-
1
-
-
0000758099
-
Hydrotreating Reactions
-
Ertl, G, Knözinger, H, Weitkamp, J, Eds, Wiley-VCH: Weinheim, Germany
-
Prins, R. Hydrotreating Reactions. In Handbook of Heterogeneous Catalysis; Ertl, G.; Knözinger, H.; Weitkamp, J., Eds.; Wiley-VCH: Weinheim, Germany, 1997; vol. 4, p 1908.
-
(1997)
Handbook of Heterogeneous Catalysis
, vol.4
, pp. 1908
-
-
Prins, R.1
-
2
-
-
0003617813
-
Catalyst Characterization
-
Anderson, J. R, Boudart, M, Eds, Springer-Verlag: Berlin, Germany
-
Topsøe, H.; Clausen, B. S.; Massoth, F. E. Catalyst Characterization. In Hydrotreating Catalysis Science and Technology; Anderson, J. R., Boudart, M., Eds.; Springer-Verlag: Berlin, Germany, 1996; vol. 11, p 29.
-
(1996)
Hydrotreating Catalysis Science and Technology
, vol.11
, pp. 29
-
-
Topsøe, H.1
Clausen, B.S.2
Massoth, F.E.3
-
3
-
-
33947405174
-
Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
-
Raybaud, P. Understanding and predicting improved sulfide catalysts: Insights from first principles modeling. Appl. Catal. A 2007, 322, 76.
-
(2007)
Appl. Catal. A
, vol.322
, pp. 76
-
-
Raybaud, P.1
-
4
-
-
36249024713
-
Computational studies of (mixed) sulfide hydrotreating catalysts
-
Paul, J.-F.; Cristol, S.; Payen, E. Computational studies of (mixed) sulfide hydrotreating catalysts. Catal. Today 2008, 130, 139.
-
(2008)
Catal. Today
, vol.130
, pp. 139
-
-
Paul, J.-F.1
Cristol, S.2
Payen, E.3
-
5
-
-
0000625412
-
Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study
-
Raybaud, P.; Hafner, J.; Kresse, G.; Kasztelan, S.; Toulhoat, H. Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study. J. Catal. 2000, 190, 128.
-
(2000)
J. Catal
, vol.190
, pp. 128
-
-
Raybaud, P.1
Hafner, J.2
Kresse, G.3
Kasztelan, S.4
Toulhoat, H.5
-
6
-
-
0033216180
-
-
Byskov, L. S.; Nørskov, J. K.; Clausen, B. S.; Topsøe, H. DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts. J. Catal. 1999, 187, 109.
-
Byskov, L. S.; Nørskov, J. K.; Clausen, B. S.; Topsøe, H. DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts. J. Catal. 1999, 187, 109.
-
-
-
-
7
-
-
0036439067
-
Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions
-
Schweiger, H.; Raybaud, P.; Toulhoat, H. Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions. J. Catal. 2002, 212, 33.
-
(2002)
J. Catal
, vol.212
, pp. 33
-
-
Schweiger, H.1
Raybaud, P.2
Toulhoat, H.3
-
8
-
-
3242662415
-
On the incorporation of nickel and cobalt into MoS2-edge structures
-
Sun, M.; Nelson, A. E.; Adjaye, J. On the incorporation of nickel and cobalt into MoS2-edge structures. J. Catal. 2004, 226, 32.
-
(2004)
J. Catal
, vol.226
, pp. 32
-
-
Sun, M.1
Nelson, A.E.2
Adjaye, J.3
-
9
-
-
36249024157
-
Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions
-
Krebs, E.; Silvi, B.; Raybaud, P. Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions. Catal. Today 2008, 130, 160.
-
(2008)
Catal. Today
, vol.130
, pp. 160
-
-
Krebs, E.1
Silvi, B.2
Raybaud, P.3
-
10
-
-
36249015889
-
Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study
-
Gandubert, A. D.; Krebs, E.; Legens, C.; Costa, D.; Guillaume, D.; Raybaud, P. Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study. Catal. Today 2008, 130, 149.
