-
6
-
-
0040348934
-
Studies of model catalysts with well-defined surfaces combining ultrahigh-vacuum surface characterization with medium-pressure and high-pressure kinetics
-
C.T. Campbell Studies of model catalysts with well-defined surfaces combining ultrahigh-vacuum surface characterization with medium-pressure and high-pressure kinetics Adv. Catal. 36 1989 1 54
-
(1989)
Adv. Catal.
, vol.36
, pp. 1-54
-
-
Campbell, C.T.1
-
15
-
-
10244271309
-
Basic density functional theory - An overview
-
U. van Barth Basic density functional theory - an overview Phys. Scr. T 109 2004 9 39
-
(2004)
Phys. Scr. T
, vol.109
, pp. 9-39
-
-
Van Barth, U.1
-
22
-
-
45449095403
-
-
Springer Heidelberg
-
M. Griebel, S. Knapek, and G. Zumbusch Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications 2009 Springer Heidelberg
-
(2009)
Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications
-
-
Griebel, M.1
Knapek, S.2
Zumbusch, G.3
-
28
-
-
0004107550
-
-
sixth ed. Pearson-Prentice Hall London
-
I.N. Levine Quantum Chemistry sixth ed. 2009 Pearson-Prentice Hall London
-
(2009)
Quantum Chemistry
-
-
Levine, I.N.1
-
34
-
-
0347193736
-
Reaction rate theory: Fifty years after Kramers
-
P. Hänggi, P. Talkner, and M. Borkovec Reaction rate theory: fifty years after Kramers Rev. Modern Phys. 62 1990 251 341
-
(1990)
Rev. Modern Phys.
, vol.62
, pp. 251-341
-
-
Hänggi, P.1
Talkner, P.2
Borkovec, M.3
-
35
-
-
36849129194
-
Exchange reactions with activation energy. I. Simple barrier potential
-
M. Karplus, R.N. Porter, and R.D. Sharma Exchange reactions with activation energy. I. Simple barrier potential J. Chem. Phys. 43 1965 3259 3287
-
(1965)
J. Chem. Phys.
, vol.43
, pp. 3259-3287
-
-
Karplus, M.1
Porter, R.N.2
Sharma, R.D.3
-
36
-
-
0001174256
-
Quasiclassical selection of initial coordinates and momenta for rotating Morse oscillator
-
R.N. Porter, L.M. Raff, and W.H. Miller Quasiclassical selection of initial coordinates and momenta for rotating Morse oscillator J. Chem. Phys. 63 1975 2214 2218
-
(1975)
J. Chem. Phys.
, vol.63
, pp. 2214-2218
-
-
Porter, R.N.1
Raff, L.M.2
Miller, W.H.3
-
37
-
-
4243606192
-
Unified approach to molecular dynamics and density-functional theory
-
R. Car, and M. Parinello Unified approach to molecular dynamics and density-functional theory Phys. Rev. Lett. 55 1985 2471 2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parinello, M.2
-
39
-
-
84924453631
-
-
second ed. Cambridge University Press Cambridge
-
T.J. Chung Computational Fluid Dynamics second ed. 2010 Cambridge University Press Cambridge
-
(2010)
Computational Fluid Dynamics
-
-
Chung, T.J.1
-
41
-
-
84878534078
-
-
Database issued by the international zeolite association (IZA-SC)
-
Database issued by the international zeolite association (IZA-SC): www.iza-structure.org/databases.
-
-
-
-
44
-
-
65349162795
-
Secondary building units, nets and bonding in the chemistry of metal-organic frameworks
-
D.J. Franchemontagne, J.L. Mendoza-Cortés, M. O'Keefe, and O.M. Yagi Secondary building units, nets and bonding in the chemistry of metal-organic frameworks Chem. Soc. Rev. 38 2009 1257 1283
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1257-1283
-
-
Franchemontagne, D.J.1
Mendoza-Cortés, J.L.2
O'Keefe, M.3
Yagi, O.M.4
-
46
-
-
65349147078
-
Metal-organic framework materials as catalysts
-
J.Y. Lee, O.K. Farha, J. Roberts, K.A. Scheidt, S.t. Nguyen, and J.T. Hupp Metal-organic framework materials as catalysts Chem. Soc. Rev. 38 2009 1450 1459
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1450-1459
-
-
Lee, J.Y.1
Farha, O.K.2
Roberts, J.3
Scheidt, K.A.4
Nguyen, S.T.5
Hupp, J.T.6
-
47
-
-
65349187532
-
Using molecular simulation to characterise metal-organic frameworks for adsorption applications
-
T. Düren, Y.-S. Bae, and R.Q. Snurr Using molecular simulation to characterise metal-organic frameworks for adsorption applications Chem. Soc. Rev. 38 2009 1237 1247
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1237-1247
-
-
Düren, T.1
Bae, Y.-S.2
Snurr, R.Q.3
-
48
-
-
58849108365
-
Reaction rates and selectivity in catalyst pores
-
A. Wheeler Reaction rates and selectivity in catalyst pores Adv. Catal. 3 1951 249 327
-
(1951)
Adv. Catal.
, vol.3
, pp. 249-327
-
-
Wheeler, A.1
-
49
-
-
0000490016
-
Pore structure and gaseous diffusion in solid catalysts
-
M.F.L. Johnson, and W.E. Stewart Pore structure and gaseous diffusion in solid catalysts J. Catal. 4 1965 248 252
-
(1965)
J. Catal.
, vol.4
, pp. 248-252
-
-
Johnson, M.F.L.1
Stewart, W.E.2
-
50
-
-
0018920888
-
Catalyst deactivation by site coverage and pore blockage. Finite rate of growth of the carbonaceous deposit
-
J.W. Beeckman, and G.F. Froment Catalyst deactivation by site coverage and pore blockage. Finite rate of growth of the carbonaceous deposit Chem. Eng. Sci. 35 1980 805 812
-
(1980)
Chem. Eng. Sci.
, vol.35
, pp. 805-812
-
-
Beeckman, J.W.1
Froment, G.F.2
-
51
-
-
0021938333
-
Estimation of effective transport coefficients in porous solids based on percolation concepts
-
DOI 10.1016/0009-2509(85)80034-8
-
S. Reyes, and K.F. Jensen Estimation of effective transport coefficients in porous solids based on percolation concepts Chem. Eng. Sci. 40 1985 1723 1734 (Pubitemid 15582189)
-
(1985)
Chemical Engineering Science
, vol.40
, Issue.9
, pp. 1723-1734
-
-
Reyes Sebastian1
Jensen Klavs, F.2
-
52
-
-
0001396998
-
Statistical theory of superlattices
-
H.A. Bethe Statistical theory of superlattices Proc. R. Soc. Lond. Ser. A 150 1935 552 575
-
(1935)
Proc. R. Soc. Lond. Ser. A
, vol.150
, pp. 552-575
-
-
Bethe, H.A.1
-
53
-
-
84927514013
-
Novel applications of continuous parameters on the theory of quadratic forms
-
G. Voronoi Novel applications of continuous parameters on the theory of quadratic forms J. Reine Angew. Math. 134 1908 198 287
-
(1908)
