-
1
-
-
0003592910
-
-
4th ed., Elsevier, London
-
W. M. Meier, D. H. Olson, and C. Baerlocher, Atlas of Zeolite Structure Types, 4th ed., Elsevier, London, 1996
-
(1996)
Atlas of Zeolite Structure Types
-
-
Meier, W.M.1
Olson, D.H.2
Baerlocher, C.3
-
2
-
-
0001571769
-
Molecular Simulation of Adsorption and Diffusion in Zeolites
-
G. Ertl, H. Knozinger, and J. Weitkamp Eds., VCH Publishers, Weinheim
-
A. T. Bell, E. J. Maginn, and D. N. Theodorou, in Handbook of Heterogeneous Catalysis, G. Ertl, H. Knozinger, and J. Weitkamp, Eds., VCH Publishers, Weinheim, 1997, pp. 1165-1185. Molecular Simulation of Adsorption and Diffusion in Zeolites
-
(1997)
in Handbook of Heterogeneous Catalysis
, pp. 1165-1185
-
-
Bell, A.T.1
Maginn, E.J.2
Theodorou, D.N.3
-
3
-
-
0001693970
-
Structure and Dynamics of Zeolites Investigated by Molecular Dynamics
-
P. Demontis and G. B. Suffritti, Chem. Rev., 97, 2845 (1997). Structure and Dynamics of Zeolites Investigated by Molecular Dynamics
-
(1997)
Chem. Rev
, vol.97
, pp. 2845
-
-
Demontis, P.1
Suffritti, G.B.2
-
4
-
-
0031501123
-
Density Functional Theory of Zeolite Structure, Acidity, and Reactivity
-
J. B. Nicholas, Top. Catal, 4, 157 (1997). Density Functional Theory of Zeolite Structure, Acidity, and Reactivity
-
(1997)
Top. Catal
, vol.4
, pp. 157
-
-
Nicholas, J.B.1
-
5
-
-
0043043718
-
Quantum-Chemistry of Zeolite Acidity
-
R. A. van Santen, Catal. Today, 38, 377 (1997). Quantum-Chemistry of Zeolite Acidity
-
(1997)
Catal. Today
, vol.38
, pp. 377
-
-
van Santen, R.A.1
-
6
-
-
22244457887
-
The Molecular Basis of Zeolite Catalysis: A Review of Theoretical Simulations
-
S. P. Bates and R. A. van Santen, Adv. Catal, 42, 1 (1998). The Molecular Basis of Zeolite Catalysis: A Review of Theoretical Simulations
-
(1998)
Adv. Catal
, vol.42
, pp. 1
-
-
Bates, S.P.1
van Santen, R.A.2
-
7
-
-
0006588224
-
Lattice Energy and Free Energy Minimization of Zeolites
-
C. R. A. Catlow Ed., Academic Press, London
-
R. A. Jackson, S. C. Parker, and P. Tschaufeser, in Computer Modeling of Structure and Reactivity of Zeolites, C. R. A. Catlow, Ed., Academic Press, London, 1992, pp. 3-61. Lattice Energy and Free Energy Minimization of Zeolites
-
(1992)
in Computer Modeling of Structure and Reactivity of Zeolites
, pp. 3-61
-
-
Jackson, R.A.1
Parker, S.C.2
Tschaufeser, P.3
-
8
-
-
3142518607
-
Computer Simulation of the Structure, Thermochemistry and Dynamics of Adsorbed Molecules in Zeolites and Related Catalysts
-
C. R. A. Catlow Ed., Academic Press, London
-
A. K. Cheetham and J. D. Gale, in Computer Modeling of Structure and Reactivity of Zeolites, C. R. A. Catlow, Ed., Academic Press, London, 1992, pp. 63-78. Computer Simulation of the Structure, Thermochemistry and Dynamics of Adsorbed Molecules in Zeolites and Related Catalysts
-
(1992)
in Computer Modeling of Structure and Reactivity of Zeolites
, pp. 63-78
-
-
Cheetham, A.K.1
Gale, J.D.2
-
9
-
-
0005988552
-
Molecular Dynamics Studies on Zeolites
-
C. R. A. Catlow Ed., Academic Press, London
-
P. F. Demontis and G. Suffritti, in Computer Modeling of Structure and Reactivity of Zeolites, C. R. A. Catlow, Ed., Academic Press, London, 1992, pp. 79-132. Molecular Dynamics Studies on Zeolites
-
(1992)
in Computer Modeling of Structure and Reactivity of Zeolites
, pp. 79-132
-
-
Demontis, P.F.1
Suffritti, G.2
-
10
-
-
3943077059
-
Structure and Reactivity of Zeolite Catalysts: Atomistic Modeling Using Ab Initio Techniques
-
J. Sauer, Stud. Surf. Sci. Catal., 84, 2039 (1994). Structure and Reactivity of Zeolite Catalysts: Atomistic Modeling Using Ab Initio Techniques
-
(1994)
Stud. Surf. Sci. Catal
, vol.84
, pp. 2039
-
-
Sauer, J.1
-
11
-
-
84962367344
-
Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
J. Gao, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1996, Vol. 7, pp. 119-185. Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials
-
(1996)
in Reviews in Computational Chemistry
, vol.7
, pp. 119-185
-
-
Gao, J.1
-
12
-
-
85050535270
-
Optimization Methods in Computational Chemistry
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
T. Schlick, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1992, Vol. 3, pp. 1-71. Optimization Methods in Computational Chemistry
-
(1992)
in Reviews in Computational Chemistry
, vol.3
, pp. 1-71
-
-
Schlick, T.1
-
15
-
-
37849188347
-
Computational Approaches in Zeolite Structural Chemistry
-
J. M. Newsam, Stud. Surf. Sci. Catal., 102, 231 (1996). Computational Approaches in Zeolite Structural Chemistry
-
(1996)
Stud. Surf. Sci. Catal
, vol.102
, pp. 231
-
-
Newsam, J.M.1
-
16
-
-
37049082677
-
Postulated Mecha-nism for Faulting in Zeolite Beta
-
A. P. Stevens and P. A. Cox, J. Chem. Soc, Chem. Commun., 343 (1995). Postulated Mecha-nism for Faulting in Zeolite Beta
-
(1995)
J. Chem. Soc, Chem. Commun
, vol.343
-
-
Stevens, A.P.1
Cox, P.A.2
-
17
-
-
0027557588
-
Molecular Mechanics Studies on MFI-Type Zeolites: 3. The Monoclinic-Orthorhombic Phase Transition
-
E. de Vos Burchart, H. van Bekkum, and B. van de Graaf, Zeolites, 13, 212 (1993). Molecular Mechanics Studies on MFI-Type Zeolites: 3. The Monoclinic-Orthorhombic Phase Transition
-
(1993)
Zeolites
, vol.13
, pp. 212
-
-
de Vos Burchart, E.1
van Bekkum, H.2
van de Graaf, B.3
-
18
-
-
0347377266
-
Fluctuations in Zeolite Aperture Dimensions Simulated by Crystal Dynamics
-
M. W. Deem, J. M. Newsam, and J. A. Creighton, J. Am. Chem. Soc, 114, 7198 (1992). Fluctuations in Zeolite Aperture Dimensions Simulated by Crystal Dynamics
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 7198
-
-
Deem, M.W.1
Newsam, J.M.2
Creighton, J.A.3
-
19
-
-
0028392985
-
Molecular Dynamics Computer Study of Window Fluctuations in Zeolite A
-
K. S. Smirnov and D. Bougeard, Zeolites, 14, 203 (1994). Molecular Dynamics Computer Study of Window Fluctuations in Zeolite A
-
(1994)
Zeolites
, vol.14
, pp. 203
-
-
Smirnov, K.S.1
Bougeard, D.2
-
20
-
-
0142006759
-
Computer Simula-tion Study on Isomorphously Substituted Silicalites
-
K. S. Smirnov and M. V. Kudryashova, Microporous Mater., 5, 9 (1995). Computer Simula-tion Study on Isomorphously Substituted Silicalites
-
(1995)
Microporous Mater
, vol.5
, pp. 9
-
-
Smirnov, K.S.1
Kudryashova, M.V.2
-
21
-
-
0030242099
-
On the Origin of the Band at 960 cm"1 in the Vibrational Spectra of Ti-Substituted Zeolites
-
K. S. Smirnov and B. van de Graaf, Microporous Mater., 7, 133 (1996). On the Origin of the Band at 960 cm"1 in the Vibrational Spectra of Ti-Substituted Zeolites
-
(1996)
Microporous Mater
, vol.7
, pp. 133
-
-
Smirnov, K.S.1
van de Graaf, B.2
-
22
-
-
0030982373
-
Fe and B Substitution in ZSM-5 Zeolites: A Quantum-Mechanical Study
-
A. Chatterjee and A. K. Chandra, J. Mol. Catal. A, 119, 51 (1997). Fe and B Substitution in ZSM-5 Zeolites: A Quantum-Mechanical Study
-
(1997)
J. Mol. Catal. A
, vol.119
, pp. 51
-
-
Chatterjee, A.1
Chandra, A.K.2
-
23
-
-
0031209342
-
Computer Simulation Study of Aluminium Incorporation in the Microporous Titanosilicate ETS-10
-
M. E. Grillo and J. Carrazza, J. Phys. Chem. B, 101, 6749 (1997). Computer Simulation Study of Aluminium Incorporation in the Microporous Titanosilicate ETS-10
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 6749
-
-
Grillo, M.E.1
Carrazza, J.2
-
24
-
-
0031274167
-
Predicted Effects of Site-Specific Aluminium Substitution on the Framework Geometry and Unit Cell Dimensions of Zeolite ZSM-5 Materials
-
G. Ricchiardi and J. M. Newsam, J. Phys. Chem. B, 101, 9943 (1997). Predicted Effects of Site-Specific Aluminium Substitution on the Framework Geometry and Unit Cell Dimensions of Zeolite ZSM-5 Materials
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9943
-
-
Ricchiardi, G.1
Newsam, J.M.2
-
25
-
-
0003776330
-
-
Elsevier Science Publishers, Amsterdam
-
H. van Bekkum, E. M. Flanigen, and J. C. Jansen, Introduction to Zeolite Science and Practice, Elsevier Science Publishers, Amsterdam, 1991
-
(1991)
Introduction to Zeolite Science and Practice
-
-
van Bekkum, H.1
Flanigen, E.M.2
Jansen, J.C.3
-
26
-
-
0000696072
-
Coordination, Structure, and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An Ab Initio Study
-
A. J. M. de Man and J. Sauer, J. Phys. Chem., 100, 5025 (1996). Coordination, Structure, and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An Ab Initio Study
-
(1996)
J. Phys. Chem
, vol.100
, pp. 5025
-
-
de Man, A.J.1
Sauer, J.2
-
27
-
-
0000679619
-
Framework Composition of Titanium Silicalite-1
-
R. Millini, E. Previde Massara, G. Perego, and G. J. Bellussi, J. Catal, 137, 497 (1992). Framework Composition of Titanium Silicalite-1
-
(1992)
J. Catal