-
(2008)
Catal. Today
, vol.130
, pp. 149
-
-
Gandubert, A.D.1
Krebs, E.2
Legens, C.3
Costa, D.4
Guillaume, D.5
Raybaud, P.6
-
11
-
-
56249109107
-
A DFT study of the origin of the HDS/HydO selectivity on Co(Ni)MoS active phases
-
Krebs, E.; Silvi, B.; Daudin, A.; Raybaud, P. A DFT study of the origin of the HDS/HydO selectivity on Co(Ni)MoS active phases. J. Catal. 2008, 260, 276.
-
(2008)
J. Catal
, vol.260
, pp. 276
-
-
Krebs, E.1
Silvi, B.2
Daudin, A.3
Raybaud, P.4
-
12
-
-
1942436237
-
DBT derivatives adsorption over molybdenum sulfide catalysts: A theoretical study
-
Cristol, S.; Paul, J.-F.; Payen, E.; Bougeard, D.; Hutschka, F.; Clemendot, S. DBT derivatives adsorption over molybdenum sulfide catalysts: a theoretical study. J. Catal. 2004, 224, 138.
-
(2004)
J. Catal
, vol.224
, pp. 138
-
-
Cristol, S.1
Paul, J.-F.2
Payen, E.3
Bougeard, D.4
Hutschka, F.5
Clemendot, S.6
-
13
-
-
33644859578
-
DFT study of thiophene adsorption on molybdenum sulfide
-
Cristol, S.; Paul, J.-F.; Schovsbo, C.; Veilly, E.; Payen, E. DFT study of thiophene adsorption on molybdenum sulfide. J. Catal. 2006, 239, 145.
-
(2006)
J. Catal
, vol.239
, pp. 145
-
-
Cristol, S.1
Paul, J.-F.2
Schovsbo, C.3
Veilly, E.4
Payen, E.5
-
14
-
-
0000028133
-
Adsorption of Thiophene on the Catalytically Active Surface of MoS2: An Ab Initio Local-Density- Functional Study
-
Raybaud, P.; Hafner, J.; Kresse, G.; Toulhoat, H. Adsorption of Thiophene on the Catalytically Active Surface of MoS2: An Ab Initio Local-Density- Functional Study. Phys. Rev. Lett. 1998, 80, 1481.
-
(1998)
Phys. Rev. Lett
, vol.80
, pp. 1481
-
-
Raybaud, P.1
Hafner, J.2
Kresse, G.3
Toulhoat, H.4
-
15
-
-
33745015597
-
Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study
-
Sun, M.; Nelson, A. E.; Adjaye, J. Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study. Catal. Lett. 2006, 109, 133.
-
(2006)
Catal. Lett
, vol.109
, pp. 133
-
-
Sun, M.1
Nelson, A.E.2
Adjaye, J.3
-
16
-
-
0742269536
-
A volcano-type relationship between the adsorption energy of thiophene on promoted MoS2 cluster-model catalysts and the experimental HDS activity: Ab initio density functional study
-
Orita, H.; Uchida, K.; Itoh, N. A volcano-type relationship between the adsorption energy of thiophene on promoted MoS2 cluster-model catalysts and the experimental HDS activity: ab initio density functional study. Appl. Catal. A 2004, 258, 115.
-
(2004)
Appl. Catal. A
, vol.258
, pp. 115
-
-
Orita, H.1
Uchida, K.2
Itoh, N.3
-
17
-
-
36248969203
-
A density functional theory study of the hydrodesulfurization reaction of dibenzothiophene to biphenyl on a single-layer NiMoS cluster
-
Weber, T.; van Veen, J. R. A density functional theory study of the hydrodesulfurization reaction of dibenzothiophene to biphenyl on a single-layer NiMoS cluster. Catal. Today 2008, 130, 170.
-
(2008)
Catal. Today
, vol.130
, pp. 170
-
-
Weber, T.1
van Veen, J.R.2
-
18
-
-
15944410336
-
Adsorption and hydrogenation of pyridine and pyrrole on NiMoS: An ab initio densityfunctional theory study
-
Sun, M.; Nelson, A. E.; Adjaye, J. Adsorption and hydrogenation of pyridine and pyrrole on NiMoS: an ab initio densityfunctional theory study. J. Catal. 2005, 231, 223.