J. Reine Angew. Math.
, vol.134
, pp. 198-287
-
-
Voronoi, G.1
-
57
-
-
0030651714
-
Interaction of kinetics, diffusion and geometric structure of pore networks in catalyst supports - A percolation theoretical approach to hydrodemetallation
-
C. Rieckmann, T. Düren, and F.J. Keil Interaction of diffusion, reaction and geometric structure of pore networks in catalyst supports - a percolation theoretical approach to hydrodemetallation Hung. J. Ind. Chem. 25 1997 137 145 (Pubitemid 127559456)
-
(1997)
Hungarian Journal of Industrial Chemistry
, vol.25
, Issue.2
, pp. 137-145
-
-
Rieckmann, C.1
Duren, T.2
Keil, F.J.3
-
58
-
-
0028698288
-
Optimization of three-dimensional catalyst pore structures
-
F.J. Keil, and C. Rieckmann Optimization of three-dimensional catalyst pore structures Chem. Eng. Sci. 49 1994 4811 4822
-
(1994)
Chem. Eng. Sci.
, vol.49
, pp. 4811-4822
-
-
Keil, F.J.1
Rieckmann, C.2
-
59
-
-
0000712670
-
Percolation and conduction on Voronoi and triangular networks: A case study in topological disorder
-
G.R. Jerauld, J.C. Hatfield, L.E. Scriven, and H.T. Davis Percolation and conduction on Voronoi and triangular networks: a case study in topological disorder J. Phys. C 17 1984 1519 1529
-
(1984)
J. Phys. C
, vol.17
, pp. 1519-1529
-
-
Jerauld, G.R.1
Hatfield, J.C.2
Scriven, L.E.3
Davis, H.T.4
-
60
-
-
0000712668
-
Percolation and conduction on the 3D Voronoi and regular networks: A second case study in topological disorder
-
G.R. Jerauld, L.E. Scriven, and H.T. Davis Percolation and conduction on the 3D Voronoi and regular networks: a second case study in topological disorder J. Phys. C 17 1984 3429 3439
-
(1984)
J. Phys. C
, vol.17
, pp. 3429-3439
-
-
Jerauld, G.R.1
Scriven, L.E.2
Davis, H.T.3
-
61
-
-
36149048966
-
Percolation and conductivity of random two-dimensional composites
-
P.H. Winterfeld, L.E. Scriven, and H.T. Davis Percolation and conductivity of random two-dimensional composites J. Phys. Chem. 14 1981 2361 2376
-
(1981)
J. Phys. Chem.
, vol.14
, pp. 2361-2376
-
-
Winterfeld, P.H.1
Scriven, L.E.2
Davis, H.T.3
-
64
-
-
77956926316
-
The estimation of pore-network dimensions and structure: Analysis of sorption and comparison with porosimetry
-
W.C. Conner, S. Christensen, H. Topsoe, M. Ferrero, and A. Pullen The estimation of pore-network dimensions and structure: analysis of sorption and comparison with porosimetry Stud. Surf. Sci. Catal. 87 1994 151 163
-
(1994)
Stud. Surf. Sci. Catal.
, vol.87
, pp. 151-163
-
-
Conner, W.C.1
Christensen, S.2
Topsoe, H.3
Ferrero, M.4
Pullen, A.5
-
65
-
-
0037803446
-
Pore size determination in modified micro- and mesoporous materials. Pitfalls and limitations in gas adsorption data analysis
-
DOI 10.1016/S1387-1811(03)00339-1
-
J.C. Groen, L.A.A. Peffer, and J. Pérez-Ramirez Pore size determination in modified micro- and macroporous materials. Pitfalls and limitations in gas adsorption data analysis Microporous and Mesoporous Mater. 60 2003 1 17 (Pubitemid 36775048)
-
(2003)
Microporous and Mesoporous Materials
, vol.60
, Issue.1-3
, pp. 1-17
-
-
Groen, J.C.1
Peffer, L.A.A.2
Perez-Ramirez, J.3
-
67
-
-
0001457640
-
Determination of the connectivity of porous solids from nitrogen sorption measurements
-
N.A. Seaton Determination of the connectivity of porous solids from nitrogen sorption measurements Chem. Eng. Sci. 46 1991 1895 1909
-
(1991)
Chem. Eng. Sci.
, vol.46
, pp. 1895-1909
-
-
Seaton, N.A.1
-
68
-
-
0026999288
-
Determination of the connectivity of porous solids from nitrogen sorption measurements. II. Generalisation
-
DOI 10.1016/0009-2509(92)85117-T
-
H. Liu, L. Zhang, and N.A. Seaton Determination of the connectivity of porous solids from nitrogen sorption measurements: II. Generalisation Chem. Eng. Sci. 47 1992 4393 4404 (Pubitemid 23605567)
-
(1992)
Chemical Engineering Science
, vol.47
, Issue.17-18
, pp. 4393-4404
-
-
Liu Hailing1
Zhang Lin2
Seaton, N.A.3
-
69
-
-
38949213378
-
Tracing pore connectivity and architecture in nanostructured silica SBA-15
-
DOI 10.1016/j.micromeso.2007.08.014, PII S1387181107004738
-
S. Naumov, R. Valiullin, J. Kärger, R. Pithcumani, and M.-O. Coppens Tracing pore connectivity and architecture in nanostructured silica SBA-15 Microporous Mesoporous Mater. 110 2008 37 40 (Pubitemid 351221057)
-
(2008)
Microporous and Mesoporous Materials
, vol.110
, Issue.1
, pp. 37-40
-
-
Naumov, S.1
Valiullin, R.2
Karger, J.3
Pitchumani, R.4
Coppens, M.-O.5
-
70
-
-
2342507231
-
The application of small angle scattering techniques to porosity characterization in carbons
-
J.M. Calo, and P.J. Hall The application of small angle scattering techniques to porosity characterization in carbons Carbon 42 2004 1299 1304
-
(2004)
Carbon
, vol.42
, pp. 1299-1304
-
-
Calo, J.M.1
Hall, P.J.2
-
75
-
-
4243714889
-
Die fraktale Dimension als Katalysatorkenngröße - I. Eine mathematische Einführung
-
W.-G. Ackermann, and H. Spindler Die fraktale Dimension als Katalysatorkenngröße - I. Eine mathematische Einführung Z. Phys. Chem. (Leipzig) 269 1988 1000
-
(1988)
Z. Phys. Chem. (Leipzig)
, vol.269
, pp. 1000
-
-
Ackermann, W.-G.1
Spindler, H.2
-
76
-
-
0023979450
-
Reaction dimension in catalysis on dispersed metals
-
D. Farin, and D. Avnir The reaction dimension in catalysis on dispersed metals J. Am. Chem. Soc. 110 1988 2039 2045 (Pubitemid 18604916)
-
(1988)
Journal of the American Chemical Society
, vol.110
, Issue.7
, pp. 2039-2045
-
-
Farin, D.1
Avnir, D.2
-
79
-
-
0342395236
-
Fractal and multifractal analysis of the sensitivity of catalytic reactions to catalyst structure
-
R. Gutfraind, M. Sheintuch, and D. Avnir Fractal and multifractal analysis of the sensitivity of catalytic reactions to catalyst structure J. Chem. Phys. 95 1991 6100 6111
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 6100-6111
-
-
Gutfraind, R.1
Sheintuch, M.2
Avnir, D.3
-
80
-
-
33744544180
-
Fractal reaction kinetics
-
R. Kopelman Fractal reaction kinetics Science 241 1988 1620 1626
-
(1988)
Science
, vol.241
, pp. 1620-1626
-
-
Kopelman, R.1
-
81
-
-
0033613472
-
The effect of fractal surface roughness on diffusion and reaction in porous catalysts: From fundamentals to practical applications
-
M.-O. Koppens The effect of fractal surface roughness on diffusion and reaction in porous catalysts: from fundamentals to practical applications Catal. Today 53 1999 225 243
-
(1999)
Catal. Today
, vol.53
, pp. 225-243
-
-
Koppens, M.-O.1
-
82
-
-
0043228454
-
2O catalytic decomposition over three-dimensional fractals
-
2O catalytic decomposition over three-dimensional fractals Chem. Phys. Lett. 330 2000 410 416
-
(2000)
Chem. Phys. Lett.
