-
1
-
-
65349158272
-
Selective gas adsorption and separation in metal-organic frameworks
-
Li, J.-R.; Kuppler, R. J.; Zhou, H.-C. Selective gas adsorption and separation in metal-organic frameworks. Chem. Soc. Rev. 2009, 38, 1477.
-
(2009)
Chem. Soc. Rev
, vol.38
, pp. 1477
-
-
Li, J.-R.1
Kuppler, R.J.2
Zhou, H.-C.3
-
2
-
-
48749130447
-
Gas storage in nanoporous materials
-
Morris, R. E.; Wheatley, P. S. Gas Storage in Nanoporous Materials. Angew. Chem., Int. Ed. 2008, 47, 4966-4981.
-
(2008)
Angew. Chem., Int. Ed
, vol.47
, pp. 4966-4981
-
-
Morris, R.E.1
Wheatley, P.S.2
-
3
-
-
0037436556
-
The impact of nanoscience on heterogeneous catalysis
-
Bell, A. T. The Impact of Nanoscience on Heterogeneous Catalysis. Science 2003, 299, 1688-1691.
-
(2003)
Science
, vol.299
, pp. 1688-1691
-
-
Bell, A.T.1
-
4
-
-
80054771083
-
Nanoscale metal-organic frameworks for biomedical imaging and drug delivery
-
Della Rocca, J. D.; Liu, D.; Lin, W. Nanoscale Metal-Organic Frameworks for Biomedical Imaging and Drug Delivery. Acc. Chem. Res. 2011, 44, 957-968.
-
(2011)
Acc. Chem. Res
, vol.44
, pp. 957-968
-
-
Della Rocca, J.D.1
Liu, D.2
Lin, W.3
-
5
-
-
84883066942
-
The chemistry and applications of metal-organic frameworks
-
Furukawa, H.; Cordova, K. E.; O'Keeffe, M.; Yaghi, O. M. The Chemistry and Applications of Metal-Organic Frameworks. Science 2013, 341, 1230444-1230444.
-
(2013)
Science
, vol.341
, pp. 1230444
-
-
Furukawa, H.1
Cordova, K.E.2
O'Keeffe, M.3
Yaghi, O.M.4
-
6
-
-
0037142065
-
Ordered porous materials for emerging applications
-
Davis, M. E. Ordered porous materials for emerging applications. Nature 2002, 417, 813-821.
-
(2002)
Nature
, vol.417
, pp. 813-821
-
-
Davis, M.E.1
-
7
-
-
84863012686
-
Introduction to metal- organic frameworks
-
Zhou, H.-C.; Long, J. R.; Yaghi, O. M. Introduction to Metal- Organic Frameworks. Chem. Rev. 2012, 112, 673-674.
-
(2012)
Chem. Rev
, vol.112
, pp. 673-674
-
-
Zhou, H.-C.1
Long, J.R.2
Yaghi, O.M.3
-
8
-
-
84925813154
-
Responsive metal-organic frameworks and framework materials: under pressure, taking the heat
-
Coudert, F.-X. Responsive Metal-Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends. Chem. Mater. 2015, 27, 1905-1916.
-
(2015)
The Spotlight, with Friends. Chem. Mater
, vol.27
, pp. 1905-1916
-
-
Coudert, F.-X.1
-
10
-
-
0003399724
-
-
2nd ed. Academic Press, Inc.: Orlando, FL, USA
-
Frenkel, D.; Smit, B. Understanding Molecular Simulation, 2nd ed.; Academic Press, Inc.: Orlando, FL, USA, 2001.
-
(2001)
Understanding Molecular Simulation
-
-
Frenkel, D.1
Smit, B.2
-
11
-
-
0001184632
-
Nonequilibrium molecular dynamics
-
Hoover, W. G. Nonequilibrium Molecular Dynamics. Annu. Rev. Phys. Chem. 1983, 34, 103-127.
-
(1983)
Annu. Rev. Phys. Chem
, vol.34
, pp. 103-127
-
-
Hoover, W.G.1
-
12
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
-
(1964)
Phys. Rev
, vol.136
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
13
-
-
0042113153
-
Self-Consistent equations including exchange and correlation effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
-
(1965)
Phys. Rev
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.J.2
-
15
-
-
84962221807
-
Reproducibility in density functional theory calculations of solids
-
Lejaeghere, K.; et al. Reproducibility in density functional theory calculations of solids. Science 2016, 351, aad3000- Aad3000.
-
(2016)
Science
, vol.351
, pp. aad3000-Aad3000
-
-
Lejaeghere, K.1
-
16
-
-
84906303039
-
C RYSTAL14: A program for the ab initio investigation of crystalline solids
-
Dovesi, R.; Orlando, R.; Erba, A.; Zicovich-Wilson, C. M.; Civalleri, B.; Casassa, S.; Maschio, L.; Ferrabone, M.; Pierre, M. D. L.; D'Arco, P.; Noël, Y.; Causà, M.; Rérat, M.; Kirtman, B. C RYSTAL14: A program for the ab initio investigation of crystalline solids. Int. J. Quantum Chem. 2014, 114, 1287-1317.
-
(2014)
Int. J. Quantum Chem
, vol.114
, pp. 1287-1317
-
-
Dovesi, R.1
Orlando, R.2
Erba, A.3
Zicovich-Wilson, C.M.4
Civalleri, B.5
Casassa, S.6
Maschio, L.7
Ferrabone, M.8
Pierre, M.D.L.9
D'Arco, P.10
Noël, Y.11
Causà, M.12
Rérat, M.13
Kirtman, B.14
-
17
-
-
41849095114
-
Restoring the density-gradient expansion for exchange in solids and surfaces
-
Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Phys. Rev. Lett. 2008, 100, 136406.
-
(2008)
Phys. Rev. Lett
, vol.100
, pp. 136406
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Csonka, G.I.3
Vydrov, O.A.4
Scuseria, G.E.5
Constantin, L.A.6
Zhou, X.7
Burke, K.8
-
18
-
-
84959487361
-
Defects in metalorganic frameworks: A compromise between adsorption and stability?