, vol.137
, pp. 497
-
-
Millini, R.1
Previde Massara, E.2
Perego, G.3
Bellussi, G.J.4
-
28
-
-
0000877202
-
Structural Properties of Titanium Sites in Ti-ZSM5
-
A. Jentys and C. R. A. Catlow, Catal. Lett., 22, 251 (1993). Structural Properties of Titanium Sites in Ti-ZSM5
-
(1993)
Catal. Lett
, vol.22
, pp. 251
-
-
Jentys, A.1
Catlow, C.R.A.2
-
29
-
-
0000370121
-
Ti Substitution in MFI Type Zeolites: A Quantum Mechanical Study
-
R. Millini, G. Perego, and K. Seiti, Stud. Surf. Sci. Catal, 84, 2123 (1994). Ti Substitution in MFI Type Zeolites: A Quantum Mechanical Study
-
(1994)
Stud. Surf. Sci. Catal
, vol.84
, pp. 2123
-
-
Millini, R.1
Perego, G.2
Seiti, K.3
-
30
-
-
0003033445
-
Selective T-Site Substitution as a Cause of the Anisotropy of Lattice Expansion in Titanosilicalite-1 Investigated by Molecular Dynamics and Computer Graphics
-
Y. Oumi, K. Matsuba, M. Kubo, T. Inui, and A. Miyamoto, Microporous Mater., 4, 53 (1995). Selective T-Site Substitution as a Cause of the Anisotropy of Lattice Expansion in Titanosilicalite-1 Investigated by Molecular Dynamics and Computer Graphics
-
(1995)
Microporous Mater
, vol.4
, pp. 53
-
-
Oumi, Y.1
Matsuba, K.2
Kubo, M.3
Inui, T.4
Miyamoto, A.5
-
31
-
-
0031276498
-
A Combination of the Monte Carlo Method and Molecular Mechanics Calculations: A Novel Way To Study the Ti(IV) Distribution in Titanium Silicalite-1
-
S. L. Njo, H. van Koningsveld, and B. van de Graaf, J. Phys. Chem. B, 101, 10065 (1997). A Combination of the Monte Carlo Method and Molecular Mechanics Calculations: A Novel Way To Study the Ti(IV) Distribution in Titanium Silicalite-1
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10065
-
-
Njo, S.L.1
van Koningsveld, H.2
van de Graaf, B.3
-
32
-
-
0001513815
-
Monte Carlo Simulation of the Si, Al Distribution in A-Type Zeolites
-
C. P. Herrero, J. Phys. Chem., 97, 3338 (1993). Monte Carlo Simulation of the Si, Al Distribution in A-Type Zeolites
-
(1993)
J. Phys. Chem
, vol.97
, pp. 3338
-
-
Herrero, C.P.1
-
33
-
-
0028336522
-
Studies of Mordenite by the Monte Carlo Method
-
D. Ding, P. Sun, Q. Jin, B. Li, and J. Wang, Zeolites, 14, 65 (1994). Studies of Mordenite by the Monte Carlo Method
-
(1994)
Zeolites
, vol.14
, pp. 65
-
-
Ding, D.1
Sun, P.2
Jin, Q.3
Li, B.4
Wang, J.5
-
34
-
-
0009280064
-
Number of Isolated Aluminium Atoms in the Framework of Dealuminated Acid Zeolites
-
P. Levitz, A. L. Blumenfeld, and J. J. Fripiat, Catal. Lett., 38, 11 (1996). Number of Isolated Aluminium Atoms in the Framework of Dealuminated Acid Zeolites
-
(1996)
Catal. Lett
, vol.38
, pp. 11
-
-
Levitz, P.1
Blumenfeld, A.L.2
Fripiat, J.J.3
-
35
-
-
0002443792
-
The Distribution of Aluminum in the Tetrahedra of Silicates and Aluminates
-
W. Loewenstein, Am. Mineral, 39, 92 (1954). The Distribution of Aluminum in the Tetrahedra of Silicates and Aluminates
-
(1954)
Am. Mineral
, vol.39
, pp. 92
-
-
Loewenstein, W.1
-
36
-
-
0000967271
-
Quantum-Chemical Justification of the Zeolite Acid Strength Measurement by Infrared Spectroscopy
-
M. V. Frash, M. A. Makarova, and A. M. Rigby, J. Phys. Chem. B, 101, 2116 (1997). Quantum-Chemical Justification of the Zeolite Acid Strength Measurement by Infrared Spectroscopy
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 2116
-
-
Frash, M.V.1
Makarova, M.A.2
Rigby, A.M.3
-
37
-
-
0030971281
-
Proton Affinity Diffferences in Zeolite: A DFT Study
-
A. K. Chandra, A. Goursot, and F. Fajula, J. Mol. Catal. A, 119, 45 (1997). Proton Affinity Diffferences in Zeolite: A DFT Study
-
(1997)
J. Mol. Catal. A
, vol.119
, pp. 45
-
-
Chandra, A.K.1
Goursot, A.2
Fajula, F.3
-
38
-
-
0031270824
-
Density Functional Theory Calculations of the Effects of Local Composition and Defect Structure on the Proton Affinity of H-ZSM-5
-
N. Gonzales, A. T. Bell, and A. K. Chakraborty, J. Phys. Chem. B, 101, 10058 (1997). Density Functional Theory Calculations of the Effects of Local Composition and Defect Structure on the Proton Affinity of H-ZSM-5
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10058
-
-
Gonzales, N.1
Bell, A.T.2
Chakraborty, A.K.3
-
39
-
-
0031272650
-
Predicting Absolute and Site-Specific Acidities for Zeolite Catalysts by a Combined Quantum MechanicsJ Interatomic Potential Function Approach
-
U. Eichler, M. Brandle, and J. Sauer, J. Phys. Chem., 101, 10035 (1997). Predicting Absolute and Site-Specific Acidities for Zeolite Catalysts by a Combined Quantum MechanicsJ Interatomic Potential Function Approach
-
(1997)
J. Phys. Chem
, vol.101
, pp. 10035
-
-
Eichler, U.1
Brandle, M.2
Sauer, J.3
-
40
-
-
0039831306
-
Combining Ab Initio Techniques with Analytical Potential Functions. A Study of Zeolite-Adsorbate Interactions for NH3 on H-Faujasite
-
M. Brandle and J. Sauer, J. Mol. Catal. A, 119, 19 (1997). Combining Ab Initio Techniques with Analytical Potential Functions. A Study of Zeolite-Adsorbate Interactions for NH3 on H-Faujasite
-
(1997)
J. Mol. Catal. A
, vol.119
, pp. 19
-
-
Brandle, M.1
Sauer, J.2
-
41
-
-
2242442324
-
HostJGuest Interactions and Femtosecond Scale Proton Exchange in a Zeolitic Cage
-
E. Fois and A. Gamba, J. Phys. Chem. B, 101, 4487 (1997). HostJGuest Interactions and Femtosecond Scale Proton Exchange in a Zeolitic Cage
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 4487
-
-
Fois, E.1
Gamba, A.2
-
42
-
-
0032501332
-
Synthesis and Characterization of Aluminium-Free Zeolite Titanium Beta Using Di(cyclohexylmethyl)dimethylammonium as a New and Selective Template
-
J. C. van der Waal, P. J. Kooyman, J. C. Jansen, and H. van Bekkum, Microporous Meso-porous Mater., 25, 43 (1998). Synthesis and Characterization of Aluminium-Free Zeolite Titanium Beta Using Di(cyclohexylmethyl)dimethylammonium as a New and Selective Template
-
(1998)
Microporous Meso-porous Mater
, vol.25
, pp. 43
-
-
van der Waal, J.C.1
Kooyman, P.J.2
Jansen, J.C.3
van Bekkum, H.4
-
43
-
-
33748604041
-
Prediction of Template Location Via a Combined Monte Carlo-Simulated Annealing Approach
-
A. P. Stevens, A. M. Gorman, C. M. Freeman, and P. A. Cox, J. Chem. Soc, Faraday Trans., 92, 2065 (1996). Prediction of Template Location Via a Combined Monte Carlo-Simulated Annealing Approach
-
(1996)
J. Chem. Soc, Faraday Trans
, vol.92
, pp. 2065
-
-
Stevens, A.P.1
Gorman, A.M.2
Freeman, C.M.3
Cox, P.A.4
-
44
-
-
0030997035
-
Designing Templates for the Synthesis of Microporous Solids Using De Novo Molecular Design Methods
-
D. J. Willock, D. W Lewis, C. R. A. Catlow, G. J. Hutchings, and J. M. Thomas, J. Mol. Catal. A, 119, 415 (1997). Designing Templates for the Synthesis of Microporous Solids Using De Novo Molecular Design Methods
-
(1997)
J. Mol. Catal. A
, vol.119
, pp. 415
-
-
Willock, D.J.1
Lewis, D.W.2
Catlow, C.R.A.3
Hutchings, G.J.4
Thomas, J.M.5
-
45
-
-
0031270886
-
Localiza-tion of Adsorbed Cyclohexane in the Acid Form of Zeolite Y. A Powder Neutron Diffraction and Computational Study
-
G. Vitale, C. F. Mellot, and A. K. Cheetham, J. Phys. Chem. B, 101, 9886 (1997). Localiza-tion of Adsorbed Cyclohexane in the Acid Form of Zeolite Y. A Powder Neutron Diffraction and Computational Study
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9886
-
-
Vitale, G.1
Mellot, C.F.2
Cheetham, A.K.3
-
46
-
-
11744375332
-
Sorption Thermodynamics, Siting, and Conformation of Long n-Alkanes in Silicalite as Predicted by Configurational-Bias Monte Carlo Integration
-
E. J. Maginn, A. T. Bell, and D. N. Theodorou, J. Phys. Chem., 99, 2057 (1995). Sorption Thermodynamics, Siting, and Conformation of Long n-Alkanes in Silicalite as Predicted by Configurational-Bias Monte Carlo Integration
-
(1995)
J. Phys. Chem
, vol.99
, pp. 2057
-
-
Maginn, E.J.1
Bell, A.T.2
Theodorou, D.N.3
-
47
-
-
0002824858
-
Computational Physics in Petrochemical Industry
-
B. Smit, Phys. Scripta, T66, 80 (1996). Computational Physics in Petrochemical Industry
-
(1996)
Phys. Scripta
, vol.T66
, pp. 80
-
-
Smit, B.1
-
48
-
-
2742523565
-
Simulation of Adsorption and Diffusion of Hydrocarbons in Zeolites
-
B. Smit, L. D. J. C. Loyens, and G. L. M. M. Verbist, Faraday Discuss., Chem Soc, 106, 93 (1997). Simulation of Adsorption and Diffusion of Hydrocarbons in Zeolites
-
(1997)
Faraday Discuss., Chem Soc
, vol.106
, pp. 93
-
-
Smit, B.1
Loyens, L.D.J.C.2
Verbist, G.L.M.M.3
-
49
-
-
2742531289
-
Grand Canonical Monte Carlo Simulations of Adsorption of Mixtures of Xylene Molecules in Faujasite Zeolites
-
V. Lachet, A. Boutin, B. Tavitian, and A. H. Fuchs, Faraday Discuss. Chem. Soc, 106, 307 (1997). Grand Canonical Monte Carlo Simulations of Adsorption of Mixtures of Xylene Molecules in Faujasite Zeolites
-
(1997)