, vol.330
, pp. 410-416
-
-
Guo, X.-Y.1
Keil, F.J.2
-
84
-
-
0004246476
-
-
second ed. Springer Heidelberg
-
G. Grimmett Percolation second ed. 2010 Springer Heidelberg
-
(2010)
Percolation
-
-
Grimmett, G.1
-
86
-
-
0001155449
-
Percolation and cluster distribution. I. Cluster multiple labeling technique and critical concentration algorithm
-
J. Hoshen, and R. Kopelman Percolation and cluster distribution. I. Cluster multiple labeling technique and critical concentration algorithm Phys. Rev. B 14 1976 3438 3445
-
(1976)
Phys. Rev. B
, vol.14
, pp. 3438-3445
-
-
Hoshen, J.1
Kopelman, R.2
-
88
-
-
4043158815
-
The constitution and fundamental properties of solids and liquids, part I. Solids
-
I. Langmuir The constitution and fundamental properties of solids and liquids, part I. Solids J. Am. Chem. Soc. 38 1916 2221 2295
-
(1916)
J. Am. Chem. Soc.
, vol.38
, pp. 2221-2295
-
-
Langmuir, I.1
-
93
-
-
0000252561
-
Investigations of phase transitions by a Monte Carlo method
-
G.E. Norman, and V.S. Filinov Investigations of phase transitions by a Monte Carlo method High Temp. (USSR) 7 1969 216 222
-
(1969)
High Temp. (USSR)
, vol.7
, pp. 216-222
-
-
Norman, G.E.1
Filinov, V.S.2
-
94
-
-
0042640726
-
Topics in the theory of fluids
-
B. Widom Topics in the theory of fluids J. Chem. Phys. 39 1963 2808 2812
-
(1963)
J. Chem. Phys.
, vol.39
, pp. 2808-2812
-
-
Widom, B.1
-
95
-
-
84947372907
-
A method for the direct calculation of chemical potentials for dense chain systems
-
J.I. Siepmann A method for the direct calculation of chemical potentials for dense chain systems Mol. Phys. 70 1990 1145 1158
-
(1990)
Mol. Phys.
, vol.70
, pp. 1145-1158
-
-
Siepmann, J.I.1
-
96
-
-
78650612270
-
Configurational Bias Monte Carlo: A new sampling scheme for flexible chains
-
J.I. Siepmann, and D. Frenkel Configurational Bias Monte Carlo: a new sampling scheme for flexible chains Mol. Phys. 75 1992 59 70
-
(1992)
Mol. Phys.
, vol.75
, pp. 59-70
-
-
Siepmann, J.I.1
Frenkel, D.2
-
97
-
-
0001114797
-
Improving the efficiency of the configurational-bias Monte Carlo algorithm
-
T. Vlugt, M. Martin, B. Smit, J. Siepmann, and R. Krishna Improving the efficiency of the configurational-bias Monte Carlo algorithm Mol. Phys. 94 1998 727 733 (Pubitemid 128480243)
-
(1998)
Molecular Physics
, vol.94
, Issue.4
, pp. 727-733
-
-
Vlugt, T.J.H.1
Martin, M.G.2
Smit, B.3
Siepmann, J.I.4
Krishna, R.5
-
98
-
-
36849137515
-
Monte Carlo calculation of the average extension of molecular chains
-
M.N. Rosenbluth, and A.W. Rosenbluth Monte Carlo calculation of the average extension of molecular chains J. Chem. Phys. 23 1955 356 359
-
(1955)
J. Chem. Phys.
, vol.23
, pp. 356-359
-
-
Rosenbluth, M.N.1
Rosenbluth, A.W.2
-
99
-
-
36149032570
-
Novel scheme to study structural and thermal properties of continuously deformable molecules
-
D. Frenkel, G. Mooij, and B. Smit Novel scheme to study structural and thermal properties of continuously deformable molecules J. Phys.: Condens. Matter 4 1992 3053 3076
-
(1992)
J. Phys.: Condens. Matter
, vol.4
, pp. 3053-3076
-
-
Frenkel, D.1
Mooij, G.2
Smit, B.3
-
100
-
-
54849412282
-
Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity
-
B. Smit, and T.L.M. Maesen Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity Chem. Rev. 108 2008 4125 4184
-
(2008)
Chem. Rev.
, vol.108
, pp. 4125-4184
-
-
Smit, B.1
Maesen, T.L.M.2
-
101
-
-
84885726433
-
Molecular simulation of adsorption in zeolites and carbon nanotubes
-
L.J. Dunne, G. Manos, Springer Heidelberg
-
F.J. Keil Molecular simulation of adsorption in zeolites and carbon nanotubes L.J. Dunne, G. Manos, Adsorption and Phase Behaviour in Nanochannels and Nanotubes 2010 Springer Heidelberg 9 40
-
(2010)
Adsorption and Phase Behaviour in Nanochannels and Nanotubes
, pp. 9-40
-
-
Keil, F.J.1
-
103
-
-
4344668132
-
United atom force field for alkanes in nanoporous materials
-
D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, T. Maesen, and B. Smit United atom force field for alkanes in nanoporous materials J. Phys. Chem. B 108 2004 12301 12313
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 12301-12313
-
-
Dubbeldam, D.1
Calero, S.2
Vlugt, T.J.H.3
Krishna, R.4
Maesen, T.5
Smit, B.6
-
106
-
-
0001799827
-
Commensurate freezing of alkanes in the channels of a zeolite
-
B. Smit, and T.L. Maesen Commensurate freezing of alkanes in the channels of a zeolite Nature 374 1995 42 44
-
(1995)
Nature
, vol.374
, pp. 42-44
-
-
Smit, B.1
Maesen, T.L.2
-
107
-
-
3342922327
-
Thermodynamics of mixed-gas adsorption
-
A.L. Myers, and J.M. Prausnitz Thermodynamics of mixed-gas adsorption AIChE J. 11 1965 121 127
-
(1965)
AIChE J.