-
Thornton, A. W.; Babarao, R.; Jain, A.; Trousselet, F.; Coudert, F.-X. Defects in metalorganic frameworks: A compromise between adsorption and stability? Dalton Trans. 2016, 45, 4352-4359.
-
(2016)
Dalton Trans
, vol.45
, pp. 4352-4359
-
-
Thornton, A.W.1
Babarao, R.2
Jain, A.3
Trousselet, F.4
Coudert, F.-X.5
-
19
-
-
84954445894
-
Multicomponent metalorganic frameworks as defect- Tolerant materials
-
Lee, S. J.; Doussot, C.; Baux, A.; Liu, L.; Jameson, G. B.; Richardson, C.; Pak, J. J.; Trousselet, F.; Coudert, F.-X.; Telfer, S. G. Multicomponent MetalOrganic Frameworks as Defect-Tolerant Materials. Chem. Mater. 2016, 28, 368-375.
-
(2016)
Chem. Mater
, vol.28
, pp. 368-375
-
-
Lee, S.J.1
Doussot, C.2
Baux, A.3
Liu, L.4
Jameson, G.B.5
Richardson, C.6
Pak, J.J.7
Trousselet, F.8
Coudert, F.-X.9
Telfer, S.G.10
-
20
-
-
84877783026
-
Metalorganic frameworks with wine-rack motif: What determines their flexibility and elastic properties?
-
Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Metalorganic frameworks with wine-rack motif: What determines their flexibility and elastic properties? J. Chem. Phys. 2013, 138, 174703.
-
(2013)
J. Chem. Phys
, vol.138
, pp. 174703
-
-
Ortiz, A.U.1
Boutin, A.2
Fuchs, A.H.3
Coudert, F.-X.4
-
21
-
-
3242884626
-
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
-
Heyd, J.; Scuseria, G. E. Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. J. Chem. Phys. 2004, 121, 1187.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 1187
-
-
Heyd, J.1
Scuseria, G.E.2
-
22
-
-
33750559983
-
Semiempirical GGA- Type density functional constructed with a long-range dispersion correction
-
Grimme, S. Semiempirical GGA- Type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27, 1787-1799.
-
(2006)
J. Comput. Chem
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
23
-
-
84969771412
-
Dispersion-Corrected mean-field electronic structure methods
-
Grimme, S.; Hansen, A.; Brandenburg, J. G.; Bannwarth, C. Dispersion-Corrected Mean-Field Electronic Structure Methods. Chem. Rev. 2016, 116, 5105-5154.
-
(2016)
Chem. Rev
, vol.116
, pp. 5105-5154
-
-
Grimme, S.1
Hansen, A.2
Brandenburg, J.G.3
Bannwarth, C.4
-
24
-
-
84898430298
-
DFT-D3 study of some molecular crystals
-
Moellmann, J.; Grimme, S. DFT-D3 Study of Some Molecular Crystals. J. Phys. Chem. C 2014, 118, 7615-7621.
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 7615-7621
-
-
Moellmann, J.1
Grimme, S.2
-
25
-
-
84861873145
-
Accurate and efficient method for many-body van der waals interactions
-
Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van der Waals Interactions. Phys. Rev. Lett. 2012, 108, 236402.
-
(2012)
Phys. Rev. Lett
, vol.108
, pp. 236402
-
-
Tkatchenko, A.1
DiStasio, R.A.2
Car, R.3
Scheffler, M.4
-
26
-
-
84944409952
-
Mechanical properties from periodic plane wave quantum mechanical codes: The challenge of the flexible nanoporous MIL-47 (V) framework
-
Vanpoucke, D. E. P.; Lejaeghere, K.; Speybroeck, V. V.; Waroquier, M.; Ghysels, A. Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47 (V) Framework. J. Phys. Chem. C 2015, 119, 23752-23766.
-
(2015)
J. Phys. Chem. C
, vol.119
, pp. 23752-23766
-
-
Vanpoucke, D.E.P.1
Lejaeghere, K.2
Speybroeck, V.V.3
Waroquier, M.4
Ghysels, A.5
-
27
-
-
0037127094
-
A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics
-
Barthelet, K.; Marrot, J.; Riou, D.; Férey, G. A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics. Angew. Chem., Int. Ed. 2002, 41, 281-284.
-
(2002)
Angew. Chem., Int. Ed
, vol.41
, pp. 281-284
-
-
Barthelet, K.1
Marrot, J.2
Riou, D.3
Férey, G.4
-
28
-
-
84968510937
-
A Class of methods for solving nonlinear simultaneous equations
-
Broyden, C. G. A class of methods for solving nonlinear simultaneous equations. Mathematics of Computation 1965, 19, 577- 577.
-
(1965)
Mathematics of Computation
, vol.19
, pp. 577
-
-
Broyden, C.G.1
-
29
-
-
0000738606
-
Modified broyden's method for accelerating convergence in self-consistent calculations
-
Johnson, D. D. Modified Broyden's method for accelerating convergence in self-consistent calculations. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 38, 12807-12813.
-
(1988)
Phys. Rev. B: Condens. Matter Mater. Phys
, vol.38
, pp. 12807-12813
-
-
Johnson, D.D.1
-
30
-
-
36148995600
-
Natural population analysisa
-
Reed, A. E.; Weinstock, R. B.; Weinhold, F. Natural population analysisa. J. Chem. Phys. 1985, 83, 735.
-
(1985)
J. Chem. Phys
, vol.83
, pp. 735
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
31
-
-
77955582200
-
Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials
-
Manz, T. A.; Sholl, D. S. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials. J. Chem. Theory Comput. 2010, 6, 2455-2468.