Faraday Discuss. Chem. Soc
, vol.106
, pp. 307
-
-
Lachet, V.1
Boutin, A.2
Tavitian, B.3
Fuchs, A.H.4
-
50
-
-
0001406476
-
Analytical Theory of Benzene Diffusion in Na-Y Zeolite
-
S. M. Auerbach, J. Chem. Phys., 106, 7810 (1997). Analytical Theory of Benzene Diffusion in Na-Y Zeolite
-
(1997)
J. Chem. Phys
, vol.106
, pp. 7810
-
-
Auerbach, S.M.1
-
51
-
-
43949161307
-
Computer-Assisted Screening of Zeolite Catalysts for the Selective Isopropylation of Naphthalene
-
J. A. Horsley, J. D. Fellmann, E. G. Derouane, and C. M. Freeman, J. Catal., 147, 231 (1994). Computer-Assisted Screening of Zeolite Catalysts for the Selective Isopropylation of Naphthalene
-
(1994)
J. Catal
, vol.147
, pp. 231
-
-
Horsley, J.A.1
Fellmann, J.D.2
Derouane, E.G.3
Freeman, C.M.4
-
52
-
-
36448998595
-
Theoretical Founda-tions of Dynamical Monte Carlo Simulations
-
K. A. Fichthorn and W. H. Weinberg, J. Chem. Phys., 95, 1090 (1991). Theoretical Founda-tions of Dynamical Monte Carlo Simulations
-
(1991)
J. Chem. Phys
, vol.95
, pp. 1090
-
-
Fichthorn, K.A.1
Weinberg, W.H.2
-
53
-
-
0031276045
-
Diffusion and Aromatic Molecules in Zeolite NaY. 2. Dynamical Corrections
-
T. Mosell, G. Schrimpf, and J. Brickmann, J. Phys. Chem. B, 101, 9485 (1997). Diffusion and Aromatic Molecules in Zeolite NaY. 2. Dynamical Corrections
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9485
-
-
Mosell, T.1
Schrimpf, G.2
Brickmann, J.3
-
54
-
-
0000490258
-
Activated Diffusion of Benzene in NaY Zeolite: Rate Constants from Transition State Theory with Dynamical Corrections
-
F. Jousse and S. M. Auerbach, J. Chem. Phys., 107, 9629 (1997). Activated Diffusion of Benzene in NaY Zeolite: Rate Constants from Transition State Theory with Dynamical Corrections
-
(1997)
J. Chem. Phys
, vol.107
, pp. 9629
-
-
Jousse, F.1
Auerbach, S.M.2
-
55
-
-
0031208595
-
Molecular Dynamics Simulations of Alkanes in the Zeolite Silicalite: Evidence for Resonant Diffusion Effects
-
R. C. Runnebaum and E. J. Maginn, J. Phys. Chem. B, 101, 6394 (1997). Molecular Dynamics Simulations of Alkanes in the Zeolite Silicalite: Evidence for Resonant Diffusion Effects
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 6394
-
-
Runnebaum, R.C.1
Maginn, E.J.2
-
56
-
-
0000033793
-
Ab Initio Molecular Dynamics Calculations to Study Catalysis
-
K. Schwarz, E. Nusterer, P. Margl, and P. E. Blochl, Int. J. Quant. Chem., 61, 369 (1997). Ab Initio Molecular Dynamics Calculations to Study Catalysis
-
(1997)
Int. J. Quant. Chem
, vol.61
, pp. 369
-
-
Schwarz, K.1
Nusterer, E.2
Margl, P.3
Blochl, P.E.4
-
57
-
-
0032512483
-
Dynamical Observation of the Catalytic Activiation of Methanol in Zeolites
-
I. Stich, J. D. Gale, K. Terakura, and M. C. Payne, Chem. Phys. Lett., 283, 402 (1998). Dynamical Observation of the Catalytic Activiation of Methanol in Zeolites
-
(1998)
Chem. Phys. Lett
, vol.283
, pp. 402
-
-
Stich, I.1
Gale, J.D.2
Terakura, K.3
Payne, M.C.4
-
58
-
-
0031525578
-
Quantum Chemical Studies of Zeolite Proton Catalyzed Reactions
-
S. R. Blaszkowski and R. A. van Santen, Top. Catal., 4, 145 (1997). Quantum Chemical Studies of Zeolite Proton Catalyzed Reactions
-
(1997)
Top. Catal
, vol.4
, pp. 145
-
-
Blaszkowski, S.R.1
van Santen, R.A.2
-
59
-
-
0031551260
-
Density Functional and Hartree-Fock Calculations on the Cyclopropane Ring Intermediates Involved in the Zeolite-Catalyzed Skeletal Isomerization of Hydrocarbons and in the Carbon Isotope Scrambling in 2-Propyl Cation
-
M. V. Frash, V. B. Kanzansky, A. M. Rigby, and R. A. van Santen, J. Phys. Chem. B, 101, 5346 (1997). Density Functional and Hartree-Fock Calculations on the Cyclopropane Ring Intermediates Involved in the Zeolite-Catalyzed Skeletal Isomerization of Hydrocarbons and in the Carbon Isotope Scrambling in 2-Propyl Cation
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 5346
-
-
Frash, M.V.1
Kanzansky, V.B.2
Rigby, A.M.3
van Santen, R.A.4
-
60
-
-
0031207007
-
Cu-Dinitrosyl Species in Zeolites: A Density Functional Molecular Cluster Study
-
R. Ramprasad, K. C. Hass, W. F. Schneider, and J. B. Adams, J. Phys. Chem. B, 101, 6903 (1997). Cu-Dinitrosyl Species in Zeolites: A Density Functional Molecular Cluster Study
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 6903
-
-
Ramprasad, R.1
Hass, K.C.2
Schneider, W.F.3
Adams, J.B.4
-
61
-
-
0000442922
-
Computer Modeling of the Active-Site Configurations Within the NO Decomposition Catalyst Cu-ZSM-5
-
D. C. Sayle, C. R. A. Catlow, J. D. Gale, M. A. Perrin, and P. Nortier, J. Phys. Chem. A, 101, 3331 (1997). Computer Modeling of the Active-Site Configurations Within the NO Decomposition Catalyst Cu-ZSM-5
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3331
-
-
Sayle, D.C.1
Catlow, C.R.A.2
Gale, J.D.3
Perrin, M.A.4
Nortier, P.5
-
62
-
-
0031561288
-
Active Site Structure of CuJZSM-5: Computational Study
-
K. Teraishi, M. Ishida, J. Irisawa, M. Kume, Y. Takahashi, T. Nakano, H. Nakamura, and A. Miyamoto, J. Phys. Chem. B, 101, 8079 (1997). Active Site Structure of CuJZSM-5: Computational Study
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 8079
-
-
Teraishi, K.1
Ishida, M.2
Irisawa, J.3
Kume, M.4
Takahashi, Y.5
Nakano, T.6
Nakamura, H.7
Miyamoto, A.8
-
63
-
-
0031237455
-
Theoretical Studies of CO and NO Adsorption on Cu+-ZSM-5 Zeolite
-
H. V. Brand, A. Redondo, and P. J. Hay, J. Phys. Chem. B, 101, 7691 (1997). Theoretical Studies of CO and NO Adsorption on Cu+-ZSM-5 Zeolite
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 7691
-
-
Brand, H.V.1
Redondo, A.2
Hay, P.J.3
-
66
-
-
85019709317
-
Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
D. Feller and E. R. Davidson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 1-43. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
-
(1990)
in Reviews in Computational Chemistry
, vol.1
, pp. 1-43
-
-
Feller, D.1
Davidson, E.R.2
-
67
-
-
0004844334
-
Basis Set Superposition Errors: Theory and Practice
-
K. B. Lipkowitz and D. B. Boyd Eds., Wiley-VCH, New York
-
N. R. Kestner and J. E. Combariza, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 99-132. Basis Set Superposition Errors: Theory and Practice
-
(1999)
in Reviews in Computational Chemistry
, vol.13
, pp. 99-132
-
-
Kestner, N.R.1
Combariza, J.E.2
-
68
-
-
84962534251
-
Applications of Post-Hartree-Fock Methods: A Tutorial, (b) T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 65-169. Applications of Post-Hartree-Fock Methods: A Tutorial, (b) T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry
-
(1994)
in Reviews in Computational Chemistry
, vol.5
, pp. 65-169
-
-
Bartlett, R.J.1
Stanton, J.F.2
-
69
-
-
0002419099
-
An Introduction to Coupled Cluster Theory for Computational Chemists
-
Wiley-VCH, New York
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 14, pp. 33-136. An Introduction to Coupled Cluster Theory for Computational Chemists
-
(1999)
, vol.14
, pp. 33-136
-
-
Lipkowitz, K.B.1
Boyd, D.B.2
-
71
-
-
85050534684
-
An Introduction to Density Functional Theory
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 187-216. An Introduction to Density Functional Theory
-
(1995)
in Reviews in Computational Chemistry
, vol.7
, pp. 187-216
-
-
Bartolotti, L.J.1
Flurchick, K.2
-
72
-
-
10644250257
-
Inhomogeneous Electron Gas
-
P. Hohenberg and W. Kohn, Pbys. Rev. B, 136, 864 (1964). Inhomogeneous Electron Gas
-
(1964)
Pbys. Rev. B
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
73
-
-
0042113153
-
Self-Consistent Equations Includ-ing Exchange and Correlation Effects
-
W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133 (1965). Self-Consistent Equations Includ-ing Exchange and Correlation Effects
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
74
-
-
19644397033
-
Density Functional Methods in Biomolecular Modeling
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH, New York
-
A. St-Amant, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York, 1995, Vol. 7, pp. 217-259. Density Functional Methods in Biomolecular Modeling
-
(1995)
in Reviews in Computational Chemistry
, vol.7
, pp. 217-259
-
-
St-Amant, A.1
-
75
-
-
85050528342
-
Semiempirical Molecular Orbital Methods
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
J. J. P. Stewart, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 45-81. Semiempirical Molecular Orbital Methods
-
(1990)
in Reviews in Computational Chemistry
, vol.1
, pp. 45-81
-
-
Stewart, J.J.P.1
-
76
-
-
0000474420
-
Semiempirical Molecular Orbital Methods
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
M. C. Zerner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 313-365. Semiempirical Molecular Orbital Methods