, vol.11
, pp. 121-127
-
-
Myers, A.L.1
Prausnitz, J.M.2
-
108
-
-
21244504245
-
Molecular simulation of alkene adsorption in zeolites
-
DOI 10.1080/00268970512331316021
-
S. Jakobtorweihen, N. Hansen, and F.J. Keil Molecular simulation of alkene adsorption in zeolites Mol. Phys. 103 2005 471 489 (Pubitemid 41670396)
-
(2005)
Molecular Physics
, vol.103
, Issue.4
, pp. 471-489
-
-
Jakobtorweihen, S.1
Hansen, N.2
Keil, F.J.3
-
109
-
-
0037135019
-
Study of molecular shape and non-ideality effects on mixture adsorption isotherms of small molecules in carbon nanotubes: A grand canonical Monte Carlo simulation study
-
DOI 10.1016/S0009-2509(02)00131-8, PII S0009250902001318
-
A. Heyden, T. Düren, and F.J. Keil Study of molecular shape and non-ideality effects on mixture adsorption isotherms of small molecules in carbon nanotubes: a Monte Carlo simulation Chem. Eng. Sci. 57 2002 2439 2448 (Pubitemid 34866045)
-
(2002)
Chemical Engineering Science
, vol.57
, Issue.13
, pp. 2439-2448
-
-
Heyden, A.1
Duren, T.2
Keil, F.J.3
-
111
-
-
0041488854
-
Hydrogen adsorption and diffusion on Pd(111)
-
T. Mitsui, M.K. Rose, E. Fomin, D.F. Ogletree, and M. Salmeron Hydrogen adsorption and diffusion on Pd(111) Surf. Sci. 540 2003 5 11
-
(2003)
Surf. Sci.
, vol.540
, pp. 5-11
-
-
Mitsui, T.1
Rose, M.K.2
Fomin, E.3
Ogletree, D.F.4
Salmeron, M.5
-
113
-
-
72049105606
-
2 on Pd(100)
-
Paper 246101
-
2 on Pd(100) Phys. Rev. Lett. 103 2009 Paper 246101
-
(2009)
Phys. Rev. Lett.
, vol.103
-
-
Groß, A.1
-
115
-
-
67949121977
-
An alternative procedure for modeling of Knudsen flow and surface diffusion
-
A. Argönül, and F.J. Keil An alternative procedure for modeling of Knudsen flow and surface diffusion Period. Polytech. 52 2008 37 55
-
(2008)
Period. Polytech.
, vol.52
, pp. 37-55
-
-
Argönül, A.1
Keil, F.J.2
-
116
-
-
34547358050
-
Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime
-
Paper 024904
-
S. Jakobtorweihen, C.P. Lowe, F.J. Keil, and B. Smit Diffusion of chain molecules and mixtures in carbon nanotubes: the effect of host lattice flexibility and theory of diffusion in the Knudsen regime J. Chem. Phys. 127 2007 Paper 024904
-
(2007)
J. Chem. Phys.
, vol.127
-
-
Jakobtorweihen, S.1
Lowe, C.P.2
Keil, F.J.3
Smit, B.4
-
117
-
-
34249790199
-
Knudsen flow 75 years on: The current state of the art for flow of rarefied gases in tubes and systems
-
W. Steckelmacher Knudsen flow 75 years on: the current state of the art for flow of rarefied gases in tubes and systems Rep. Progr. Phys. 49 1986 1083 1107
-
(1986)
Rep. Progr. Phys.
, vol.49
, pp. 1083-1107
-
-
Steckelmacher, W.1
-
118
-
-
0001793768
-
Illustrations of the dynamical theory of gases
-
J.C. Maxwell Illustrations of the dynamical theory of gases Phil. Mag. 19 1860 19 32
-
(1860)
Phil. Mag.
, vol.19
, pp. 19-32
-
-
Maxwell, J.C.1
-
119
-
-
0009447492
-
-
Ambrosius Barth Leipzig Reprint: Lectures on Gas Theory, Dover Publ., New York, 1995
-
L. Boltzmann Vorlesungen über Gastheorie 1896-1898 Ambrosius Barth Leipzig Reprint: Lectures on Gas Theory, Dover Publ., New York, 1995
-
(1896)
Vorlesungen Über Gastheorie
-
-
Boltzmann, L.1
-
121
-
-
83955163620
-
Investigating the validity of the Bosanquet formula for estimation of diffusivities in mesopores
-
R. Krishna, and J.M. van Baten Investigating the validity of the Bosanquet formula for estimation of diffusivities in mesopores Chem. Eng. Sci. 69 2012 684 688
-
(2012)
Chem. Eng. Sci.
, vol.69
, pp. 684-688
-
-
Krishna, R.1
Van Baten, J.M.2
-
122
-
-
0001619505
-
Recent developments in the theory of surface diffusion
-
J.D. Doll, and A.F. Voter Recent developments in the theory of surface diffusion Annu. Rev. Phys. Chem. 38 1987 413 431
-
(1987)
Annu. Rev. Phys. Chem.
, vol.38
, pp. 413-431
-
-
Doll, J.D.1
Voter, A.F.2
-
124
-
-
0025639498
-
Multicomponent surface diffusion of adsorbed species: A description based on the generalized Maxwell-Stefan equations
-
R. Krishna Multicomponent surface diffusion of adsorbed species: a description based on the generalized Maxwell-Stefan equations Chem. Eng. Sci. 45 1990 1779 1791
-
(1990)
Chem. Eng. Sci.
, vol.45
, pp. 1779-1791
-
-
Krishna, R.1
-
128
-
-
0030299406
-
A modified Maxwell-Stefan model for transport through inert membranes: The binary friction model
-
P.J.A.M. Kerkhof A modified Maxwell-Stefan model for transport through inert membranes: the binary friction model Chem. Eng. J. 64 1996 319 343
-
(1996)
Chem. Eng. J.