-
(2010)
J. Chem. Theory Comput
, vol.6
, pp. 2455-2468
-
-
Manz, T.A.1
Sholl, D.S.2
-
32
-
-
84975069881
-
ELATE: An open-source online application for analysis and visualization of elastic tensors
-
Gaillac, R.; Pullumbi, P.; Coudert, F.-X. ELATE: An open-source online application for analysis and visualization of elastic tensors. J. Phys.: Condens. Matter 2016, 28, 275201.
-
(2016)
J. Phys.: Condens. Matter
, vol.28
, pp. 275201
-
-
Gaillac, R.1
Pullumbi, P.2
Coudert, F.-X.3
-
33
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
Giannozzi, P.; et al. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 2009, 21, 395502.
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
34
-
-
50149093649
-
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
-
Hafner, J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J. Comput. Chem. 2008, 29, 2044-2078.
-
(2008)
J. Comput. Chem
, vol.29
, pp. 2044-2078
-
-
Hafner, J.1
-
35
-
-
80051484919
-
-
Springer: Berlin Heidelberg
-
Wills, J. M.; Eriksson, O.; Andersson, P.; Delin, A.; Grechnyev, O.; Alouani, M. Full-Potential Electronic Structure Method; Springer: Berlin Heidelberg, 2010.
-
(2010)
Full-Potential Electronic Structure Method
-
-
Wills, J.M.1
Eriksson, O.2
Andersson, P.3
Delin, A.4
Grechnyev, O.5
Alouani, M.6
-
36
-
-
2742575267
-
Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics[ndash ]shell-model potential approach based on DFT
-
Sierka, M.; Sauer, J. Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics[ndash ]shell-model potential approach based on DFT. Faraday Discuss. 1997, 106, 41-62.
-
(1997)
Faraday Discuss
, vol.106
, pp. 41-62
-
-
Sierka, M.1
Sauer, J.2
-
37
-
-
84930216619
-
Million-Fold electrical conductivity enhancement in fe 2 (debdc) versus mn 2 (debdc) (e = s, o)
-
Sun, L.; Hendon, C. H.; Minier, M. A.; Walsh, A.; Dinca, M. Million-Fold Electrical Conductivity Enhancement in Fe 2 (DEBDC) versus Mn 2 (DEBDC) (E = S, O). J. Am. Chem. Soc. 2015, 137, 6164-6167.
-
(2015)
J. Am. Chem. Soc
, vol.137
, pp. 6164-6167
-
-
Sun, L.1
Hendon, C.H.2
Minier, M.A.3
Walsh, A.4
Dinca, M.5
-
38
-
-
84931037811
-
Quantum-Chemical characterization of the properties and reactivities of metal-organic frameworks
-
Odoh, S. O.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. Chem. Rev. 2015, 115, 6051-6111.
-
(2015)
Chem, Rev
, vol.115
, pp. 6051-6111
-
-
Odoh, S.O.1
Cramer, C.J.2
Truhlar, D.G.3
Gagliardi, L.4
-
39
-
-
84943407203
-
Advances in theory and their application within the field of zeolite chemistry
-
van Speybroeck, V.; Hemelsoet, K.; Joos, L.; Waroquier, M.; Bell, R. G.; Catlow, C. R. A. Advances in theory and their application within the field of zeolite chemistry. Chem. Soc. Rev. 2015, 44, 7044- 7111.
-
(2015)
Chem. Soc. Rev
, vol.44
, pp. 7044-7111
-
-
Van Speybroeck, V.1
Hemelsoet, K.2
Joos, L.3
Waroquier, M.4
Bell, R.G.5
Catlow, C.R.A.6
-
40
-
-
84939863730
-
Computational characterization and prediction of metal-organic framework properties
-
Coudert, F.-X.; Fuchs, A. H. Computational characterization and prediction of metal-organic framework properties. Coord. Chem. Rev. 2016, 307, 211-236.
-
(2016)
Coord. Chem. Rev
, vol.307
, pp. 211-236
-
-
Coudert, F.-X.1
Fuchs, A.H.2
-
41
-
-
77957897061
-
ElAM: A computer program for the analysis and representation of anisotropic elastic properties
-
Marmier, A.; Lethbridge, Z. A.; Walton, R. I.; Smith, C. W.; Parker, S. C.; Evans, K. E. ElAM: A computer program for the analysis and representation of anisotropic elastic properties. Comput. Phys. Commun. 2010, 181, 2102-2115.
-
(2010)
Comput. Phys. Commun
, vol.181
, pp. 2102-2115
-
-
Marmier, A.1
Lethbridge, Z.A.2
Walton, R.I.3
Smith, C.W.4
Parker, S.C.5
Evans, K.E.6
-
42
-
-
84869053381
-
Anisotropic elastic properties of flexible metal-organic frameworks: How soft are soft porous crystals?
-
Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals? Phys. Rev. Lett. 2012, 109, 195502.
-
(2012)
Phys. Rev. Lett
, vol.109
, pp. 195502
-
-
Ortiz, A.U.1
Boutin, A.2
Fuchs, A.H.3
Coudert, F.-X.4
-
44
-
-
73449122987
-
Vibrational thermodynamics of materials
-
Fultz, B. Vibrational thermodynamics of materials. Prog. Mater. Sci. 2010, 55, 247-352.
-
(2010)
Prog. Mater. Sci
, vol.55
, pp. 247-352
-
-
Fultz, B.1
-
45
-
-
84869061326
-
First-Principles mode grüneisen parameters and negative thermal expansion in α - zrw 2 o 8
-
Gava, V.; Martinotto, A. L.; Perottoni, C. A. First-Principles Mode Grüneisen Parameters and Negative Thermal Expansion in α - ZrW 2 O 8. Phys. Rev. Lett. 2012, 109, 195503.
-
(2012)
Phys. Rev. Lett
, vol.109
, pp. 195503
-
-
Gava, V.1
Martinotto, A.L.2
Perottoni, C.A.3
-
46
-
-
54249103593
-
A new zirconium inorganic building brick forming metal organic frameworks with exceptional stability
-
Cavka, J. H.; Jakobsen, S.; Olsbye, U.; Guillou, N.; Lamberti, C.; Bordiga, S.; Lillerud, K. P. A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability. J. Am. Chem. Soc. 2008, 130, 13850-13851.