-
(1991)
in Reviews in Computational Chemistry
, vol.2
, pp. 313-365
-
-
Zerner, M.C.1
-
77
-
-
0342876686
-
Elec-tronegativity Equalization Method for the Calculation of Atomic Charges in Molecules
-
W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc, 108, 4315 (1986). Elec-tronegativity Equalization Method for the Calculation of Atomic Charges in Molecules
-
(1986)
J. Am. Chem. Soc
, vol.108
, pp. 4315
-
-
Mortier, W.J.1
Ghosh, S.K.2
Shankar, S.3
-
79
-
-
0037693076
-
Investigation of Supramolecular Systems by a Combination of the Electronegativity Equalization Method and a Monte Carlo Simulation Technique
-
H. Toufar, B. G. Baekelandt, G. O. A. Janssens, W. J. Mortier, and R. A. Schoonheydt. J. Phys. Chem., 99, 13876 (1995). Investigation of Supramolecular Systems by a Combination of the Electronegativity Equalization Method and a Monte Carlo Simulation Technique
-
(1995)
J. Phys. Chem
, vol.99
, pp. 13876
-
-
Toufar, H.1
Baekelandt, B.G.2
Janssens, G.O.A.3
Mortier, W.J.4
Schoonheydt, R.A.5
-
80
-
-
0041555242
-
Electronic Population Analysis on LCAO-MO Molecular Wave Functions. IV Bonding and Antibonding in LCAO and Valence-Bond Theories
-
R. S. Mulliken, J. Chem. Phys., 23, 2343 (1955). Electronic Population Analysis on LCAO-MO Molecular Wave Functions. IV Bonding and Antibonding in LCAO and Valence-Bond Theories
-
(1955)
J. Chem. Phys
, vol.23
, pp. 2343
-
-
Mulliken, R.S.1
-
81
-
-
0032530991
-
Extending and Simplifying the Electronegativity Equalization Method
-
S. L. Njo, J. Fan, and B. van de Graaf, J. Mol. Catal. A, 134, 79 (1998). Extending and Simplifying the Electronegativity Equalization Method
-
(1998)
J. Mol. Catal. A
, vol.134
, pp. 79
-
-
Njo, S.L.1
Fan, J.2
van de Graaf, B.3
-
82
-
-
0034424016
-
The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials
-
K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
-
M. M. Francl and L. E. Chirlian, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, Vol. 14, pp. 1-31. The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials
-
in Reviews in Computational Chemistry
, vol.14
, pp. 1-31
-
-
Francl, M.M.1
Chirlian, L.E.2
-
83
-
-
0000124974
-
The EEM Approach to Chemical Hardness in Molecules and Solids: Fundamentals and Applications
-
B. G. Baekelandt, W. J. Mortier, and R. A. Schoonheydt, Struct. Bonding, 80, 187 (1992). The EEM Approach to Chemical Hardness in Molecules and Solids: Fundamentals and Applications
-
(1992)
Struct. Bonding
, vol.80
, pp. 187
-
-
Baekelandt, B.G.1
Mortier, W.J.2
Schoonheydt, R.A.3
-
84
-
-
0002039414
-
Acidity and Basicity Concepts: The Density Functional View Point Based on an Atom-in-Molecules Sensitivity Analysis-A Tutorial
-
J. Fraissard and L. Petrakis Eds., NATO ASI Series C444, Kluwer Academic Publishers, New York
-
B. G. Baekelandt, G. O. A. Janssens, W. J. Mortier, H. Toufar, and R. A. Schoonheydt, in Acidity and Basicity in Solids, J. Fraissard and L. Petrakis, Eds., NATO ASI Series C444, Kluwer Academic Publishers, New York, 1994, pp. 95-127. Acidity and Basicity Concepts: The Density Functional View Point Based on an Atom-in-Molecules Sensitivity Analysis-A Tutorial
-
(1994)
in Acidity and Basicity in Solids
, pp. 95-127
-
-
Baekelandt, B.G.1
Janssens, G.O.A.2
Mortier, W.J.3
Toufar, H.4
Schoonheydt, R.A.5
-
85
-
-
33748481964
-
Charge Equilibration for Molecular Dynamics Simulations
-
A. K. Rappe and W. A. Goddard III, J. Phys. Chem., 95, 3358 (1991). Charge Equilibration for Molecular Dynamics Simulations
-
(1991)
J. Phys. Chem
, vol.95
, pp. 3358
-
-
Rappe, A.K.1
Goddard, W.A.2
-
86
-
-
0032530507
-
Semi-Empirical Atomic Charges for Use in Computational Chemistry of Molecular Sieves
-
J. N. Louwen and E. T. C. Vogt, J. Mol. Catal. A, 134, 63 (1998). Semi-Empirical Atomic Charges for Use in Computational Chemistry of Molecular Sieves
-
(1998)
J. Mol. Catal. A
, vol.134
, pp. 63
-
-
Louwen, J.N.1
Vogt, E.T.C.2
-
87
-
-
32644468949
-
Molecular Dynamics Studies on Zeolites. 3. Dehydrated Zeolite A
-
P. Demontis, G. B. Suffritti, S. Quartieri, E. S. Fois, and A. Gamba, J. Phys. Chem., 92, 867 (1988). Molecular Dynamics Studies on Zeolites. 3. Dehydrated Zeolite A
-
(1988)
J. Phys. Chem
, vol.92
, pp. 867
-
-
Demontis, P.1
Suffritti, G.B.2
Quartieri, S.3
Fois, E.S.4
Gamba, A.5
-
88
-
-
0008135048
-
Atom Pair Potential for Molecular Dynamics Simulations of Structural and Dynamical Properties of Aluminosilicates: Test on Silicalite and Anhydrous Na-A and Ca-A Zeolites and Comparison with Experimental Data
-
P. Demontis, G. B. Suffritti, S. Bordiga, and R. Buzzoni, J. Chem. Soc, Faraday Trans., 91, 525 (1995). Atom Pair Potential for Molecular Dynamics Simulations of Structural and Dynamical Properties of Aluminosilicates: Test on Silicalite and Anhydrous Na-A and Ca-A Zeolites and Comparison with Experimental Data
-
(1995)
J. Chem. Soc, Faraday Trans
, vol.91
, pp. 525
-
-
Demontis, P.1
Suffritti, G.B.2
Bordiga, S.3
Buzzoni, R.4
-
89
-
-
25044475823
-
Interatomic Force Fields for Silicas, Aluminophosphates, and Zeolites: Derivation Based on Ab Initio Calculations
-
G. J. Kramer, N. P. Farragher, B. W. H. van Beest, and R. A. van Santen, Phys. Rep. B, 43, 5068 (1991). Interatomic Force Fields for Silicas, Aluminophosphates, and Zeolites: Derivation Based on Ab Initio Calculations
-
(1991)
Phys. Rep. B
, vol.43
, pp. 5068
-
-
Kramer, G.J.1
Farragher, N.P.2
van Beest, B.W.H.3
van Santen, R.A.4
-
90
-
-
0001380746
-
Zeolites Versus Aluminosilicate Clusters: The Validity of a Local Description
-
G. J. Kramer, A. J. M. de Man, and R. A. van Santen, J. Am. Chem. Soc, 113, 6435 (1991). Zeolites Versus Aluminosilicate Clusters: The Validity of a Local Description
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 6435
-
-
Kramer, G.J.1
de Man, A.J.M.2
van Santen, R.A.3
-
91
-
-
37049096909
-
Interatomic Potentials for Si02
-
M. L. Sanders, M. Leslie, and C. R. A. Catlow, J. Chem. Soc, Chem. Commun., 1271 (1984). Interatomic Potentials for Si02
-
(1984)
J. Chem. Soc, Chem. Commun
, pp. 1271
-
-
Sanders, M.L.1
Leslie, M.2
Catlow, C.R.A.3
-
92
-
-
84948504719
-
Computer Simulation Studies of Zeolites Structure
-
R. A. Jackson and C. R. A. Catlow, Mol. Simul, 1, 207 (1988). Computer Simulation Studies of Zeolites Structure
-
(1988)
Mol. Simul
, vol.1
, pp. 207
-
-
Jackson, R.A.1
Catlow, C.R.A.2
-
93
-
-
37049070447
-
Delft Molecular Mechanics: A New Approach to Hydrocarbon Force Fields. Inclusion of a Geometry-Dependent Charge Calculation
-
A. C. T. van Duin, J. M. A. Baas, and B. van de Graaf, J. Chem. Soc, Faraday Trans., 90, 2881 (1994). Delft Molecular Mechanics: A New Approach to Hydrocarbon Force Fields. Inclusion of a Geometry-Dependent Charge Calculation
-
(1994)
J. Chem. Soc, Faraday Trans
, vol.90
, pp. 2881
-
-
van Duin, A.C.1
Baas, J.M.A.2
van de Graaf, B.3
-
94
-
-
0001586289
-
Molecular Mechanics Force Fields for Tertiary Carbocations
-
A. C. T. van Duin, J. M. A. Baas, and B. van de Graaf, J. Chem. Soc, Faraday Trans., 92, 353 (1996). Molecular Mechanics Force Fields for Tertiary Carbocations
-
(1996)
J. Chem. Soc, Faraday Trans
, vol.92
, pp. 353
-
-
van Duin, A.C.1
Baas, J.M.A.2
van de Graaf, B.3
-
95
-
-
0001312521
-
Molecular Modeling of Zeolite Structure. 2. Structure and Dynamics of Silica Sodalite and Silicalite Force Field
-
J. B. Nicholas, A. J. Hopfinger, F. R. Trouw, and L. E. Iton, J. Am. Chem. Soc, 113, 4792 (1991). Molecular Modeling of Zeolite Structure. 2. Structure and Dynamics of Silica Sodalite and Silicalite Force Field
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 4792
-
-
Nicholas, J.B.1
Hopfinger, A.J.2
Trouw, F.R.3
Iton, L.E.4
-
96
-
-
0026820052
-
A Consistent Molecular Mechanics Force Field for All-Silica Zeolites
-
E. de Vos Burchart, V. A. Verheij, H. van Bekkum, and B. van de Graaf, Zeolites, 12, 183, (1992). A Consistent Molecular Mechanics Force Field for All-Silica Zeolites
-
(1992)
Zeolites
, vol.12
, pp. 183
-
-
de Vos Burchart, E.1
Verheij, V.A.2
van Bekkum, H.3
van de Graaf, B.4
-
97
-
-
0000506949
-
A Consistent Molecular Mechanics Force Field for Aluminophosphates
-
E. de Vos Burchart, E. T. C. Vogt, H. van Bekkum, and B. van de Graaf, J. Chem. Soc, Faraday Trans., 88, 2761 (1992). A Consistent Molecular Mechanics Force Field for Aluminophosphates
-
(1992)
J. Chem. Soc, Faraday Trans
, vol.88
, pp. 2761
-
-
de Vos Burchart, E.1
Vogt, E.T.C.2
van Bekkum, H.3
van de Graaf, B.4
-
99
-
-
36749108147
-
Vibrational Normal Modes of Si02.1, a and B Quartz
-
J. Etchepare, M. Merian, and L. Smetankine, J. Chem. Phys., 60, 1873 (1974). Vibrational Normal Modes of Si02.1, a and B Quartz