, vol.64
, pp. 319-343
-
-
Kerkhof, P.J.A.M.1
-
129
-
-
12244252766
-
Toward a unified theory of isotropic molecular transport phenomena
-
DOI 10.1002/aic.10309
-
P.J.A.M. Kerkhof, and M.A.M. Geboers Toward a unified theory of isotropic molecular transport phenomena AIChE J. 51 2005 79 121 (Pubitemid 40116344)
-
(2005)
AIChE Journal
, vol.51
, Issue.1
, pp. 79-121
-
-
Kerkhof, P.J.A.M.1
Geboers, M.A.M.2
-
130
-
-
27844596748
-
Modelling of multi-component gas flows in capillaries and porous solids
-
DOI 10.1016/j.ijheatmasstransfer.2005.07.034, PII S0017931005004904
-
J.B. Young, and B. Todd Modelling of multicomponent gas flows in capillaries and porous solids Int. J. Heat Mass Transfer 48 2005 5338 5353 (Pubitemid 41650250)
-
(2005)
International Journal of Heat and Mass Transfer
, vol.48
, Issue.25-26
, pp. 5338-5353
-
-
Young, J.B.1
Todd, B.2
-
131
-
-
0031198674
-
Multicomponent Diffusion and Reaction in Three-Dimensional Networks: General Kinetics
-
C. Rieckmann, and F.J. Keil Multicomponent diffusion and reaction in three-dimensional networks: general kinetics Ind. Eng. Chem. Res. 36 1997 3275 3281 (Pubitemid 127483355)
-
(1997)
Industrial and Engineering Chemistry Research
, vol.36
, Issue.8
, pp. 3275-3281
-
-
Rieckmann, C.1
Keil, F.J.2
-
133
-
-
0008492664
-
Consistent approximation in Newton-type decomposition methods
-
J.W. Schmidt, W. Hoyer, and Ch. Haufe Consistent approximation in Newton-type decomposition methods Numer. Math. 47 1985 413 425
-
(1985)
Numer. Math.
, vol.47
, pp. 413-425
-
-
Schmidt, J.W.1
Hoyer, W.2
Haufe, Ch.3
-
134
-
-
0342998245
-
Direct methods for solving sparse systems of linear equations
-
I.S. Duff Direct methods for solving sparse systems of linear equations SIAM J. Sci. Comput. 5 1982 605 619
-
(1982)
SIAM J. Sci. Comput.
, vol.5
, pp. 605-619
-
-
Duff, I.S.1
-
135
-
-
0032538651
-
Determination of the intracrystalline diffusion coefficients of alkanes in H-ZSM-5 zeolite by a transient technique using the temporal-analysis-of- products (TAP) reactor
-
DOI 10.1016/S0009-2509(98)00174-2, PII S0009250998001742
-
O.P. Keipert, and M. Baerns Determination of the intra crystalline diffusion coefficients of alkanes in H-ZSM-5 zeolite by transient technique using the temporal-analysis-of-products (TAP) reactor Chem. Eng. Sci. 53 1998 3623 3634 (Pubitemid 29118417)
-
(1998)
Chemical Engineering Science
, vol.53
, Issue.20
, pp. 3623-3634
-
-
Keipert, O.P.1
Baerns, M.2
-
136
-
-
0037019044
-
Modeling of fast pulse responses in the Multitrack: An advanced TAP reactor
-
DOI 10.1016/S0009-2509(02)00071-4, PII S0009250902000714
-
J.A. Delgado, T.A. Nijhuis, F. Kapteijn, and J.A. Moulijn Modeling of fast pulse responses in multitrack; an advanced TAP reactor Chem. Eng. Sci. 57 2002 1835 1847 (Pubitemid 34817214)
-
(2002)
Chemical Engineering Science
, vol.57
, Issue.11
, pp. 1835-1847
-
-
Delgado, J.A.1
Nijhuis, T.A.2
Kapteijn, F.3
Moulijn, J.A.4
-
137
-
-
0033613476
-
Modeling of the transient sorption and diffusion processes in microporous materials at low pressure
-
PII S0920586199001169, Recent Developments in Microkinetics Modelling of Catalytic Processes
-
T.A. Nijhuis, L.J.P. van den Broeke, J.J.G. Linders, M. Makkee, F. Kapteijn, and J.A. Moulijn Modeling of the transient sorption and diffusion processes in microporous materials at low pressure Catal. Today 53 1999 189 205 (Pubitemid 129588112)
-
(1999)
Catalysis Today
, vol.53
, Issue.2
, pp. 189-205
-
-
Nijhuis, T.A.1
Van Den Broeke, L.J.P.2
Linders, M.J.G.3
Makkee, M.4
Kapteijn, F.5
Moulijn, J.A.6
-
138
-
-
0000695782
-
Understanding modern molecular dynamics: Techniques and applications
-
M.E. Tuckerman, and G.J. Martyna Understanding modern molecular dynamics: techniques and applications J. Phys. Chem. B 104 2000 159 178
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 159-178
-
-
Tuckerman, M.E.1
Martyna, G.J.2
-
139
-
-
0034625286
-
Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers
-
M.E. Tuckerman, D.A. Yarne, S.O. Samuelson, A.L. Hughes, and G.H. Martyna Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers Comput. Phys. Comm. 128 2000 333 376
-
(2000)
Comput. Phys. Comm.
, vol.128
, pp. 333-376
-
-
Tuckerman, M.E.1
Yarne, D.A.2
Samuelson, S.O.3
Hughes, A.L.4
Martyna, G.H.5
-
144
-
-
81855185388
-
Multiscale modelling in computational heterogeneous catalysis
-
F.J. Keil Multiscale modelling in computational heterogeneous catalysis Top. Curr. Chem. 307 2012 69 108
-
(2012)
Top. Curr. Chem.
, vol.307
, pp. 69-108
-
-
Keil, F.J.1
-
145
-
-
13444288029
-
Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes
-
DOI 10.1021/jp046244d
-
K.D. Nielson, A.C.T. van Duin, J. Oxgaard, W.-Q. Deng, and W.A. Goddard III Development of the reax FF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes J. Phys. Chem. A 109 2005 493 499 (Pubitemid 40206807)
-
(2005)
Journal of Physical Chemistry A
, vol.109
, Issue.3
, pp. 493-499
-
-
Nielson, K.D.1
Van Duin, A.C.T.2
Oxgaard, J.3
Deng, W.-Q.4
Goddard III, W.A.5
-
146
-
-
33947440291
-
Atomic radii and interatomic distances in metals
-
L. Pauling Atomic radii and interatomic distances in metals J. Am. Chem. Soc. 69 1947 542 553
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 542-553
-
-
Pauling, L.1
-
147
-
-
37049102699
-
Molecular statistical calculation of thermodynamic adsorption characteristics using atom-atom approximation. 1. Adsorption of methane by zeolite NaX
-
A.G. Bezus, A.V. Kiselev, A.A. Lopathin, and P.Q.J. Du Molecular statistical calculation of thermodynamic adsorption characteristics using atom-atom approximation. 1. Adsorption of methane by zeolite NaX J. Chem. Soc. Faraday Trans. II 74 1978 367 379
-
(1978)
J. Chem. Soc. Faraday Trans. II
, vol.74
, pp. 367-379
-
-
Bezus, A.G.1
Kiselev, A.V.2
Lopathin, A.A.3
Du, P.Q.J.4
-
148
-
-
0001693970
-
Structure and dynamics of zeolites investigated by molecular dynamics
-
P. Demontis, and G. Suffritti Structure and dynamics of zeolites investigated by molecular dynamics Chem. Rev. 97 1997 2845 2878 (Pubitemid 127667403)
-
(1997)
Chemical Reviews
, vol.97
, Issue.8
, pp. 2845-2878
-
-
Demontis, P.1
Suffritti, G.B.2
-
149
-
-
37149020663
-
In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
-
DOI 10.1021/jp0746446
-
N.E.R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, and B. Smit In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems J. Phys. Chem. C 111 2007 17370 17381 (Pubitemid 350254072)
-
(2007)
Journal of Physical Chemistry C
, vol.111
, Issue.46
, pp. 17370-17381
-
-
Zimmermann, N.E.R.1
Jakobtorweihen, S.2
Beerdsen, E.3
Smit, B.4
Keil, F.J.5
-
151
-
-
36448998595
-
Theoretical foundations of dynamical Monte Carlo simulations
-
K.A. Fichthorn, and W.H. Weinberg Theoretical foundations of dynamical Monte Carlo simulations J. Chem. Phys. 95 1991 1090 1096
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 1090-1096
-
-
Fichthorn, K.A.1
Weinberg, W.H.2
-
153
-
-
0000392392
-
Surface diffusivity and the time correlation of concentration fluctuations
-
D.A. Reed, and G. Ehrlich Surface diffusivity and the time correlation of concentration fluctuations Surf. Sci. 105 1981 603 628
-
(1981)
Surf. Sci.