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 13850-13851
-
-
Cavka, J.H.1
Jakobsen, S.2
Olsbye, U.3
Guillou, N.4
Lamberti, C.5
Bordiga, S.6
Lillerud, K.P.7
-
47
-
-
84964432746
-
A Pressure- Amplifying framework material with negative gas adsorption transitions
-
Krause, S.; Bon, V.; Senkovska, I.; Stoeck, U.; Wallacher, D.; Többens, D. M.; Zander, S.; Pillai, R. S.; Maurin, G.; Coudert, F.-X.; Kaskel, S. A pressure- Amplifying framework material with negative gas adsorption transitions. Nature 2016, 532, 348-352.
-
(2016)
Nature
, vol.532
, pp. 348-352
-
-
Krause, S.1
Bon, V.2
Senkovska, I.3
Stoeck, U.4
Wallacher, D.5
Többens, D.M.6
Zander, S.7
Pillai, R.S.8
Maurin, G.9
Coudert, F.-X.10
Kaskel, S.11
-
48
-
-
84964440159
-
Carbon dioxide transport in molten calcium carbonate occurs through an oxo- Grotthuss mechanism via a pyrocarbonate anion
-
Corradini, D.; Coudert, F.-X.; Vuilleumier, R. Carbon dioxide transport in molten calcium carbonate occurs through an oxo- Grotthuss mechanism via a pyrocarbonate anion. Nat. Chem. 2016, 8, 454-460.
-
(2016)
Nat. Chem
, vol.8
, pp. 454-460
-
-
Corradini, D.1
Coudert, F.-X.2
Vuilleumier, R.3
-
49
-
-
0033262620
-
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
-
Lippert, G.; Hutter, J.; Parrinello, M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations. Theor. Chem. Acc. 1999, 103, 124- 140.
-
(1999)
Theor. Chem. Acc
, vol.103
, pp. 124-140
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
50
-
-
15344345714
-
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 2005, 167, 103-128.
-
(2005)
Comput. Phys. Commun
, vol.167
, pp. 103-128
-
-
VandeVondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
51
-
-
34648843516
-
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
-
VandeVondele, J.; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 2007, 127, 114105.
-
(2007)
J. Chem. Phys
, vol.127
, pp. 114105
-
-
VandeVondele, J.1
Hutter, J.2
-
52
-
-
85034951065
-
Molecular insight into co2 trapdoor adsorption in zeolite na-rho
-
Coudert, F.-X.; Kohen, D. Molecular Insight into CO2 Trapdoor Adsorption in Zeolite Na-RHO. Submitted for publication, 2016.
-
(2016)
Submitted for Publication
-
-
Coudert, F.-X.1
Kohen, D.2
-
53
-
-
84934977135
-
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: Insights from advanced molecular dynamics
-
De Wispelaere, K. D.; Ensing, B.; Ghysels, A.; Meijer, E. J.; Speybroeck, V. V. Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics. Chem. - Eur. J. 2015, 21, 9385-9396.
-
(2015)
Chem. - Eur. J
, vol.21
, pp. 9385-9396
-
-
De Wispelaere, K.D.1
Ensing, B.2
Ghysels, A.3
Meijer, E.J.4
Speybroeck, V.V.5
-
54
-
-
84946822800
-
Hydrothermal breakdown of flexible metal-organic frameworks: A study by first-principles molecular dynamics
-
Haigis, V.; Coudert, F.-X.; Vuilleumier, R.; Boutin, A.; Fuchs, A. H. Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics. J. Phys. Chem. Lett. 2015, 6, 4365-4370.
-
(2015)
J. Phys. Chem, Lett
, vol.6
, pp. 4365-4370
-
-
Haigis, V.1
Coudert, F.-X.2
Vuilleumier, R.3
Boutin, A.4
Fuchs, A.H.5
-
55
-
-
33750027973
-
Extracting effective normal modes from equilibrium dynamics at finite temperature
-
Martinez, M.; Gaigeot, M.-P.; Borgis, D.; Vuilleumier, R. Extracting effective normal modes from equilibrium dynamics at finite temperature. J. Chem. Phys. 2006, 125, 144106.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 144106
-
-
Martinez, M.1
Gaigeot, M.-P.2
Borgis, D.3
Vuilleumier, R.4
-
56
-
-
4243661501
-
Constrained reaction coordinate dynamics for the simulation of rare events
-
Carter, E.; Ciccotti, G.; Hynes, J. T.; Kapral, R. Constrained reaction coordinate dynamics for the simulation of rare events. Chem. Phys. Lett. 1989, 156, 472-477.
-
(1989)
Chem. Phys. Lett
, vol.156
, pp. 472-477
-
-
Carter, E.1
Ciccotti, G.2
Hynes, J.T.3
Kapral, R.4
-
57
-
-
0001702831
-
Free energy from constrained molecular dynamics
-
Sprik, M.; Ciccotti, G. Free energy from constrained molecular dynamics. J. Chem. Phys. 1998, 109, 7737.
-
(1998)
J. Chem. Phys
, vol.109
, pp. 7737
-
-
Sprik, M.1
Ciccotti, G.2
-
58
-
-
84906216632
-
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53 (Ga)
-
Haigis, V.; Belkhodja, Y.; Coudert, F.-X.; Vuilleumier, R.; Boutin, A. Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53 (Ga). J. Chem. Phys. 2014, 141, 064703.
-
(2014)
J. Chem. Phys
, vol.141
, pp. 064703
-
-
Haigis, V.1
Belkhodja, Y.2
Coudert, F.-X.3
Vuilleumier, R.4
Boutin, A.5
-
59
-
-
84927612758
-
Molecular design of amorphous porous organic cages for enhanced gas storage
-
Evans, J. D.; Huang, D. M.; Hill, M. R.; Sumby, C. J.; Sholl, D. S.; Thornton, A. W.; Doonan, C. J. Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage. J. Phys. Chem. C 2015, 119, 7746-7754.