-
(2005)
J. Catal
, vol.231
, pp. 223
-
-
Sun, M.1
Nelson, A.E.2
Adjaye, J.3
-
19
-
-
27544468255
-
First principles study of heavy oil organonitrogen adsorption on NiMoS hydrotreating catalysts
-
Sun, M.; Nelson, A. E.; Adjaye, J. First principles study of heavy oil organonitrogen adsorption on NiMoS hydrotreating catalysts. Catal. Today 2005, 109, 49.
-
(2005)
Catal. Today
, vol.109
, pp. 49
-
-
Sun, M.1
Nelson, A.E.2
Adjaye, J.3
-
20
-
-
33750907887
-
2S on Volcano Curves in Hydrotreating Sulfide Catalysis
-
2S on Volcano Curves in Hydrotreating Sulfide Catalysis. Oil Gas Sci. Technol. 2006, 61, 515.
-
(2006)
Oil Gas Sci. Technol
, vol.61
, pp. 515
-
-
Guernalec, N.1
Geantet, C.2
Raybaud, P.3
Cseri, T.4
Aouine, M.5
Vrinat, M.6
-
23
-
-
0027946619
-
Classification of chemical bonds based on topological analysis of electron localization function
-
Silvi, B.; Savin, A. Classification of chemical bonds based on topological analysis of electron localization function. Nature 1994, 371, 683.
-
(1994)
Nature
, vol.371
, pp. 683
-
-
Silvi, B.1
Savin, A.2
-
24
-
-
0034602071
-
Correlation of the Topology of the Electron Density of Pyrite- Type Transition Metal Sulfides with Their Catalytic Activity in Hydrodesulfurization
-
Aray, Y.; Rodriguez, J.; Vega, D.; Rodriguez-Arias, E. N. Correlation of the Topology of the Electron Density of Pyrite- Type Transition Metal Sulfides with Their Catalytic Activity in Hydrodesulfurization. Angew. Chem., Int. Ed. 2000, 39, 3810.
-
(2000)
Angew. Chem., Int. Ed
, vol.39
, pp. 3810
-
-
Aray, Y.1
Rodriguez, J.2
Vega, D.3
Rodriguez-Arias, E.N.4
-
25
-
-
33847608712
-
Atoms in molecules theory for exploring the nature of the MoS2 catalyst edge sites
-
Aray, Y.; Rodriguez, J. Atoms in molecules theory for exploring the nature of the MoS2 catalyst edge sites. J. Mol. Catal. A: Chem. 2007, 265, 32.
-
(2007)
J. Mol. Catal. A: Chem
, vol.265
, pp. 32
-
-
Aray, Y.1
Rodriguez, J.2
-
26
-
-
0033626179
-
Laplacian of the Electronic Charge Density and Heat of Adsorption of O2 and CO Molecules on 3d Transition Metals
-
Aray, Y.; Rodriguez, J.; Vega, D. Laplacian of the Electronic Charge Density and Heat of Adsorption of O2 and CO Molecules on 3d Transition Metals. J. Phys. Chem. B 2000, 104, 5225.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 5225
-
-
Aray, Y.1
Rodriguez, J.2
Vega, D.3
-
27
-
-
0037180736
-
Adsorption of Thiophene on the RuS2 (100) and (111) Surfaces: A Laplacian of the Electronic Charge Density Study
-
Aray, Y.; Rodriguez, J.; Vega, D.; Coll, S.; Rodriguez-Arias, E.; Rosillo, F. Adsorption of Thiophene on the RuS2 (100) and (111) Surfaces: A Laplacian of the Electronic Charge Density Study. J. Phys. Chem. B 2002, 106, 13242.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 13242
-
-
Aray, Y.1
Rodriguez, J.2
Vega, D.3
Coll, S.4
Rodriguez-Arias, E.5
Rosillo, F.6
-
28
-
-
30544444327
-
Nature of the Lewis Acid Sites on Molybdenum and Ruthenium Sulfides: An Electrostatic Potential Study