, vol.105
, pp. 603-628
-
-
Reed, D.A.1
Ehrlich, G.2
-
155
-
-
34248679614
-
Recent developments in the molecular modeling of diffusion in nanoporous materials
-
DOI 10.1080/08927020601156418, PII 778681922
-
D. Dubbeldam, and R.Q. Snurr Recent developments in the molecular modeling of diffusion in nanoporous materials Mol. Simul. 33 2007 305 325 (Pubitemid 46766460)
-
(2007)
Molecular Simulation
, vol.33
, Issue.4-5
, pp. 305-325
-
-
Dubbeldam, D.1
Snurr, R.Q.2
-
158
-
-
84859139085
-
Diffusion in porous crystalline materials
-
R. Krishna Diffusion in porous crystalline materials Chem. Soc. Rev. 41 2012 3099 3118
-
(2012)
Chem. Soc. Rev.
, vol.41
, pp. 3099-3118
-
-
Krishna, R.1
-
159
-
-
33746558049
-
Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations
-
D.S. Sholl Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations Acc. Chem. Res. 39 2006 403 411
-
(2006)
Acc. Chem. Res.
, vol.39
, pp. 403-411
-
-
Sholl, D.S.1
-
160
-
-
0344984229
-
Molecular dynamics simulations of self-diffusivities, corrected diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity
-
A.I. Skoulidas, and D.S. Sholl Molecular dynamics simulations of self-diffusivities, corrected diffusivities, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity J. Phys. Chem. A 107 2003 10132 10141
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 10132-10141
-
-
Skoulidas, A.I.1
Sholl, D.S.2
-
161
-
-
33144485459
-
Understanding diffusion in nanoporous materials
-
Paper 044501
-
E. Beerdsen, D. Dubbeldam, and B. Smit Understanding diffusion in nanoporous materials Phys. Rev. Lett. 96 2006 Paper 044501
-
(2006)
Phys. Rev. Lett.
, vol.96
-
-
Beerdsen, E.1
Dubbeldam, D.2
Smit, B.3
-
162
-
-
33751234937
-
Loading dependence of the diffusion coefficient of methane in nanoporous materials
-
DOI 10.1021/jp0641278
-
E. Beerdsen, D. Dubbeldam, and B. Smit Loading dependence of the diffusion coefficient of methane in nanoporous materials J. Phys. Chem. B 110 2006 22754 22772 (Pubitemid 44787605)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.45
, pp. 22754-22772
-
-
Beerdsen, E.1
Dubbeldanv, D.2
Sink, B.3
-
163
-
-
20544435423
-
Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
-
D. Dubbeldam, E. Beerdsen, T.J.H. Vlugt, and B. Smit Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory J. Chem. Phys. 122 2005
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Dubbeldam, D.1
Beerdsen, E.2
Vlugt, T.J.H.3
Smit, B.4
-
164
-
-
0029512476
-
Electronic factors determining the reactivity of metal surfaces
-
B. Hammer, and J.K. Nørskov Electronic factors determining the reactivity of metal surfaces Surf. Sci. 343 1995 211 220
-
(1995)
Surf. Sci.
, vol.343
, pp. 211-220
-
-
Hammer, B.1
Nørskov, J.K.2
-
165
-
-
0000447016
-
Catalysis by supported metals
-
M. Boudart Catalysis by supported metals Adv. Catal. 20 1969 153 166
-
(1969)
Adv. Catal.
, vol.20
, pp. 153-166
-
-
Boudart, M.1
-
166
-
-
0347026847
-
The catalytic combination of ethylene and hydrogen in the presence of metallic copper. III carbon monoxide as a catalyst poison
-
R.N. Pease, and L. Stewart The catalytic combination of ethylene and hydrogen in the presence of metallic copper. III carbon monoxide as a catalyst poison J. Am. Chem. Soc. 47 1925 1235 1240
-
(1925)
J. Am. Chem. Soc.
, vol.47
, pp. 1235-1240
-
-
Pease, R.N.1
Stewart, L.2
-
167
-
-
0001735735
-
Surface, catalytic and magnetic properties of small iron particles: I. Preparation and characterization of samples
-
M. Boudart, A. Delboville, J.A. Dumesic, S. Khammouma, and H. Topsoe Surface, catalytic and magnetic properties of small iron particles: I. Preparation and characterization of samples J. Catal. 37 1975 486 502
-
(1975)
J. Catal.
, vol.37
, pp. 486-502
-
-
Boudart, M.1
Delboville, A.2
Dumesic, J.A.3
Khammouma, S.4
Topsoe, H.5
-
169
-
-
52649157738
-
The nature of the active site in heterogeneous metal catalysis
-
J.K. Nørskov, T. Bligaard, B. Hvolbaek, F. Abild-Pedersen, I. Chorkendorff, and C.H. Christensen The nature of the active site in heterogeneous metal catalysis Chem. Soc. Rev. 37 2008 2163 2171
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 2163-2171
-
-
Nørskov, J.K.1
Bligaard, T.2
Hvolbaek, B.3
Abild-Pedersen, F.4
Chorkendorff, I.5
Christensen, C.H.6
-
170
-
-
1942436198
-
The Brønsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis
-
T. Bligaard, J.K. Nørskov, S. Dahl, J. Matthiesen, C.H. Christensen, and J. Sehested The Brønsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis J. Catal. 224 2004 206 217
-
(2004)
J. Catal.
, vol.224
, pp. 206-217
-
-
Bligaard, T.1
Nørskov, J.K.2
Dahl, S.3
Matthiesen, J.4
Christensen, C.H.5
Sehested, J.6
-
172
-
-
84859887603
-
Model catalysts: Simulating the complexities of heterogeneous catalysts
-
F. Gao, and D.W. Goodman Model catalysts: simulating the complexities of heterogeneous catalysts Annu. Rev. Phys. Chem. 63 2012 265 286
-
(2012)
Annu. Rev. Phys. Chem.
, vol.63
, pp. 265-286
-
-
Gao, F.1
Goodman, D.W.2
-
174
-
-
2642538526
-
Paradox of heterogeneous catalysis: Paradox or regularity?