-
(2015)
J. Phys. Chem. C
, vol.119
, pp. 7746-7754
-
-
Evans, J.D.1
Huang, D.M.2
Hill, M.R.3
Sumby, C.J.4
Sholl, D.S.5
Thornton, A.W.6
Doonan, C.J.7
-
60
-
-
84971280024
-
Microscopic mechanism of chiral induction in a metal-organic framework
-
Evans, J. D.; Coudert, F.-X. Microscopic Mechanism of Chiral Induction in a Metal-Organic Framework. J. Am. Chem. Soc. 2016, 138, 6131-6134.
-
(2016)
J. Am. Chem. Soc
, vol.138
, pp. 6131-6134
-
-
Evans, J.D.1
Coudert, F.-X.2
-
61
-
-
84893131628
-
Feasibility of mixed matrix membrane gas separations employing porous organic cages
-
Evans, J. D.; Huang, D. M.; Hill, M. R.; Sumby, C. J.; Thornton, A. W.; Doonan, C. J. Feasibility of Mixed Matrix Membrane Gas Separations Employing Porous Organic Cages. J. Phys. Chem. C 2014, 118, 1523-1529.
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 1523-1529
-
-
Evans, J.D.1
Huang, D.M.2
Hill, M.R.3
Sumby, C.J.4
Thornton, A.W.5
Doonan, C.J.6
-
62
-
-
84934985457
-
Novel porous polymorphs of zinc cyanide with rich thermal and mechanical behavior
-
Trousselet, F.; Boutin, A.; Coudert, F.-X. Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior. Chem. Mater. 2015, 27, 4422-4430.
-
(2015)
Chem. Mater
, vol.27
, pp. 4422-4430
-
-
Trousselet, F.1
Boutin, A.2
Coudert, F.-X.3
-
63
-
-
5244299085
-
An improved force field (MM4) for saturated hydrocarbons
-
Allinger, N. L.; Chen, K.; Lii, J.-H. An improved force field (MM4) for saturated hydrocarbons. J. Comput. Chem. 1996, 17, 642-668.
-
(1996)
J. Comput. Chem
, vol.17
, pp. 642-668
-
-
Allinger, N.L.1
Chen, K.2
Lii, J.-H.3
-
64
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
65
-
-
0029011701
-
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. J. Am. Chem. Soc. 1995, 117, 5179-5197.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
66
-
-
0001189010
-
COMPASS: An ab initio force-field optimized for condensed-phase applicationsoverview with details on alkane and benzene compounds
-
Sun, H. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds. J. Phys. Chem. B 1998, 102, 7338-7364.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 7338-7364
-
-
Sun, H.1
-
67
-
-
84856968298
-
Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks
-
Getman, R. B.; Bae, Y.-S.; Wilmer, C. E.; Snurr, R. Q. Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal-Organic Frameworks. Chem. Rev. 2012, 112, 703-723.
-
(2012)
Chem. Rev
, vol.112
, pp. 703-723
-
-
Getman, R.B.1
Bae, Y.-S.2
Wilmer, C.E.3
Snurr, R.Q.4
-
68
-
-
84875466456
-
MOF-FF - A flexible first-principles derived force field for metal-organic frameworks
-
Bureekaew, S.; Amirjalayer, S.; Tafipolsky, M.; Spickermann, C.; Roy, T. K.; Schmid, R. MOF-FF - A flexible first-principles derived force field for metal-organic frameworks. Phys. Status Solidi B 2013, 250, 1128-1141.
-
(2013)
Phys. Status Solidi B
, vol.250
, pp. 1128-1141
-
-
Bureekaew, S.1
Amirjalayer, S.2
Tafipolsky, M.3
Spickermann, C.4
Roy, T.K.5
Schmid, R.6
-
69
-
-
84928474598
-
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
-
Vanduyfhuys, L.; Vandenbrande, S.; Verstraelen, T.; Schmid, R.; Waroquier, M.; van Speybroeck, V. QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input. J. Comput. Chem. 2015, 36, 1015-1027.
-
(2015)
J. Comput. Chem
, vol.36
, pp. 1015-1027
-
-
Vanduyfhuys, L.1
Vandenbrande, S.2
Verstraelen, T.3
Schmid, R.4
Waroquier, M.5
Van Speybroeck, V.6
-
70
-
-
84978924353
-
Exploring the flexibility of mil-47 (V)-Type materials using force field molecular dynamics simulations
-
Wieme, J.; Vanduyfhuys, L.; Rogge, S. M. J.; Waroquier, M.; van Speybroeck, V. Exploring the Flexibility of MIL-47 (V)-Type Materials Using Force Field Molecular Dynamics Simulations. J. Phys. Chem. C 2016, 120, 14934-14947.
-
(2016)
J. Phys. Chem. C
, vol.120
, pp. 14934-14947
-
-
Wieme, J.1
Vanduyfhuys, L.2
Rogge, S.M.J.3
Waroquier, M.4
Van Speybroeck, V.5
-
71
-
-
84894196277
-
Extension of the universal force field to metal-organic frameworks
-
Addicoat, M. A.; Vankova, N.; Akter, I. F.; Heine, T. Extension of the Universal Force Field to Metal-Organic Frameworks. J. Chem. Theory Comput. 2014, 10, 880-891.
-
(2014)
J. Chem. Theory Comput
, vol.10
, pp. 880-891
-
-
Addicoat, M.A.1
Vankova, N.2
Akter, I.F.3
Heine, T.4
-
72
-
-
84894278906
-
Reorientational dynamics of water confined in zeolites
-
Fogarty, A. C.; Coudert, F.-X.; Boutin, A.; Laage, D. Reorientational Dynamics of Water Confined in Zeolites. Chem- PhysChem 2014, 15, 521-529.