-
(1974)
J. Chem. Phys
, vol.60
, pp. 1873
-
-
Etchepare, J.1
Merian, M.2
Smetankine, L.3
-
100
-
-
0000091401
-
Computer Simulation and Interpretation of the Infrared and Raman Spectra of Sodalite Frameworks
-
J. A. Creighton, H. W. Deckman, and J. M. Newsam, J. Phys. Chem., 98, 448 (1994). Computer Simulation and Interpretation of the Infrared and Raman Spectra of Sodalite Frameworks
-
(1994)
J. Phys. Chem
, vol.98
, pp. 448
-
-
Creighton, J.A.1
Deckman, H.W.2
Newsam, J.M.3
-
101
-
-
33751157886
-
H8Si8Oi2: A Model for the Vibrational Structure of Zeolite A
-
M. Bartsch, P. Bornhauser, G. Calzaferri, and R. Imhof, J. Phys. Chem., 98, 2817 (1994). H8Si8Oi2: A Model for the Vibrational Structure of Zeolite A
-
(1994)
J. Phys. Chem
, vol.98
, pp. 2817
-
-
Bartsch, M.1
Bornhauser, P.2
Calzaferri, G.3
Imhof, R.4
-
102
-
-
0000936593
-
Molecular Dynamics Study of the Vibrational Spectra of Siliceous Zeolites Built from Sodalite Cages
-
K. S. Smirnov and D. Bougeard, J. Phys. Chem., 97, 9434 (1993). Molecular Dynamics Study of the Vibrational Spectra of Siliceous Zeolites Built from Sodalite Cages
-
(1993)
J. Phys. Chem
, vol.97
, pp. 9434
-
-
Smirnov, K.S.1
Bougeard, D.2
-
103
-
-
21344491519
-
Vibrational Spectra of Cation-Exchanged Zeolite A. Experimental and Molecular Dynamics Study
-
K. S. Smirnov, M. Le Maire, C. Bremard, and D. Bougeard, Chem. Phys., 179, 445 (1994). Vibrational Spectra of Cation-Exchanged Zeolite A. Experimental and Molecular Dynamics Study
-
(1994)
Chem. Phys
, vol.179
, pp. 445
-
-
Smirnov, K.S.1
Le Maire, M.2
Bremard, C.3
Bougeard, D.4
-
104
-
-
9144240095
-
DREIDING: A Generic Force Field for Molecular Simulations
-
S. L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem., 94, 8897 (1990). DREIDING: A Generic Force Field for Molecular Simulations
-
(1990)
J. Phys. Chem
, vol.94
, pp. 8897
-
-
Mayo, S.L.1
Olafson, B.D.2
Goddard, W.A.3
-
105
-
-
0001772690
-
New Approaches to Empirical Force Fields
-
K. B. Lipkowitz and D. B. Boyd Eds., VCH Publishers, New York
-
U. Dinur and A. T. Hagler, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 99-164. New Approaches to Empirical Force Fields
-
(1991)
in Reviews in Computational Chemistry
, vol.2
, pp. 99-164
-
-
Dinur, U.1
Hagler, A.T.2
-
106
-
-
0040266701
-
Interatomic Potentials for Zeolites. Derivation of an Ab Initio Shell Model Potential
-
J. Weitkamp, H. G. Karge, H. Pfeifer, and W. Holderich Eds., Elsevier Science Publishers, Amsterdam
-
K. de Boer, A. P. J. Jansen, and R. A. van Santen, in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H. G. Karge, H. Pfeifer, and W. Holderich, Eds., Elsevier Science Publishers, Amsterdam, 1994, pp. 2083-2087. Interatomic Potentials for Zeolites. Derivation of an Ab Initio Shell Model Potential
-
(1994)
in Zeolites and Related Microporous Materials: State of the Art 1994
, pp. 2083-2087
-
-
de Boer, K.1
Jansen, A.P.J.2
van Santen, R.A.3
-
107
-
-
0001840684
-
Ab Initio Approach to the Development of Interatomic Potentials for the Shell Model of Silica Polymorphs
-
K. de Boer, A. P. J. Jansen, and R. A. van Santen, Chem. Phys. Lett., 223, 46 (1994). Ab Initio Approach to the Development of Interatomic Potentials for the Shell Model of Silica Polymorphs
-
(1994)
Chem. Phys. Lett
, vol.223
, pp. 46
-
-
de Boer, K.1
Jansen, A.P.J.2
van Santen, R.A.3
-
108
-
-
0028312793
-
Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 1. Dense and Microporous Silica
-
J.-R. Hill and J. Sauer, J. Phys. Chem., 98, 1238 (1994). Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 1. Dense and Microporous Silica
-
(1994)
J. Phys. Chem
, vol.98
, pp. 1238
-
-
Hill, J.-R.1
Sauer, J.2
-
109
-
-
33751156528
-
Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 2. Aluminosilicates
-
J.-R. Hill and J. Sauer, J. Phys. Chem., 99, 9536 (1995). Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 2. Aluminosilicates
-
(1995)
J. Phys. Chem
, vol.99
, pp. 9536
-
-
Hill, J.-R.1
Sauer, J.2
-
110
-
-
1642317624
-
Potential Functions for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates
-
K.-P. Schroder and J. Sauer, J. Phys. Chem., 100, 11043 (1996). Potential Functions for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates
-
(1996)
J. Phys. Chem
, vol.100
, pp. 11043
-
-
Schroder, K.-P.1
Sauer, J.2
-
111
-
-
0030532273
-
Ab Initio Generalized Force Field for Zeolite Modeling. 1. Siliceous Zeolites
-
V. A. Ermoshin, K. S. Smirnov, and D. Bougeard, Chem. Phys., 202, 53 (1996). Ab Initio Generalized Force Field for Zeolite Modeling. 1. Siliceous Zeolites
-
(1996)
Chem. Phys
, vol.202
, pp. 53
-
-
Ermoshin, V.A.1
Smirnov, K.S.2
Bougeard, D.3
-
112
-
-
0030240463
-
Ab Initio Generalized Force Field for Zeolite Modeling. 2. Aluminosilicates
-
V. A. Ermoshin, K. S. Smirnov, and D. Bougeard, Chem. Phys., 209, 41 (1996). Ab Initio Generalized Force Field for Zeolite Modeling. 2. Aluminosilicates
-
(1996)
Chem. Phys
, vol.209
, pp. 41
-
-
Ermoshin, V.A.1
Smirnov, K.S.2
Bougeard, D.3
-
113
-
-
0000910343
-
Ab Initio Calculation of Vibrational Force Fields: Determination of Non-Redundant Symmetry Coordinates by Least-Square Component Analysis
-
A. Allouche and J. Pourcin, Spectrchim. Acta, 49A, 571 (1993). Ab Initio Calculation of Vibrational Force Fields: Determination of Non-Redundant Symmetry Coordinates by Least-Square Component Analysis
-
(1993)
Spectrchim. Acta
, vol.49A
, pp. 571
-
-
Allouche, A.1
Pourcin, J.2
-
114
-
-
0000961038
-
A Relation Between Internuclear Distances and Bond Force Constants
-
R. M. Badger, J. Chem. Phys., 2, 128 (1934). A Relation Between Internuclear Distances and Bond Force Constants
-
(1934)
J. Chem. Phys
, vol.2
, pp. 128
-
-
Badger, R.M.1
-
115
-
-
33748624611
-
A Consistent Implementation of the Electronegativity Equalization Method in Molecular Mechanics and Molecular Dynamics
-
K. S. Smirnov and B. van de Graaf, J. Chem. Soc, Faraday Trans., 92, 2469 (1996). A Consistent Implementation of the Electronegativity Equalization Method in Molecular Mechanics and Molecular Dynamics
-
(1996)
J. Chem. Soc, Faraday Trans
, vol.92
, pp. 2469
-
-
Smirnov, K.S.1
van de Graaf, B.2
-
116
-
-
43949169293
-
Simplification and Acceleration of Crystal Energy Calculations Under Constant Pressure
-
B. van de Graaf and E. de Vos Burchart, Comput. Chem., 17, 81 (1993). Simplification and Acceleration of Crystal Energy Calculations Under Constant Pressure
-
(1993)
Comput. Chem
, vol.17
, pp. 81
-
-
van de Graaf, B.1
de Vos Burchart, E.2
-
118
-
-
84977266737
-
Die Berechnung optischer und electrostatischer Gitterpotentiale
-
P. P. Ewald, Ann. Phys., 64, 253 (1921). Die Berechnung optischer und electrostatischer Gitterpotentiale
-
(1921)
Ann. Phys
, vol.64
, pp. 253
-
-
Ewald, P.P.1
-
119
-
-
0001568331
-
L'Energie Electrostatique de Reseaux Ioniques
-
F. Bertaut, J. Phys. Radium, 13, 499 (1952). L'Energie Electrostatique de Reseaux Ioniques
-
(1952)
J. Phys. Radium
, vol.13
, pp. 499
-
-
Bertaut, F.1
-
120
-
-
63749126177
-
Cohesion of Ionic Solids in the Born Model
-
M. P. Tosi, Solid State Phys., 16, 1 (1964). Cohesion of Ionic Solids in the Born Model
-
(1964)
Solid State Phys
, vol.16
, pp. 1
-
-
Tosi, M.P.1
-
121
-
-
1542747071
-
Acceleration of Convergence for Lattice Sums
-
N. Karasawa and W. A. Goddard III, J. Phys. Chem., 93, 7320 (1989). Acceleration of Convergence for Lattice Sums
-
(1989)
J. Phys. Chem
, vol.93
, pp. 7320
-
-
Karasawa, N.1
Goddard, W.A.2
-
123
-
-
33748599268
-
Study of Methane Adsorption in MFI and MEL Zeolites by Combination of the Electronegativity Equalization Method and Molecular Dynamics
-
K. S. Smirnov and B. van de Graaf, J. Chem. Soc, Faraday Trans., 92, 2475 (1996). Study of Methane Adsorption in MFI and MEL Zeolites by Combination of the Electronegativity Equalization Method and Molecular Dynamics
-
(1996)
J. Chem. Soc, Faraday Trans
, vol.92
, pp. 2475
-
-
Smirnov, K.S.1
van de Graaf, B.2
-
124
-
-
0003775006
-
-
PhD thesis, Delft University of Technology, The Netherlands
-
E. de vos Burchart, PhD thesis, Delft University of Technology, The Netherlands, 1992. Studies on Zeolites: Molecular Mechanics, Framework Stability, and Crystal Growth
-
(1992)
Studies on Zeolites: Molecular Mechanics, Framework Stability, and Crystal Growth
-
-
de vos Burchart, E.1
-
125
-
-
84988106836
-
A Stable, Rapidly Converging Conjugate Gradient Method for Energy Minimization
-
S. J. Watowich, E. S. Meyer, R. Hagstrom, and R. Josephs, J. Comput. Chem., 9, 650 (1988). A Stable, Rapidly Converging Conjugate Gradient Method for Energy Minimization
-
(1988)
J. Comput. Chem
, vol.9
, pp. 650
-
-