-
Aray, Y.; Rodriguez, J.; Coll, S.; Rodriguez-Arias, E.; Vega, D. Nature of the Lewis Acid Sites on Molybdenum and Ruthenium Sulfides: An Electrostatic Potential Study. J. Phys. Chem. B 2005, 109, 23564.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 23564
-
-
Aray, Y.1
Rodriguez, J.2
Coll, S.3
Rodriguez-Arias, E.4
Vega, D.5
-
29
-
-
0042696221
-
Electrostatics for Exploring the Nature of Water Adsorption on the Laponite Sheets' Surface
-
Aray, Y.; Marquez, M.; Rodriguez, J.; Coll, S.; Simon-Manso, Y.; Gonzalez, C.; Weitz, D. Electrostatics for Exploring the Nature of Water Adsorption on the Laponite Sheets' Surface. J. Phys. Chem. B 2003, 107, 8946.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 8946
-
-
Aray, Y.1
Marquez, M.2
Rodriguez, J.3
Coll, S.4
Simon-Manso, Y.5
Gonzalez, C.6
Weitz, D.7
-
30
-
-
10844272290
-
Exploring the Nature of Wetting by Water of Surfaces of Alkane-Amidethiols Adsorbed on Gold Using the Electrostatic Potential Topology
-
Aray, Y.; Rodriguez, J.; Coll, D.; Gonzalez, C.; Marquez, M. Exploring the Nature of Wetting by Water of Surfaces of Alkane-Amidethiols Adsorbed on Gold Using the Electrostatic Potential Topology. J. Phys. Chem. B 2004, 108, 18942.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 18942
-
-
Aray, Y.1
Rodriguez, J.2
Coll, D.3
Gonzalez, C.4
Marquez, M.5
-
31
-
-
1442263797
-
Electrostatics for Exploring the Nature of the Hydrogen Bonding in Polyethylene Oxide Hydration
-
Aray, Y.; Marquez, M.; Rodriguez, J.; Vega, D.; Simon- Manso, Y.; Coll, S.; Gonzalez, C.; Weitz, D. Electrostatics for Exploring the Nature of the Hydrogen Bonding in Polyethylene Oxide Hydration. J. Phys. Chem. B 2004, 108, 2418.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 2418
-
-
Aray, Y.1
Marquez, M.2
Rodriguez, J.3
Vega, D.4
Simon- Manso, Y.5
Coll, S.6
Gonzalez, C.7
Weitz, D.8
-
32
-
-
0037137912
-
Adsorption of CO and CN- on transition metal surfaces: A comparative study of the bonding mechanism
-
Ample, F.; Curulla, D.; Fuster, F.; Clotet, A.; Ricart, J. M. Adsorption of CO and CN- on transition metal surfaces: a comparative study of the bonding mechanism. Surf. Sci. 2002, 497, 139.
-
(2002)
Surf. Sci
, vol.497
, pp. 139
-
-
Ample, F.1
Curulla, D.2
Fuster, F.3
Clotet, A.4
Ricart, J.M.5
-
33
-
-
0037104369
-
-
Mori-Sánchez, P.; Recio, J. M.; Silvi, B.; Sousa, C.; Mart?́n Pendás, A.; Luaña, V.; Illas, F. The rigorous characterization of MgO F centers as pseudoatoms. Phys. Rev. B 2002, 66, 075103.
-
Mori-Sánchez, P.; Recio, J. M.; Silvi, B.; Sousa, C.; Mart?́n Pendás, A.; Luaña, V.; Illas, F. The rigorous characterization of MgO F centers as pseudoatoms. Phys. Rev. B 2002, 66, 075103.
-
-
-
-
34
-
-
1842473606
-
Topological analysis of the metal-support interaction: The case of Pd atoms on oxide surfaces
-
Gomes, J. R. B.; Illas, F.; Silvi, B. Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces. Chem. Phys. Lett. 2004, 388, 132.