-
(2014)
Chem- PhysChem
, vol.15
, pp. 521-529
-
-
Fogarty, A.C.1
Coudert, F.-X.2
Boutin, A.3
Laage, D.4
-
73
-
-
38249040026
-
Choice of timestep in molecular dynamics simulation
-
Fincham, D. Choice of timestep in molecular dynamics simulation. Comput. Phys. Commun. 1986, 40, 263-269.
-
(1986)
Comput. Phys. Commun
, vol.40
, pp. 263-269
-
-
Fincham, D.1
-
75
-
-
84949676871
-
A comparison of barostats for the mechanical characterization of metal-organic frameworks
-
Rogge, S.; Vanduyfhuys, L.; Ghysels, A.; Waroquier, M.; Verstraelen, T.; Maurin, G.; Speybroeck, V. V. A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks. J. Chem. Theory Comput. 2015, 11, 5583-5597.
-
(2015)
J. Chem. Theory Comput
, vol.11
, pp. 5583-5597
-
-
Rogge, S.1
Vanduyfhuys, L.2
Ghysels, A.3
Waroquier, M.4
Verstraelen, T.5
Maurin, G.6
Speybroeck, V.V.7
-
76
-
-
34547809547
-
A unified formulation of the constant temperature molecular dynamics methods
-
Nosé, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 1984, 81, 511.
-
(1984)
J. Chem. Phys
, vol.81
, pp. 511
-
-
Nosé, S.1
-
77
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A: At., Mol., Opt. Phys. 1985, 31, 1695-1697.
-
(1985)
Phys. Rev. A: At., Mol., Opt. Phys
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
78
-
-
36449003554
-
Constant pressure molecular dynamics algorithms
-
Martyna, G. J.; Tobias, D. J.; Klein, M. L. Constant pressure molecular dynamics algorithms. J. Chem. Phys. 1994, 101, 4177.
-
(1994)
J. Chem. Phys
, vol.101
, pp. 4177
-
-
Martyna, G.J.1
Tobias, D.J.2
Klein, M.L.3
-
79
-
-
84888359358
-
On the inner workings of Monte Carlo codes
-
Dubbeldam, D.; Torres-Knoop, A.; Walton, K. S. On the inner workings of Monte Carlo codes. Mol. Simul. 2013, 39, 1253-1292.
-
(2013)
Mol. Simul
, vol.39
, pp. 1253-1292
-
-
Dubbeldam, D.1
Torres-Knoop, A.2
Walton, K.S.3
-
80
-
-
77956890234
-
Monte Carlo sampling methods using Markov chains and their applications
-
HASTINGS, W. K. Monte Carlo sampling methods using Markov chains and their applications. Biometrika 1970, 57, 97-109.
-
(1970)
Biometrika
, vol.57
, pp. 97-109
-
-
Hastings, W.K.1
-
81
-
-
84919607978
-
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
-
Bouëssel du Bourg, L. B.; Ortiz, A. U.; Boutin, A.; Coudert, F.-X. Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs. APL Mater. 2014, 2, 124110.
-
(2014)
APL Mater
, vol.2
, pp. 124110
-
-
Bouëssel Du Bourg, L.B.1
Ortiz, A.U.2
Boutin, A.3
Coudert, F.-X.4
-
82
-
-
0002467378
-
Fast parallel algorithms for short-range molecular dynamics
-
Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys. 1995, 117, 1-19.
-
(1995)
J. Comput. Phys
, vol.117
, pp. 1-19
-
-
Plimpton, S.1
-
83
-
-
84946416234
-
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
-
Abraham, M. J.; Murtola, T.; Schulz, R.; Páll, S.; Smith, J. C.; Hess, B.; Lindahl, E. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 2015, 1-2, 19-25.
-
(2015)
SoftwareX
, vol.1-2
, pp. 19-25
-
-
Abraham, M.J.1
Murtola, T.2
Schulz, R.3
Páll, S.4
Smith, J.C.5
Hess, B.6
Lindahl, E.7
-
84
-
-
34548379443
-
A short description of DL-POLY
-
Smith, W.; Todorov, I. T. A short description of DL-POLY. Mol. Simul. 2006, 32, 935-943.
-
(2006)
Mol. Simul
, vol.32
, pp. 935-943
-
-
Smith, W.1
Todorov, I.T.2
-
85
-
-
84942988620
-
RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials
-
Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. Q. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol. Simul. 2016, 42, 81-101.
-
(2016)
Mol. Simul
, vol.42
, pp. 81-101
-
-
Dubbeldam, D.1
Calero, S.2
Ellis, D.E.3
Snurr, R.Q.4
-
87
-
-
80051916833
-
Mechanism of breathing transitions in metal-organic frameworks
-
Triguero, C.; Coudert, F.-X.; Boutin, A.; Fuchs, A. H.; Neimark, A. V. Mechanism of Breathing Transitions in Metal-Organic Frameworks. J. Phys. Chem. Lett. 2011, 2, 2033-2037.
-
(2011)
J. Phys. Chem. Lett
, vol.2
, pp. 2033-2037
-
-
Triguero, C.1
Coudert, F.-X.2
Boutin, A.3
Fuchs, A.H.4
Neimark, A.V.5
-
88
-
-
68849107138
-
Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks
-
Coudert, F.-X.; Mellot-Draznieks, C.; Fuchs, A. H.; Boutin, A. Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal-Organic Frameworks. J. Am. Chem. Soc. 2009, 131, 11329-11331.
-
(2009)
J. Am. Chem, Soc
, vol.131
, pp. 11329-11331
-
-
Coudert, F.-X.1
Mellot-Draznieks, C.2
Fuchs, A.H.3
Boutin, A.4
-
89
-
-
54849407161
-
Thermodynamics of guest-induced structural transitions in hybrid organic-inorganic frameworks
-
Coudert, F.-X.; Jeffroy, M.; Fuchs, A. H.; Boutin, A.; Mellot- Draznieks, C. Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks. J. Am. Chem. Soc. 2008, 130, 14294-14302.
