| 2008 |
Kjelstrup S, Bedeaux D, Inzoli I, Simon J. Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations Energy. 33: 1185-1196. DOI: 10.1016/J.Energy.2008.04.005 |
0.404 |
|
| 2007 |
Inzoli I, Simon J, Kjelstrup S, Bedeaux D. Thermal effects during adsorption of n-butane on a silicalite-1 membrane: A non-equilibrium molecular dynamics study Journal of Colloid and Interface Science. 313: 563-573. PMID 17568600 DOI: 10.1016/J.Jcis.2007.04.081 |
0.355 |
|
| 2007 |
Xu J, Kjelstrup S, Bedeaux D, Simon JM. Transport properties of 2F <==> F2 in a temperature gradient as studied by molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 9: 969-81. PMID 17301887 DOI: 10.1039/B614530B |
0.371 |
|
| 2007 |
Xu J, Kjelstrup S, Bedeaux D, Simon J. The Heat of Transfer in a Chemical Reaction at Equilibrium Journal of Non-Equilibrium Thermodynamics. 32. DOI: 10.1515/Jnetdy.2007.026 |
0.305 |
|
| 2007 |
Simon JM, Inzoli I, Bedeaux D, Kjelstrup S. Numerical evidence for a thermal driving force during adsorption of butane in silicalite Molecular Simulation. 33: 839-841. DOI: 10.1080/08927020701370620 |
0.326 |
|
| 2007 |
Floquet N, Coulomb JP, Bellat JP, Simon JM, Weber G, Andre G. Heptane Adsorption in Silicalite-1: Neutron Scattering Investigation The Journal of Physical Chemistry C. 111: 18182-18188. DOI: 10.1021/Jp0746502 |
0.348 |
|
| 2007 |
Ge J, Bedeaux D, Simon J, Kjelstrup S. Integral relations, a simplified method to find interfacial resistivities for heat and mass transfer Physica a: Statistical Mechanics and Its Applications. 385: 421-432. DOI: 10.1016/J.Physa.2007.07.033 |
0.371 |
|
| 2005 |
Simon JM, Bellat JP, Vasenkov S, Kärger J. Sticking probability on zeolites. The Journal of Physical Chemistry. B. 109: 13523-8. PMID 16852692 DOI: 10.1021/Jp0511606 |
0.383 |
|
| 2005 |
Bernardet V, Decrette A, Simon J, Bertrand O, Weber G, Bellat E. Infrared Spectroscopic Study of Ethylene Adsorbed on Silicalite: Experiments and Molecular Dynamics Simulation Adsorption. 11: 383-389. DOI: 10.1007/S10450-005-5955-Y |
0.39 |
|
| 2004 |
Goujon F, Malfreyt P, Simon JM, Boutin A, Rousseau B, Fuchs AH. Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface. The Journal of Chemical Physics. 121: 12559-71. PMID 15606277 DOI: 10.1063/1.1819868 |
0.649 |
|
| 2004 |
Simon J, Kjelstrup S, Bedeaux D, Hafskjold B. Thermal Flux through a Surface ofn-Octane. A Non-equilibrium Molecular Dynamics Study The Journal of Physical Chemistry B. 108: 7186-7195. DOI: 10.1021/Jp0375719 |
0.363 |
|
| 2001 |
Perronace A, Simon JM, Rousseau B, Ciccotti G. Flux expressions and NEMD perturbations for models of semi-flexible molecules Molecular Physics. 99: 1139-1149. DOI: 10.1080/00268970110042839 |
0.462 |
|
| 1993 |
Beniere FM, Boutin A, Simon JM, Fuchs AH, de Feraudy MF, Torchet G. Molecular dynamics study of the phase transitions in sulfur hexafluoride clusters of various size The Journal of Physical Chemistry. 97: 10472-10477. DOI: 10.1021/J100142A034 |
0.6 |
|
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