-
(2004)
Chem. Phys. Lett
, vol.388
, pp. 132
-
-
Gomes, J.R.B.1
Illas, F.2
Silvi, B.3
-
37
-
-
4244065401
-
-
Mart?́n Pendás, A.; Blanco, M. A.; Costales, A.; Mori Sanchez, P.; Luana, V. Non-nuclear Maxima of the Electron Density. Phys. ReV. Lett. 1999, 83, 1930.
-
Mart?́n Pendás, A.; Blanco, M. A.; Costales, A.; Mori Sanchez, P.; Luana, V. Non-nuclear Maxima of the Electron Density. Phys. ReV. Lett. 1999, 83, 1930.
-
-
-
-
38
-
-
36549100412
-
A simple mesure of electron localization in atomic and molecular systems
-
Becke, A. D.; Edgecombe, K. E. A simple mesure of electron localization in atomic and molecular systems. J. Chem. Phys. 1990, 92, 5397.
-
(1990)
J. Chem. Phys
, vol.92
, pp. 5397
-
-
Becke, A.D.1
Edgecombe, K.E.2
-
39
-
-
22744447543
-
Zur Theorie der Kermassen.
-
von Weizsäcker, C. F. Zur Theorie der Kermassen. Z. Phys. 1935, 96, 431.
-
(1935)
Z. Phys
, vol.96
, pp. 431
-
-
von Weizsäcker, C.F.1
-
40
-
-
33748225339
-
A New Look at Electron Localization
-
Savin, A.; Becke, A. D.; Flad, J.; Nesper, R.; Preuss, H.; von Schnering, H. G. A New Look at Electron Localization. Angew. Chem., Int. Ed. Engl. 1991, 30, 409.
-
(1991)
Angew. Chem., Int. Ed. Engl
, vol.30
, pp. 409
-
-
Savin, A.1
Becke, A.D.2
Flad, J.3
Nesper, R.4
Preuss, H.5
von Schnering, H.G.6
-
41
-
-
33745374559
-
Electron Localization in the Solid-State Structures of the Elements: The Diamond Structure
-
Savin, A.; Jepsen, O.; Flad, J.; Andersen, O. K.; Preuss, H.; von Schnering, H. G. Electron Localization in the Solid-State Structures of the Elements: the Diamond Structure. Angew. Chem., Int. Ed. Engl. 1992, 31, 187.
-
(1992)
Angew. Chem., Int. Ed. Engl
, vol.31
, pp. 187
-
-
Savin, A.1
Jepsen, O.2
Flad, J.3
Andersen, O.K.4
Preuss, H.5
von Schnering, H.G.6
-
42
-
-
0030773972
-
The Electron Localization Function
-
Savin, A.; Nesper, R.; Wengert, S.; Fässler, T. F. ELF: The Electron Localization Function. Angew. Chem., Int. Ed. Engl. 1997, 36, 1809.
-
(1997)
Angew. Chem., Int. Ed. Engl
, vol.36
, pp. 1809
-
-
Savin, A.1
Nesper, R.2
Wengert, S.3
Fässler, T.F.E.4
-
43
-
-
0001416322
-
Electron Localization in Molecules and Solids: The Meaning of ELF
-
Burdett, J. K.; McCormick, T. A. Electron Localization in Molecules and Solids: The Meaning of ELF. J. Phys. Chem. A 1998, 102, 6366.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 6366
-
-
Burdett, J.K.1
McCormick, T.A.2
-
44
-
-
28144433627
-
Electron Localization Function as Information Measure
-
Nalewajski, R. F.; Koster, A. M.; Escalante, S. Electron Localization Function as Information Measure. J. Phys. Chem. A 2005, 109, 10038.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 10038
-
-
Nalewajski, R.F.1
Koster, A.M.2
Escalante, S.3
-
45
-
-
0000809240
-
Interpretation of the Fermi hole curvature
-
Dobson, J. F. Interpretation of the Fermi hole curvature. J. Chem. Phys. 1991, 94, 4328.