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 14294-14302
-
-
Coudert, F.-X.1
Jeffroy, M.2
Fuchs, A.H.3
Boutin, A.4
Mellot-Draznieks, C.5
-
90
-
-
34547317048
-
Molecular dynamics simulation in the grand canonical ensemble
-
Eslami, H.; Müller-Plathe, F. Molecular dynamics simulation in the grand canonical ensemble. J. Comput. Chem. 2007, 28, 1763-1773.
-
(2007)
J. Comput. Chem
, vol.28
, pp. 1763-1773
-
-
Eslami, H.1
Müller-Plathe, F.2
-
91
-
-
0001732899
-
Grand canonical molecular dynamics for TIP4P water systems
-
Kuznetsova, T.; Kvamme, B. Grand canonical molecular dynamics for TIP4P water systems. Mol. Phys. 1999, 97, 423-431.
-
(1999)
Mol. Phys
, vol.97
, pp. 423-431
-
-
Kuznetsova, T.1
Kvamme, B.2
-
92
-
-
0037895903
-
Object-oriented programming paradigms for molecular modeling
-
Gupta, A.; Chempath, S.; Sanborn, M. J.; Clark, L. A.; Snurr, R. Q. Object-oriented Programming Paradigms for Molecular Modeling. Mol. Simul. 2003, 29, 29-46.
-
(2003)
Mol. Simul
, vol.29
, pp. 29-46
-
-
Gupta, A.1
Chempath, S.2
Sanborn, M.J.3
Clark, L.A.4
Snurr, R.Q.5
-
93
-
-
33846823909
-
Particle mesh ewald: An N· log (N) method for ewald sums in large systems
-
Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N· log (N) method for Ewald sums in large systems. J. Chem. Phys. 1993, 98, 10089.
-
(1993)
J. Chem. Phys
, vol.98
, pp. 10089
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
94
-
-
65549138123
-
Consistent molecular dynamics scheme applying the Wolf summation for calculating electrostatic interaction of particles
-
Fukuda, I.; Yonezawa, Y.; Nakamura, H. Consistent Molecular Dynamics Scheme Applying the Wolf Summation for Calculating Electrostatic Interaction of Particles. J. Phys. Soc. Jpn. 2008, 77, 114301.
-
(2008)
J. Phys. Soc. Jpn
, vol.77
, pp. 114301
-
-
Fukuda, I.1
Yonezawa, Y.2
Nakamura, H.3
-
96
-
-
84893773697
-
Practices for scientific computing
-
Wilson, G.; Aruliah, D. A.; Brown, C. T.; Hong, N. P. C.; Davis, M.; Guy, R. T.; Haddock, S. H. D.; Huff, K. D.; Mitchell, I. M.; Plumbley, M. D.; Waugh, B.; White, E. P.; Wilson, P. Practices for Scientific Computing. PLoS Biol. 2014, 12, e1001745.
-
(2014)
PLoS Biol
, vol.12
, pp. e1001745
-
-
Wilson, G.1
Aruliah, D.A.2
Brown, C.T.3
Hong, N.P.C.4
Davis, M.5
Guy, R.T.6
Haddock, S.H.D.7
Huff, K.D.8
Mitchell, I.M.9
Plumbley, M.D.10
Waugh, B.11
White, E.P.12
Wilson, P.13
-
100
-
-
82455219362
-
Development and evaluation of porous materials for carbon dioxide separation and capture
-
Bae, Y.-S.; Snurr, R. Q. Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture. Angew. Chem., Int. Ed. 2011, 50, 11586-11596.
-
(2011)
Angew. Chem., Int. Ed
, vol.50
, pp. 11586-11596
-
-
Bae, Y.-S.1
Snurr, R.Q.2
-
101
-
-
84866377075
-
Metal-organic framework materials with ultrahigh surface areas: Is the sky the limit?
-
Farha, O. K.; Eryazici, I.; Jeong, N. C.; Hauser, B. G.; Wilmer, C. E.; Sarjeant, A. A.; Snurr, R. Q.; Nguyen, S. T.; Özgür Yazaydin, A.; Hupp, J. T. Metal-Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit? J. Am. Chem. Soc. 2012, 134, 15016-15021.
-
(2012)
J. Am. Chem. Soc
, vol.134
, pp. 15016-15021
-
-
Farha, O.K.1
Eryazici, I.2
Jeong, N.C.3
Hauser, B.G.4
Wilmer, C.E.5
Sarjeant, A.A.6
Snurr, R.Q.7
Nguyen, S.T.8
Özgür Yazaydin, A.9
Hupp, J.T.10
-
102
-
-
12444272525
-
Adsorption of gases in multimolecular layers
-
Brunauer, S.; Emmett, P. H.; Teller, E. Adsorption of Gases in Multimolecular Layers. J. Am. Chem. Soc. 1938, 60, 309-319.
-
(1938)
J. Am. Chem, Soc
, vol.60
, pp. 309-319
-
-
Brunauer, S.1
Emmett, P.H.2
Teller, E.3
-
104
-
-
84925235699
-
Ultrahigh surface area zirconium MOFs and insights into the applicability of the BET theory
-
Wang, T. C.; Bury, W.; Gómez-Gualdrón, D. A.; Vermeulen, N. A.; Mondloch, J. E.; Deria, P.; Zhang, K.; Moghadam, P. Z.; Sarjeant, A. A.; Snurr, R. Q.; Stoddart, J. F.; Hupp, J. T.; Farha, O. K. Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory. J. Am. Chem. Soc. 2015, 137, 3585-3591.
-
(2015)
J. Am. Chem. Soc
, vol.137
, pp. 3585-3591
-
-
Wang, T.C.1
Bury, W.2
Gómez-Gualdrón, D.A.3
Vermeulen, N.A.4
Mondloch, J.E.5
Deria, P.6
Zhang, K.7
Moghadam, P.Z.8
Sarjeant, A.A.9
Snurr, R.Q.10
Stoddart, J.F.11
Hupp, J.T.12
Farha, O.K.13
-
105
-
-
85027934109
-
Computational structure characterization tools for the era of material informatics
-
Sarkisov, L.; Kim, J. Computational structure characterization tools for the era of material informatics. Chem. Eng. Sci. 2015, 121, 322-330.