-
V.E. Ostrovskii Paradox of heterogeneous catalysis: paradox or regularity? Ind. Eng. Chem. Res. 43 2004 3113 3126
-
(2004)
Ind. Eng. Chem. Res.
, vol.43
, pp. 3113-3126
-
-
Ostrovskii, V.E.1
-
175
-
-
34249869812
-
Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
-
Paper 204711
-
B. Ternel, H. Meskine, K. Reuter, M. Scheffler, and H. Metiu Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? J. Chem. Phys. 126 2007 Paper 204711
-
(2007)
J. Chem. Phys.
, vol.126
-
-
Ternel, B.1
Meskine, H.2
Reuter, K.3
Scheffler, M.4
Metiu, H.5
-
177
-
-
0034301715
-
Microkinetic simulation of catalytic reactions
-
P. Stoltze Microkinetic simulation of catalytic reactions Prog. Surf. Sci. 65 2000 65 150
-
(2000)
Prog. Surf. Sci.
, vol.65
, pp. 65-150
-
-
Stoltze, P.1
-
178
-
-
77249154060
-
Numerical methods for electronic structure calculations of materials
-
Y. Saad, J.R. Chelikousky, and S.M. Shontz Numerical methods for electronic structure calculations of materials SIAM Rev. 52 2010 3 54
-
(2010)
SIAM Rev.
, vol.52
, pp. 3-54
-
-
Saad, Y.1
Chelikousky, J.R.2
Shontz, S.M.3
-
179
-
-
77951679955
-
Novel computational methods for nanostructure electronic structure calculations
-
L.-W. Wang Novel computational methods for nanostructure electronic structure calculations Annu. Rev. Phys. Chem. 61 2010 19 39
-
(2010)
Annu. Rev. Phys. Chem.
, vol.61
, pp. 19-39
-
-
Wang, L.-W.1
-
180
-
-
43949099961
-
Advances in correlated electronic structure methods for solids, surfaces, and nanostructures
-
DOI 10.1146/annurev.physchem.59.032607.093528
-
P. Huang, and E.A. Carter Advances in correlated electronic structure methods for solids, surfaces, and nanostructures Annu. Rev. Phys. Chem. 59 2008 261 290 (Pubitemid 351703387)
-
(2008)
Annual Review of Physical Chemistry
, vol.59
, pp. 261-290
-
-
Huang, P.1
Carter, E.A.2
-
181
-
-
50149093649
-
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
-
J. Hafner Ab-initio simulations of materials using VASP: density-functional theory and beyond J. Comput. Chem. 29 2008 2044 2078
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 2044-2078
-
-
Hafner, J.1
-
182
-
-
38049123534
-
Orbital-dependent density functionals: Theory and applications
-
S. Kummel, and L. Kronik Orbital-dependent density functionals: theory and applications Rev. Modern Phys. 80 2008 3 60
-
(2008)
Rev. Modern Phys.
, vol.80
, pp. 3-60
-
-
Kummel, S.1
Kronik, L.2
-
183
-
-
35148863194
-
Applications of quantum chemical methods in zeolite science
-
P. Nachtigall, and J. Sauer Applications of quantum chemical methods in zeolite science Stud. Surf. Sci. Catal. 168 2007 701 736
-
(2007)
Stud. Surf. Sci. Catal.
, vol.168
, pp. 701-736
-
-
Nachtigall, P.1
Sauer, J.2
-
184
-
-
84855840055
-
Relativistic effects in chemistry: More common than you thought
-
P. Pyykkö Relativistic effects in chemistry: more common than you thought Annu. Rev. Phys. Chem. 63 2012 45 64
-
(2012)
Annu. Rev. Phys. Chem.
, vol.63
, pp. 45-64
-
-
Pyykkö, P.1
-
185
-
-
84860212536
-
Perspective: Relativistic effects
-
Paper 150902
-
J. Autschbach Perspective: relativistic effects J. Chem. Phys. 136 2012 Paper 150902
-
(2012)
J. Chem. Phys.
, vol.136
-
-
Autschbach, J.1
-
186
-
-
10644250257
-
Inhomogeneous electron gas
-
P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys. Rev. B 136 1964 864 871
-
(1964)
Phys. Rev. B
, vol.136
, pp. 864-871
-
-
Hohenberg, P.1
Kohn, W.2
-
187
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. A 140 1965 1133 1138
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.J.2
-
188
-
-
0000058492
-
εi in density functional theory
-
εi in density functional theory Phys. Rev. B 18 1978 7165 7168
-
(1978)
Phys. Rev. B
, vol.18
, pp. 7165-7168
-
-
Janak, J.F.1
-
189
-
-
84862907865
-
Challenges for density functional theory
-
A.J. Cohen, P. Mori-Sánchez, and W. Yang Challenges for density functional theory Chem. Rev. 112 2012 289 320
-
(2012)
Chem. Rev.
, vol.112
, pp. 289-320
-
-
Cohen, A.J.1
Mori-Sánchez, P.2
Yang, W.3
-
190
-
-
84865079302
-
Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
-
Paper 075422
-
A. Rudenko, F.J. Keil, M.I. Katsnelson, and A.I. Lichtenstein Adsorption of cobalt on graphene: electron correlation effects from a quantum chemical perspective Phys. Rev. B 86 2012 Paper 075422
-
(2012)
Phys. Rev. B
, vol.86
-
-
Rudenko, A.1
Keil, F.J.2
Katsnelson, M.I.3
Lichtenstein, A.I.4
-
191
-
-
84878585317
-
Accurate dispersion-corrected density functionals for general chemistry applications
-
P. Comba, Wiley-VCH Weinheim
-
L. Goerigk, and S. Grimme Accurate dispersion-corrected density functionals for general chemistry applications P. Comba, Modeling of Molecular Properties 2011 Wiley-VCH Weinheim 3 16
-
(2011)
Modeling of Molecular Properties
, pp. 3-16
-
-
Goerigk, L.1
Grimme, S.2
-
192
-
-
11944256577
-
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
-
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev. Modern Phys. 64 1992 1045 1097
-
(1992)
Rev. Modern Phys.