Watowich, S.J.1
Meyer, E.S.2
Hagstrom, R.3
Josephs, R.4
-
126
-
-
0004161838
-
-
The Art of Scientific Computing, Cambridge University Press, Cambridge
-
W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vettering, Numerical Recipes, The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986
-
(1986)
Numerical Recipes
-
-
Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vettering, W.T.4
-
127
-
-
84986465486
-
Empirical Force Field Calculations. 23. The Lagrange Multiplier Method for Manipulating Geometries. Implementation and Applications in Molecular Mechanics
-
B. van de Graaf and J. M. A. Baas, J. Comput. Chem., 5 314 (1984). Empirical Force Field Calculations. 23. The Lagrange Multiplier Method for Manipulating Geometries. Implementation and Applications in Molecular Mechanics
-
(1984)
J. Comput. Chem
, vol.5
, pp. 314
-
-
van de Graaf, B.1
Baas, J.M.A.2
-
129
-
-
0001303801
-
Molecular Dynamics Studies on Zeolites. I. Water in Natrolite
-
P. F. Demontis, G. B. Suffritti, A. Alberti, S. Quartieri, E. S. Fois, and A. Gamba, Gazz. Chim. Ital., 116, 459 (1986). Molecular Dynamics Studies on Zeolites. I. Water in Natrolite
-
(1986)
Gazz. Chim. Ital
, vol.116
, pp. 459
-
-
Demontis, P.F.1
Suffritti, G.B.2
Alberti, A.3
Quartieri, S.4
Fois, E.S.5
Gamba, A.6
-
130
-
-
0002770409
-
Practical Algorithms for Dynamic Simulations
-
(Proceedings of the International School of Physics, "Enrico Fermi" Course XCVII), G. Cicotti and W. G. Hoover Eds., North-Holland, Amsterdam
-
H. J. C. Berendsen and W. F. van Gunsteren, in Molecular Dynamics Simulation of Statistical-Mechanical Systems, (Proceedings of the International School of Physics, "Enrico Fermi" Course XCVII), G. Cicotti and W. G. Hoover, Eds., North-Holland, Amsterdam, 1986, pp. 43-65. Practical Algorithms for Dynamic Simulations
-
(1986)
in Molecular Dynamics Simulation of Statistical-Mechanical Systems
, pp. 43-65
-
-
Berendsen, H.J.C.1
van Gunsteren, W.F.2
-
131
-
-
36749110571
-
A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters
-
W. C. Swope, H. C. Andersen, H. C. Berens, and K. R. Wilson, J. Chem. Phys., 76, 637 (1982). A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters
-
(1982)
J. Chem. Phys
, vol.76
, pp. 637
-
-
Swope, W.C.1
Andersen, H.C.2
Berens, H.C.3
Wilson, K.R.4
-
132
-
-
84947409756
-
Singularity-Free Algorithm for Molecular Dynamics Simulation of Rigid Polyatomics
-
D. J. Evans and S. Murad, Mol. Phys., 34, 327 (1977). Singularity-Free Algorithm for Molecular Dynamics Simulation of Rigid Polyatomics
-
(1977)
Mol. Phys
, vol.34
, pp. 327
-
-
Evans, D.J.1
Murad, S.2
-
133
-
-
33646940952
-
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
-
J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys., 23, 327 (1977). Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
-
(1977)
J. Comput. Phys
, vol.23
, pp. 327
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
134
-
-
48749148224
-
RATTLE: A "Velocity" Version of the SHAKE Algorithm for Molecular Dynamics Calculations
-
H. C. Andersen, J. Comput. Phys., 52, 24 (1983). RATTLE: A "Velocity" Version of the SHAKE Algorithm for Molecular Dynamics Calculations
-
(1983)
J. Comput. Phys
, vol.52
, pp. 24
-
-
Andersen, H.C.1
-
135
-
-
0032350517
-
Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints
-
K. B. Lipkowitz and D. B. Boyd Eds., Wiley-VCH, New York
-
R. Kutteh and T. P. Straatsma, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 75-136. Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints
-
(1998)
in Reviews in Computational Chemistry
, vol.12
, pp. 75-136
-
-
Kutteh, R.1
Straatsma, T.P.2
-
136
-
-
33646650705
-
Reversible Multiple Time Scale Molecular Dynamics
-
M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Fhys., 97, 1990 (1992). Reversible Multiple Time Scale Molecular Dynamics
-
(1992)
J. Chem. Fhys
, vol.97
, pp. 1990
-
-
Tuckerman, M.1
Berne, B.J.2
Martyna, G.J.3
-
137
-
-
26144434487
-
Crystal Structure and Pair Potentials: A Molecular Dynamics Study
-
M. Parrinello and A. Rahman, Phys. Rev. Lett., 45, 1196 (1980). Crystal Structure and Pair Potentials: A Molecular Dynamics Study
-
(1980)
Phys. Rev. Lett
, vol.45
, pp. 1196
-
-
Parrinello, M.1
Rahman, A.2
-
138
-
-
0019707626
-
Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method
-
M. Parrinello and A. Rahman, J. Appl. Phys., 52, 7182 (1981). Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method
-
(1981)
J. Appl. Phys
, vol.52
, pp. 7182
-
-
Parrinello, M.1
Rahman, A.2
-
139
-
-
84943502952
-
A Molecular Dynamics Method for Simulations in the Canonical Ensemble
-
S. Nose, Mol. Phys., 52, 255 (1984). A Molecular Dynamics Method for Simulations in the Canonical Ensemble
-
(1984)
Mol. Phys
, vol.52
, pp. 255
-
-
Nose, S.1
-
140
-
-
33750587438
-
Molecular Dynamics with Coupling to an External Bath
-
H.J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R.Haak, J. Chem. Phys., 81, 3684 (1984). Molecular Dynamics with Coupling to an External Bath
-
(1984)
J. Chem. Phys
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
141
-
-
85012573032
-
Correlation Functions for Molecular Motions
-
J. S. Waugh Ed., Academic Press, New York
-
R. G. Gordon, in Advances in Magnetic Resonance, J. S. Waugh, Ed., Academic Press, New York, 1968, pp. 1-42. Correlation Functions for Molecular Motions
-
(1968)
in Advances in Magnetic Resonance
, pp. 1-42
-
-
Gordon, R.G.1
-
142
-
-
9144274435
-
Molecular Dynamics and Spectra. I. Diatomic Rotation and Vibration
-
P. H. Berens and K. R. Wilson, J. Chem. Phys., 74, 4872 (1981). Molecular Dynamics and Spectra. I. Diatomic Rotation and Vibration
-
(1981)
J. Chem. Phys
, vol.74
, pp. 4872
-
-
Berens, P.H.1
Wilson, K.R.2
-
143
-
-
11144306668
-
Molecular Dynamics and Spectra. II. Diatomic Raman
-
P. H. Berens, S. R. White, and K. R. Wilson, J. Chem. Phys., 75, 515 (1981). Molecular Dynamics and Spectra. II. Diatomic Raman
-
(1981)
J. Chem. Phys
, vol.75
, pp. 515
-
-
Berens, P.H.1
White, S.R.2
Wilson, K.R.3
-
144
-
-
0344632182
-
Infrared and Raman Intensities from Electro-Optical Parameters
-
R. J. Clark and R. Hester Eds., Heyden, London
-
M. Gussoni, in Advances in Infrared and Raman Spectroscopy, R. J. Clark and R. Hester, Eds., Heyden, London, 1979, pp. 61-126. Infrared and Raman Intensities from Electro-Optical Parameters
-
(1979)
in Advances in Infrared and Raman Spectroscopy
, pp. 61-126
-
-
Gussoni, M.1
-
145
-
-
84986815936
-
Raman and Infrared Spectra of Siliceous Faujasite. A Molecular Dynamics Study
-
K. S. Smirnov and D. Bougeard, J. Raman Spectrosc, 24, 255 (1993). Raman and Infrared Spectra of Siliceous Faujasite. A Molecular Dynamics Study
-
(1993)
J. Raman Spectrosc
, vol.24
, pp. 255
-
-
Smirnov, K.S.1
Bougeard, D.2
-
146
-
-
5744249209
-
Equation of State Calculations by Fast Computing Machines
-
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys., 21, 1087 (1953). Equation of State Calculations by Fast Computing Machines
-
(1953)
J. Chem. Phys
, vol.21
, pp. 1087
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
147
-
-
78650612270
-
Configurational Bias Monte Carlo: A New Sampling Scheme for Flexible Chains
-
J. I. Siepmann and D. Frenkel, Mol. Phys., 75, 59 (1992). Configurational Bias Monte Carlo: A New Sampling Scheme for Flexible Chains
-
(1992)
Mol. Phys
, vol.75
, pp. 59
-
-
Siepmann, J.I.1
Frenkel, D.2
-
148
-
-
36849137515
-
Monte Carlo Calculation of the Average Extension of Molecular Chains
-
M. N. Rosenbluth and A. W. Rosenbluth, J. Chem. Phys., 23, 356 (1955). Monte Carlo Calculation of the Average Extension of Molecular Chains
-
(1955)
J. Chem. Phys
, vol.23
, pp. 356
-
-
Rosenbluth, M.N.1
Rosenbluth, A.W.2
-
149
-
-
4243606192
-
Unified Approach for Molecular Dynamics and Density-Functional Theory
-
R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985). Unified Approach for Molecular Dynamics and Density-Functional Theory
-
(1985)
Phys. Rev. Lett
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
150
-
-
84947362301
-
Molecular Dynamics Without Effective Potentials Via the Car-Parrinello Approach
-
D. K. Remler and P. A. Madden, Mol. Phys., 70, 921 (1990). Molecular Dynamics Without Effective Potentials Via the Car-Parrinello Approach
-
(1990)
Mol. Phys
, vol.70
, pp. 921
-
-
Remler, D.K.1
Madden, P.A.2
-
151
-
-
11944256577
-
Interative 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, Rev. Mod. Phys., 64, 1045 (1992). Interative Minimization Techniques for Ab Initio Total-Energy Calculations: Molecular Dynamics and Conjugate Gradients
-
(1992)
Rev. Mod. Phys
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
152
-
-
0000187493