-
(2015)
Chem. Eng. Sci
, vol.121
, pp. 322-330
-
-
Sarkisov, L.1
Kim, J.2
-
106
-
-
81255190739
-
Computational structure characterisation tools in application to ordered and disordered porous materials
-
Sarkisov, L.; Harrison, A. Computational structure characterisation tools in application to ordered and disordered porous materials. Mol. Simul. 2011, 37, 1248-1257.
-
(2011)
Mol. Simul
, vol.37
, pp. 1248-1257
-
-
Sarkisov, L.1
Harrison, A.2
-
107
-
-
80053242805
-
Computational characterization of zeolite porous networks: An automated approach
-
First, E. L.; Gounaris, C. E.; Wei, J.; Floudas, C. A. Computational characterization of zeolite porous networks: An automated approach. Phys. Chem. Chem. Phys. 2011, 13, 17339.
-
(2011)
Phys. Chem. Chem. Phys
, vol.13
, pp. 17339
-
-
First, E.L.1
Gounaris, C.E.2
Wei, J.3
Floudas, C.A.4
-
108
-
-
80054003640
-
-
Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Microporous Mesoporous Mater. 2012, 149, 134-141.
-
(2012)
Microporous Mesoporous Mater
, vol.149
, pp. 134-141
-
-
Willems, T.F.1
Rycroft, C.H.2
Kazi, M.3
Meza, J.C.4
Haranczyk, M.5
-
109
-
-
84880638835
-
Accounting for adsorption and desorption in lattice Boltzmann simulations
-
Levesque, M.; Duvail, M.; Pagonabarraga, I.; Frenkel, D.; Rotenberg, B. Accounting for adsorption and desorption in lattice Boltzmann simulations. Phys. Rev. E 2013, 88, 013308.
-
(2013)
Phys. Rev. E
, vol.88
, pp. 013308
-
-
Levesque, M.1
Duvail, M.2
Pagonabarraga, I.3
Frenkel, D.4
Rotenberg, B.5
-
110
-
-
0035538509
-
Lattice-Boltzmann simulations of particle-fluid suspensions
-
Ladd, A. J. C.; Verberg, R. Lattice-Boltzmann Simulations of Particle-Fluid Suspensions. J. Stat. Phys. 2001, 104, 1191-1251.
-
(2001)
J. Stat. Phys
, vol.104
, pp. 1191-1251
-
-
Ladd, A.J.C.1
Verberg, R.2
-
111
-
-
0000139141
-
Lattice gas hydrodynamics in two and three dimensions
-
Frisch, U.; d'Humières, D.; Hasslacher, B.; Lallemand, P.; Pomeau, Y.; Rivet, J.-P. Lattice gas hydrodynamics in two and three dimensions. Complex Systems 1987, 1, 649-707.
-
(1987)
Complex, Systems
, vol.1
, pp. 649-707
-
-
Frisch, U.1
D'Humières, D.2
Hasslacher, B.3
Lallemand, P.4
Pomeau, Y.5
Rivet, J.-P.6
-
112
-
-
84956251075
-
Lattice gas model for 3D hydrodynamics
-
d'Humières, D.; Lallemand, P.; Frisch, U. Lattice gas model for 3D hydrodynamics. Europhys. Lett. 1986, 2, 291-297.
-
(1986)
Europhys. Lett
, vol.2
, pp. 291-297
-
-
D'Humières, D.1
Lallemand, P.2
Frisch, U.3
-
113
-
-
35949016104
-
Lattice-Gas automata for the navier-stokes equation
-
Frisch, U.; Hasslacher, B.; Pomeau, Y. Lattice-Gas Automata for the Navier-Stokes equation. Phys. Rev. Lett. 1986, 56, 1505-1509.
-
(1986)
Phys. Rev. Lett
, vol.56
, pp. 1505-1509
-
-
Frisch, U.1
Hasslacher, B.2
Pomeau, Y.3
-
114
-
-
0000331979
-
Lattice boltzmann method for 3-d flows with curved boundary
-
Mei, R.; Shyy, W.; Yu, D.; Luo, L.-S. Lattice Boltzmann Method for 3-D Flows with Curved Boundary. J. Comput. Phys. 2000, 161, 680-699.
-
(2000)
J. Comput. Phys
, vol.161
, pp. 680-699
-
-
Mei, R.1
Shyy, W.2
Yu, D.3
Luo, L.-S.4
-
116
-
-
58149320781
-
The super long- Time decay of velocity fluctuations in a two-dimensional fluid
-
Lowe, C.; Frenkel, D. The super long- Time decay of velocity fluctuations in a two-dimensional fluid. Phys. A 1995, 220, 251-260.
-
(1995)
Phys. A
, vol.220
, pp. 251-260
-
-
Lowe, C.1
Frenkel, D.2
-
117
-
-
0000568520
-
Do, hydrodynamic dispersion coefficients exist?
-
Lowe, C. P.; Frenkel, D. Do Hydrodynamic Dispersion Coefficients Exist? Phys. Rev. Lett. 1996, 77, 4552-4555.
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 4552-4555
-
-
Lowe, C.P.1
Frenkel, D.2
-
118
-
-
84937501168
-
Unexpected coupling between flow and adsorption in porous media
-
Vanson, J.-M.; Coudert, F.-X.; Rotenberg, B.; Levesque, M.; Tardivat, C.; Klotz, M.; Boutin, A. Unexpected coupling between flow and adsorption in porous media. Soft Matter 2015, 11, 6125-6133.
-
(2015)
Soft Matter
, vol.11
, pp. 6125-6133
-
-
Vanson, J.-M.1
Coudert, F.-X.2
Rotenberg, B.3
Levesque, M.4
Tardivat, C.5
Klotz, M.6
Boutin, A.7
|