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
193
-
-
1242329035
-
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
-
DOI 10.1063/1.1323224
-
G. Henkelman, and H. Jónsson Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J. Chem. Phys. 113 2000 9978 9985 (Pubitemid 32076892)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.22
, pp. 9978-9985
-
-
Henkelman, G.1
Jonsson, H.2
-
194
-
-
0036696910
-
String method for the study of rare events
-
Paper 052301
-
W. E, W. Ren, and E. Vanden Eijnden String method for the study of rare events Phys. Rev. B 66 2002 Paper 052301
-
(2002)
Phys. Rev. B
, vol.66
-
-
Ren, W.1
Vanden Eijnden, E.2
-
195
-
-
2442486484
-
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
-
B. Peters, A. Heyden, A.T. Bell, and A. Chakraborty A growing string method for determining transition states: comparison to the nudged elastic band and string methods J. Chem. Phys. 120 2004 7877 7886
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7877-7886
-
-
Peters, B.1
Heyden, A.2
Bell, A.T.3
Chakraborty, A.4
-
196
-
-
84988122931
-
An algorithm for the location of transition states
-
J. Baker An algorithm for the location of transition states J. Comput. Chem. 7 1986 385 395
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 385-395
-
-
Baker, J.1
-
197
-
-
0000327364
-
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
-
G. Henkelman, and H. Jónsson A dimer method for finding saddle points on high-dimensional potential surfaces using only first derivatives J. Chem. Phys. 111 1999 7010 7022 (Pubitemid 129579526)
-
(1999)
Journal of Chemical Physics
, vol.111
, Issue.15
, pp. 7010-7022
-
-
Henkelman, G.1
Jonsson, H.2
-
198
-
-
29244462339
-
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
-
Paper 224101
-
A. Heyden, A.T. Bell, and F.J. Keil Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method J. Chem. Phys. 123 2005 Paper 224101
-
(2005)
J. Chem. Phys.
, vol.123
-
-
Heyden, A.1
Bell, A.T.2
Keil, F.J.3
-
204
-
-
0004165224
-
-
third ed. Harper & Row Publ. Cambridge
-
K.J. Laidler Chemical Kinetics third ed. 1987 Harper & Row Publ. Cambridge
-
(1987)
Chemical Kinetics
-
-
Laidler, K.J.1
-
207
-
-
84878594526
-
-
second ed. N.J.B. Green, Chemical Kinetics Elsevier Amsterdam
-
F.G. Helfferich Kinetics of Multistep Reactions second ed. N.J.B. Green, Chemical Kinetics vol. 40 2004 Elsevier Amsterdam 1 488
-
(2004)
Kinetics of Multistep Reactions
, vol.40
, pp. 1-488
-
-
Helfferich, F.G.1
-
208
-
-
77957191052
-
Entropy effects in hydrocarbon conversion reactions: Free energy integrations and transition path sampling
-
Paper 384201
-
T. Bucko, and J. Hafner Entropy effects in hydrocarbon conversion reactions: free energy integrations and transition path sampling J. Phys.: Condens. Matter 22 2010 Paper 384201
-
(2010)
J. Phys.: Condens. Matter
, vol.22
-
-
Bucko, T.1
Hafner, J.2
-
209
-
-
3042660129
-
A statistical method for identifying transition states in high dimensional problems
-
L.R. Pratt A statistical method for identifying transition states in high dimensional problems J. Chem. Phys. 85 1986 5045 5048
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 5045-5048
-
-
Pratt, L.R.1
-
210
-
-
77958595061
-
Trajectory-based rare event simulations
-
K.B. Lipkowitz, D.B. Boyd, Wiley New York
-
P.G. Bolhuis, and C. Dellago Trajectory-based rare event simulations K.B. Lipkowitz, D.B. Boyd, Reviews in Computational Chemistry, Vol. 27 2011 Wiley New York 111 210
-
(2011)
Reviews in Computational Chemistry, Vol. 27
, pp. 111-210
-
-
Bolhuis, P.G.1
Dellago, C.2
-
211
-
-
77951688892
-
Transition-path theory and path-finding algorithms for the study of rare events
-
W. E, and E. Vanden-Eijnden Transition-path theory and path-finding algorithms for the study of rare events Annu. Rev. Phys. Chem. 61 2010 391 420
-
(2010)
Annu. Rev. Phys. Chem.
, vol.61
, pp. 391-420
-
-
Vanden-Eijnden, E.1
-
212
-
-
0034726269
-
Applications of molecular modeling in heterogeneous catalysis research
-
L.J. Broadbelt, and R.Q. Snurr Applications of molecular modeling in heterogeneous catalysis research Appl. Catal. A 200 2000 23 46
-
(2000)
Appl. Catal. A
, vol.200
, pp. 23-46
-
-
Broadbelt, L.J.1
Snurr, R.Q.2
-
213
-
-
46349108619
-
A tailored strategy for PDE-based design of hierarchically structured porous catalysts
-
G. Wang, M.-O. Coppens, and C.R. Kleijn A tailored strategy for PDE-based design of hierarchically structured porous catalysts Int. J. Multiscale Comput. Eng. 6 2008 179 190
-
(2008)
Int. J. Multiscale Comput. Eng.
, vol.6
, pp. 179-190
-
-
Wang, G.1
Coppens, M.-O.2
Kleijn, C.R.3
-
214
-
-
0037191682
-
Recent developments on multiscale, hierarchical modeling of chemical reactors
-
DOI 10.1016/S1385-8947(02)00065-7, PII S1385894702000657, Catalytic Reaction and Reactor Engineering EuropaCat V Limerick Sept 2-7 2001
-
S. Raimondeau, and D.G. Vlachos Recent developments on multiscale, hierarchical modelling of chemical reactors Chem. Eng. J. 90 2002 3 23 (Pubitemid 36022035)
-
(2002)
Chemical Engineering Journal
, vol.90
, Issue.1-2
, pp. 3-23
-
-
Raimondeau, S.1
Vlachos, D.G.2
-
215
-
-
32644484370
-
A Review of Multiscale Analysis: Examples from Systems Biology, Materials Engineering, and Other Fluid-Surface Interacting Systems
-
DOI 10.1016/S0065-2377(05)30001-9, PII S0065237705300019
-
D.G. Vlachos A review of multiscale analysis: examples from systems biology, materials engineering, and other fluid-surface interacting systems Adv. Chem. Eng. 30 2005 1 61 (Pubitemid 43589062)
-
(2005)
Advances in Chemical Engineering
, vol.30
, pp. 1-61
-
-
Vlachos, D.G.1
-
216
-
-
80051665069
-
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
-
M. Salciccioli, M. Stamatakis, S. Caratzoulas, and D.G. Vlachos A review of multiscale modeling of metal-catalyzed reactions: mechanism development for complexity and emergent behavior Chem. Eng. Sci. 66 2011 4319 4355
-
(2011)
Chem. Eng. Sci.
, vol.66
, pp. 4319-4355
-
-
Salciccioli, M.1
Stamatakis, M.2
Caratzoulas, S.3
Vlachos, D.G.4
-
217
-
-
79959922953
-
The holistic strategy in multi-scale modeling
-
G.B. Marin, Elsevier Amsterdam
-
P.S. Chung, M.S. Jhon, and L.T. Biegler The holistic strategy in multi-scale modeling G.B. Marin, Advances in Chemical Engineering, Vol. 40 2011 Elsevier Amsterdam 59 118
-
(2011)
Advances in Chemical Engineering, Vol. 40
, pp. 59-118
-
-
Chung, P.S.1
Jhon, M.S.2
Biegler, L.T.3
-
218
-
-
84857201254
-
Multiscale modeling of reaction and diffusion in zeolites: From the molecular level to the reactor
-
N. Hansen, and F.J. Keil Multiscale modeling of reaction and diffusion in zeolites: from the molecular level to the reactor Soft Mater. 10 2012 179 201
-
(2012)
Soft Mater.
, vol.10
, pp. 179-201
-
-
Hansen, N.1
Keil, F.J.2
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