-
Infrared Structural Studies of Zeolite Frameworks
-
E. M. Flaningen, H. Khatami, and H. A. Szymanski, Adv. Chem. Sen, 101, 201 (1971). Infrared Structural Studies of Zeolite Frameworks
-
(1971)
Adv. Chem. Sen
, vol.101
, pp. 201
-
-
Flaningen, E.M.1
Khatami, H.2
Szymanski, H.A.3
-
153
-
-
0026837265
-
The Relation Between Zeolite Framework Structure and Vibrational Spectra
-
A. J. M. de Man and R. A. van Santen, Zeolites, 12, 269 (1992). The Relation Between Zeolite Framework Structure and Vibrational Spectra
-
(1992)
Zeolites
, vol.12
, pp. 269
-
-
de Man, A.J.1
van Santen, R.A.2
-
154
-
-
33751129203
-
Ring-Opening Vibrations of Spherosiloxanes
-
P. Bornhauser and G. Calzaferri, J. Phys. Chem., 100, 2035 (1996). Ring-Opening Vibrations of Spherosiloxanes
-
(1996)
J. Phys. Chem
, vol.100
, pp. 2035
-
-
Bornhauser, P.1
Calzaferri, G.2
-
155
-
-
0001092072
-
Local Mode Analysis of Complex Zeolite Vibrations: Sodalite
-
K. A. Iyer and S. J. Singer, J. Phys. Chem., 98, 12670 (1994). Local Mode Analysis of Complex Zeolite Vibrations: Sodalite
-
(1994)
J. Phys. Chem
, vol.98
, pp. 12670
-
-
Iyer, K.A.1
Singer, S.J.2
-
156
-
-
0002825864
-
Local Mode Analysis of Complex Zeolite Vibrations: Zeolite-A
-
K. A. Iyer and S. J. Singer, J. Phys. Chem., 98, 12679 (1994). Local Mode Analysis of Complex Zeolite Vibrations: Zeolite-A
-
(1994)
J. Phys. Chem
, vol.98
, pp. 12679
-
-
Iyer, K.A.1
Singer, S.J.2
-
157
-
-
0023846829
-
Raman Spectroscopy of Zeolite A: Influence of SiJAl Ratio
-
P. K. Dutta and B. Del Barco, J. Phys. Chem., 92, 354 (1988). Raman Spectroscopy of Zeolite A: Influence of SiJAl Ratio
-
(1988)
J. Phys. Chem
, vol.92
, pp. 354
-
-
Dutta, P.K.1
Del Barco, B.2
-
158
-
-
85050760433
-
-
unpublished results
-
K. S. Smirnov, unpublished results
-
-
-
Smirnov, K.S.1
-
159
-
-
0039193427
-
Spectroscopic Characterization of Silicalite and Titanium-Silicalite
-
M. R. Boccuti, K. M. Rao, A. Zecchina, G. Leofanti, and G Petrini, Stud. Surf. Sci. Catal., 48, 133 (1989). Spectroscopic Characterization of Silicalite and Titanium-Silicalite
-
(1989)
Stud. Surf. Sci. Catal
, vol.48
, pp. 133
-
-
Boccuti, M.R.1
Rao, K.M.2
Zecchina, A.3
Leofanti, G.4
Petrini, G.5
-
160
-
-
33845222165
-
Factors Influencing the Catalytic Activity of Titanium Silicalites in Selective Oxidations
-
D. R. C. Huybrechts, I. Vassen, H. X. Li, and P. A. Jacobs, Catal. Lett., 8, 237 (1991). Factors Influencing the Catalytic Activity of Titanium Silicalites in Selective Oxidations
-
(1991)
Catal. Lett
, vol.8
, pp. 237
-
-
Huybrechts, D.R.C.1
Vassen, I.2
Li, H.X.3
Jacobs, P.A.4
-
161
-
-
0027607490
-
Characterization of Titania Silicates
-
G. Deo, A. M. Turek, I. E. Wachs, D. R. C. Huybrechts, and P. A. Jacobs, Zeolites, 13, 365 (1993). Characterization of Titania Silicates
-
(1993)
Zeolites
, vol.13
, pp. 365
-
-
Deo, G.1
Turek, A.M.2
Wachs, I.E.3
Huybrechts, D.R.C.4
Jacobs, P.A.5
-
162
-
-
5844238807
-
Molecular Dynamics Simulation of Zeolite NaY. A Study of Structure, Dynamics, and Thermalization of Sorbates
-
G. Schrimpf, M. Schlenkrich, J. Brickmann, and P. Bopp, J. Phys. Chem., 96, 7404 (1992). Molecular Dynamics Simulation of Zeolite NaY. A Study of Structure, Dynamics, and Thermalization of Sorbates
-
(1992)
J. Phys. Chem
, vol.96
, pp. 7404
-
-
Schrimpf, G.1
Schlenkrich, M.2
Brickmann, J.3
Bopp, P.4
-
163
-
-
77956918167
-
Molecular Dynamics Simulations of Diffusion in a Cubic Symmetry Zeolite
-
J. Weitkamp, H. G. Karge, H. Pfeifer, and W. Holderich Eds., Elsevier Science Publishers, Amsterdam
-
P. Demontis and G. B. Suffritti, in Zeolites and Related Microporous Materials: State of the Art 1994, J. Weitkamp, H. G. Karge, H. Pfeifer, and W. Holderich, Eds., Elsevier Science Publishers, Amsterdam, 1994, pp. 2107-2113. Molecular Dynamics Simulations of Diffusion in a Cubic Symmetry Zeolite
-
(1994)
in Zeolites and Related Microporous Materials: State of the Art 1994
, pp. 2107-2113
-
-
Demontis, P.1
Suffritti, G.B.2
-
164
-
-
0000813833
-
Molecular Dynamics Studies of Hydrated and Dehydrated Na+-Zeolite-4A
-
D. A. Faux, W. Smith, and T. R. Forester, J. Phys. Chem., 101, 1762 (1997). Molecular Dynamics Studies of Hydrated and Dehydrated Na+-Zeolite-4A
-
(1997)
J. Phys. Chem
, vol.101
, pp. 1762
-
-
Faux, D.A.1
Smith, W.2
Forester, T.R.3
-
165
-
-
0024606191
-
Far-IR Spectro-scopy of Alkali-Metal and Alkaline-Earth Cations in Faujasite Zeolites
-
J. Godber, M. D. Baker, and G. A. Ozin, J. Phys. Chem., 93, 1409 (1989). Far-IR Spectro-scopy of Alkali-Metal and Alkaline-Earth Cations in Faujasite Zeolites
-
(1989)
J. Phys. Chem
, vol.93
, pp. 1409
-
-
Godber, J.1
Baker, M.D.2
Ozin, G.A.3
-
166
-
-
0002784130
-
A Comparative Computer Modeling Study of Spectral Characteristics of Cation Exchanged Zeolite Y
-
K. Krause, E. Geidel, J. Kindler, H. Forster, and K. S. Smirnov, Vib. Spectrosc, 12, 45 (1996). A Comparative Computer Modeling Study of Spectral Characteristics of Cation Exchanged Zeolite Y
-
(1996)
Vib. Spectrosc
, vol.12
, pp. 45
-
-
Krause, K.1
Geidel, E.2
Kindler, J.3
Forster, H.4
Smirnov, K.S.5
-
167
-
-
0031095722
-
Molecular Mechanics Studies of TBA and TPA in MEL and MFI
-
E. de Vos Burchart, H. van Koningsveld, and B. van de Graaf, Microporous Mater., 8, 215 (1997). Molecular Mechanics Studies of TBA and TPA in MEL and MFI
-
(1997)
Microporous Mater
, vol.8
, pp. 215
-
-
de Vos Burchart, E.1
van Koningsveld, H.2
van de Graaf, B.3
-
168
-
-
0031095484
-
Molecular Mechanics Calculations on the N, N-Diethyl-3, 5-dimethyl-pipiridinium ions in MEL and MFI
-
S. L. Njo, J. H. Koegler, H. van Koningsveld, and B. van de Graaf, Microporous Mater., 8, 223 (1997). Molecular Mechanics Calculations on the N, N-Diethyl-3, 5-dimethyl-pipiridinium ions in MEL and MFI
-
(1997)
Microporous Mater
, vol.8
, pp. 223
-
-
Njo, S.L.1
Koegler, J.H.2
van Koningsveld, H.3
van de Graaf, B.4
-
169
-
-
0001079523
-
Direct Observation of "Pure MEL Type" Zeolite
-
O. Terasaki, T. Ohsuna, H. Sakuma, D. Watanabe, Y. Nakagawa, and R. C. Medrud, Chem. Mater., 8, 463 (1996). Direct Observation of "Pure MEL Type" Zeolite
-
(1996)
Chem. Mater
, vol.8
, pp. 463
-
-
Terasaki, O.1
Ohsuna, T.2
Sakuma, H.3
Watanabe, D.4
Nakagawa, Y.5
Medrud, R.C.6
-
170
-
-
0025413946
-
The Monoclinic Framework Structure of Zeolite H-ZSM-5. Comparison with the Orthorhombic Framework of As-Synthesized ZSM-5
-
H. van Koningsveld, J. C. Jansen, and H. van Bekkum, Zeolites, 10, 235 (1990). The Monoclinic Framework Structure of Zeolite H-ZSM-5. Comparison with the Orthorhombic Framework of As-Synthesized ZSM-5
-
(1990)
Zeolites
, vol.10
, pp. 235
-
-
van Koningsveld, H.1
Jansen, J.C.2
van Bekkum, H.3
-
171
-
-
0024626717
-
Detailed Investigation of the Lattice Structure of Zeolite ZSM-11 by a Combination of Solid-State NMR and Synchrotron X-Ray Diffraction Techniques
-
C. A. Fyfe, H. Gies, G. T. Kokotailo, C. Pasztor, H. Strobl, and D. E. Cox, J. Am. Chem. Soc, 111, 2470 (1989). Detailed Investigation of the Lattice Structure of Zeolite ZSM-11 by a Combination of Solid-State NMR and Synchrotron X-Ray Diffraction Techniques
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 2470
-
-
Fyfe, C.A.1
Gies, H.2
Kokotailo, G.T.3
Pasztor, C.4
Strobl, H.5
Cox, D.E.6
-
172
-
-
0024821263
-
Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 1
-
N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc, 111, 8551 (1989). Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 1
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 8551
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
-
173
-
-
0010267069
-
Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on Zeolite Structure
-
E. de Vos Burchart, B. van der Linden, H. van Bekkum, and B. van de Graaf, Collect. Czech. Chem. Commun., 57, 675 (1992). Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on Zeolite Structure
-
(1992)
Collect. Czech. Chem. Commun
, vol.57
, pp. 675
-
-
de Vos Burchart, E.1
van der Linden, B.2
van Bekkum, H.3
van de Graaf, B.4
-
174
-
-
0027557588
-
Molecular Mechanics Studies on MFI Type Zeolites. 3. The Monoclinic-Orthorhombic Phase Transition
-
E. de Vos Burchart, H. van Bekkum, and B. van de Graaf, Zeolites, 13, 212(1993). Molecular Mechanics Studies on MFI Type Zeolites. 3. The Monoclinic-Orthorhombic Phase Transition
-
(1993)
Zeolites
, vol.13
, pp. 212
-
-
de Vos Burchart, E.1
van Bekkum, H.2
van de Graaf, B.3
-
175
-
-
0004564183
-
Preparation of Porous Crystalline Synthetic Materials Comprised of Silicon and Titanium Oxides
-
M. Taramaso, G. Perego, and B. Notari, U.S. Patent 4, 410, 501 (1983). Preparation of Porous Crystalline Synthetic Materials Comprised of Silicon and Titanium Oxides
-
(1983)
U.S. Patent 4
, vol.410
, pp. 501
-
-
Taramaso, M.1
Perego, G.2
Notari, B.3
-
176
-
-
0347857590
-
Metal Ions Associated to the Molecular Sieve Framework: Possible Catalytic Oxidation Sites
-
G. Bellussi and M. S. Rigutto, Stud. Surf. Sci. Catal, 85, 177 (1994). Metal Ions Associated to the Molecular Sieve Framework: Possible Catalytic Oxidation Sites
-
(1994)
Stud. Surf. Sci. Catal
, vol.85
, pp. 177
-
-
Bellussi, G.1
Rigutto, M.S.2
-
177
-
-
0001227275
-
Spectroscopic Characterization of Silicalite-1 and Titanium Silicalite-1
-
E. Astorino, J. B. Peri, R. J. Willey, and G. J. Busca, J. Catal, 157, 482 (1995). Spectroscopic Characterization of Silicalite-1 and Titanium Silicalite-1
-
(1995)
J. Catal
, vol.157
, pp. 482
-
-
Astorino, E.1
Peri, J.B.2
Willey, R.J.3
Busca, G.J.4
-
178
-
-
0001471156
-
XAFS Study of Ti-Silicalite: Structure of Framework Ti(IV) in the Presence and Absence of Reactive Molecules (H20, NH3) and Comparison with Ultraviolet-Visible and IR Results
-
S. Bordiga, S. Coluccia, C. Lamberti, L. Marchese, A. Zecchina, F. Boscherini, F. Buffa, F. Genoni, G. Leofanti, G. Petrini, and G. J. Vlaic, J. Phys. Chem., 98, 4125 (1994). XAFS Study of Ti-Silicalite: Structure of Framework Ti(IV) in the Presence and Absence of Reactive Molecules (H20, NH3) and Comparison with Ultraviolet-Visible and IR Results
-
(1994)
J. Phys. Chem
, vol.98
, pp. 4125
-
-
Bordiga, S.1
Coluccia, S.2
Lamberti, C.3
Marchese, L.4
Zecchina, A.5
Boscherini, F.6
Buffa, F.7
Genoni, F.8
Leofanti, G.9
Petrini, G.10
Vlaic, G.J.11
-
179
-
-
33845283368
-
Interaction of H-RHO Zeolite with Water and Methanol Studied by Multinuclear NMR Spectroscopy
-
Z. Luz and A. J. Vega, J. Chem. Phys., 91 (1987) 374. Interaction of H-RHO Zeolite with Water and Methanol Studied by Multinuclear NMR Spectroscopy
-
(1987)
J. Chem. Phys
, vol.91
, pp. 374
-
-
Luz, Z.1
Vega, A.J.2
-
180
-
-
37049076876
-
Adsorption Complexes of Methanol on Zeolite ZSM-5
-
G. Mirth, J. A. Lercher, M. W. Anderson, and J. Klinowski, J. Chem. Soc, Faraday Trans., 86, 3039 (1990). Adsorption Complexes of Methanol on Zeolite ZSM-5
-
(1990)
J. Chem. Soc, Faraday Trans
, vol.86
, pp. 3039
-
-
Mirth, G.1
Lercher, J.A.2
Anderson, M.W.3
Klinowski, J.4
-
181
-
-
0000625085
-
XH Magic-Angle-Spinning NMR Studies of the Adsorption of Alcohols on Molecular Sieve Catalysts
-
M. W. Anderson, P. J. Barrie, and J. Klinowski, J. Chem. Phys., 95, 235 (1991). XH Magic-Angle-Spinning NMR Studies of the Adsorption of Alcohols on Molecular Sieve Catalysts
-
(1991)
J. Chem. Phys
, vol.95
, pp. 235
-
-
Anderson, M.W.1
Barrie, P.J.2
Klinowski, J.3
-
182
-
-
0000138449
-
Reactivity of Surface Species on Zeolites in Methanol Conversion
-
L. Kubelkova, J. Novakova, and K. Nedomova. J. Catal., 124, 441 (1990). Reactivity of Surface Species on Zeolites in Methanol Conversion
-
(1990)
J. Catal
, vol.124
, pp. 441
-
-
Kubelkova, L.1
Novakova, J.2
Nedomova, K.3
-
183
-
-
11744376332
-
Solid State NMR Studies of Molecular Sieves Catalysts
-
J. Klinowski, Chem. Rev., 91, 1459 (1991). Solid State NMR Studies of Molecular Sieves Catalysts
-
(1991)
Chem. Rev
, vol.91
, pp. 1459
-
-
Klinowski, J.1
-
184
-
-
0000148804
-
Investiga-tion of Methanol Adsorbed on Zeolite H-ZSM-5 by 13C NMR Spectrometry
-
C. Tsaio, D. R. Corbin, and C. Dybowski, J. Am. Chem. Soc, 112, 7140 (1990). Investiga-tion of Methanol Adsorbed on Zeolite H-ZSM-5 by 13C NMR Spectrometry
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 7140
-
-
Tsaio, C.1
Corbin, D.R.2
Dybowski, C.3
-
185
-
-
0000878934
-
Heats of Immersion of ZSM-5 Zeolite in Alkanes, 1-Alkenes and 1-Alcohols at 30°C
-
U. Messow, K. Quitzsch, and H. Herden, Zeolites, 4, 255 (1984). Heats of Immersion of ZSM-5 Zeolite in Alkanes, 1-Alkenes and 1-Alcohols at 30°C
-
(1984)
Zeolites
, vol.4
, pp. 255
-
-
Messow, U.1
Quitzsch, K.2
Herden, H.3
-
186
-
-
0348060522
-
Theoreti-cal Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment
-
J. Sauer, P. Ugliengo, E. Garrone, and V. R. Saunders, Chem. Rev., 94, 2095 (1994). Theoreti-cal Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment
-
(1994)
Chem. Rev
, vol.94
, pp. 2095
-
-
Sauer, J.1
Ugliengo, P.2
Garrone, E.3
Saunders, V.R.4
-
187
-
-
0001399033
-
Water Adsorption on Zeolites: Ab-initio Interpretation of IR Data
-
A. G. Pelmentschikov and R. A. van Santen, J. Chem. Phys., 97, 10678 (1993). Water Adsorption on Zeolites: Ab-initio Interpretation of IR Data
-
(1993)
J. Chem. Phys
, vol.97
, pp. 10678
-
-
Pelmentschikov, A.G.1
van Santen, R.A.2
-
188
-
-
0029277589
-
(A, B, C) Triplet of Infrared OH Bands of Zeolitic H-Complexes
-
A. G. Pelmentschikov, J. H. M. C. van Wolput, J. Janchen, and R. A. van Santen, J. Chem. Phys., 99, 3612 (1995). (A, B, C) Triplet of Infrared OH Bands of Zeolitic H-Complexes
-
(1995)
J. Chem. Phys
, vol.99
, pp. 3612
-
-
Pelmentschikov, A.G.1
van Wolput, J.H.M.C.2
Janchen, J.3
van Santen, R.A.4
-
189
-
-
0000586203
-
An Ab Initio Study of Methanol Adsorption in Zeolites
-
J. D. Gale, C. R. A. Catlow, and J. R. Carruthers, Chem. Phys. Lett., 216, 155 (1993). An Ab Initio Study of Methanol Adsorption in Zeolites
-
(1993)
Chem. Phys. Lett
, vol.216
, pp. 155
-
-
Gale, J.D.1
Catlow, C.R.A.2
Carruthers, J.R.3
-
190
-
-
0029636415
-
Interaction of Methanol with Bransted Acid Sites of Zeolite Catalysts: An Ab Initio Study
-
F. Haase and J. Sauer, J. Am. Chem. Soc, 117, 3780 (1995). Interaction of Methanol with Bransted Acid Sites of Zeolite Catalysts: An Ab Initio Study
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 3780
-
-
Haase, F.1
Sauer, J.2
-
191
-
-
0346321180
-
JH NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Bronsted Acid Sites of Zeolite Catalysts: Ab-initio Calculations
-
F. Haase and J. Sauer, J. Phys. Chem., 98, 3083 (1994). JH NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Bronsted Acid Sites of Zeolite Catalysts: Ab-initio Calculations
-
(1994)
J. Phys. Chem
, vol.98
, pp. 3083
-
-
Haase, F.1
Sauer, J.2
-
192
-
-
0000797455
-
Density Func-tional Theory Calculations of the Activation of Methanol by a Bransted Zeolitic Proton
-
S. R. Blaszkowski and R. A. van Santen, J. Phys. Chem., 99, 11728 (1995). Density Func-tional Theory Calculations of the Activation of Methanol by a Bransted Zeolitic Proton
-
(1995)
J. Phys. Chem
, vol.99
, pp. 11728
-
-
Blaszkowski, S.R.1
van Santen, R.A.2
-
193
-
-
0000263288
-
Understanding the Catalytic Behavior of Zeolites: A First-Principles Study of the Adsorption of Methanol
-
R. Shah, M. C. Payne, M.-H. Lee, and J. D. Gale, Science, 271, 1395 (1996). Understanding the Catalytic Behavior of Zeolites: A First-Principles Study of the Adsorption of Methanol
-
(1996)
Science
, vol.271
, pp. 1395
-
-
Shah, R.1
Payne, M.C.2
Lee, M.-H.3
Gale, J.D.4
-
194
-
-
0030181006
-
Methanol Adsorption in Zeolites-A First-Principles Study
-
R. Shah, J. D. Gale, and M. C. Payne, J. Phys. Chem., 100, 11688 (1996). Methanol Adsorption in Zeolites-A First-Principles Study
-
(1996)
J. Phys. Chem
, vol.100
, pp. 11688
-
-
Shah, R.1
Gale, J.D.2
Payne, M.C.3
-
195
-
-
33748241410
-
Structure and Dynamics of Methanol in a Zeolite
-
E. Nusterer, P. E. Blochl, and K. Schwarz, Angew. Chem., Int. Ed. Engl., 35, 175 (1996). Structure and Dynamics of Methanol in a Zeolite
-
(1996)
Angew. Chem., Int. Ed. Engl
, vol.35
, pp. 175
-
-
Nusterer, E.1
Blochl, P.E.2
Schwarz, K.3
-
196
-
-
0012177843
-
Adsorption of Water and Methanol on Zeolite Brensted Acid Sites: An Ab Initio, Embedded Cluster Study Including Electron Correlation
-
S. P. Greatbanks, I. W. Hillier, N. A. Burton, and P. Sherwood, J. Chem. Phys., 105, 3770 (1996). Adsorption of Water and Methanol on Zeolite Brensted Acid Sites: An Ab Initio, Embedded Cluster Study Including Electron Correlation
-
(1996)
J. Chem. Phys
, vol.105
, pp. 3770
-
-
Greatbanks, S.P.1
Hillier, I.W.2
Burton, N.A.3
Sherwood, P.4
-
197
-
-
0030578068
-
Interaction of Water and Methanol with Zeolite at High Coverages
-
E. Nusterer, P. E. Blochl, and K. Schwarz, Chem. Phys. Lett., 253, 448 (1996). Interaction of Water and Methanol with Zeolite at High Coverages
-
(1996)
Chem. Phys. Lett
, vol.253
, pp. 448
-
-
Nusterer, E.1
Blochl, P.E.2
Schwarz, K.3
-
198
-
-
0031588675
-
Ab Initio Molecular Dynamics Simulation of Methanol Adsorbed in Chabazite
-
F. Haase, J. Sauer, and J. Hutter, Chem. Phys. Lett., 266, 397 (1997). Ab Initio Molecular Dynamics Simulation of Methanol Adsorbed in Chabazite
-
(1997)
Chem. Phys. Lett
, vol.266
, pp. 397
-
-
Haase, F.1
Sauer, J.2
Hutter, J.3
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