-
(1991)
J. Chem. Phys
, vol.94
, pp. 4328
-
-
Dobson, J.F.1
-
46
-
-
11944253042
-
Electron localizability indicator for correlated wavefunctions. I. Parallel spin pairs
-
Kohout, M.; Pernal, K.; Wagner, F. R.; Grin, Y. Electron localizability indicator for correlated wavefunctions. I. Parallel spin pairs. Theor. Chem. Acc. 2004, 112, 453.
-
(2004)
Theor. Chem. Acc
, vol.112
, pp. 453
-
-
Kohout, M.1
Pernal, K.2
Wagner, F.R.3
Grin, Y.4
-
47
-
-
20844442790
-
Electron localizability indicator for correlated wavefunctions. I. Antiparallel spin pairs
-
Kohout, M.; Pernal, K.; Wagner, F. R.; Grin, Y. Electron localizability indicator for correlated wavefunctions. I. Antiparallel spin pairs. Theor. Chem. Acc. 2005, 113, 287.
-
(2005)
Theor. Chem. Acc
, vol.113
, pp. 287
-
-
Kohout, M.1
Pernal, K.2
Wagner, F.R.3
Grin, Y.4
-
48
-
-
0038680328
-
The Spin Pair Compositions as Local Indicators of the Nature of the Bonding
-
Silvi, B. The Spin Pair Compositions as Local Indicators of the Nature of the Bonding. J. Phys. Chem. A 2003, 107, 3081.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 3081
-
-
Silvi, B.1
-
49
-
-
33746061661
-
Electron localization function at the correlated level
-
Matito, E.; Silvi, B.; Duran, M.; Solà, M. Electron localization function at the correlated level. J. Chem. Phys. 2006, 125, 024301.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 024301
-
-
Matito, E.1
Silvi, B.2
Duran, M.3
Solà, M.4
-
50
-
-
33748225446
-
Localization of Electrons in Intermetallic Phases Containing Aluminium
-
Häussermann, U.; Wengert, S.; Nesper, R. Localization of Electrons in Intermetallic Phases Containing Aluminium. Angew. Chem., Int. Ed. Engl. 1994, 33, 2069.
-
(1994)
Angew. Chem., Int. Ed. Engl
, vol.33
, pp. 2069
-
-
Häussermann, U.1
Wengert, S.2
Nesper, R.3
-
51
-
-
0037009306
-
The synaptic order: A key concept to understand multicenter bonding
-
Silvi, B. The synaptic order: a key concept to understand multicenter bonding. J. Mol. Struct. 2002, 614, 3.
-
(2002)
J. Mol. Struct
, vol.614
, pp. 3
-
-
Silvi, B.1
-
52
-
-
0002144317
-
The Atom and the Molecule
-
Lewis, G. N. The Atom and the Molecule. J. Am. Chem. Soc. 1916, 38, 762.
-
(1916)
J. Am. Chem. Soc
, vol.38
, pp. 762
-
-
Lewis, G.N.1
-
54
-
-
0942301227
-
How topological partitions of the electron distributions reveal delocalization
-
Silvi, B. How topological partitions of the electron distributions reveal delocalization. Phys. Chem. Chem. Phys. 2004, 6, 256.
-
(2004)
Phys. Chem. Chem. Phys
, vol.6
, pp. 256
-
-
Silvi, B.1
-
55
-
-
27744481399
-
Sol evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches
-
Poater, J.; Duran, M. Sol evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches. Chem. ReV. 2005, 105, 3911.
-
Chem. Re
, vol.2005
, Issue.105
, pp. 3911
-
-
Poater, J.1
Duran, M.2
-
56
-
-
0035625605
-
A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules
-
Raub, S.; Jansen, G. A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules. Theor. Chem. Acc. 2001, 106, 223.
-
(2001)
Theor. Chem. Acc
, vol.106
, pp. 223
-
-
Raub, S.1
Jansen, G.2
-
57
-
-
0001518717
-
Quantum chemical shape: New density domain relations for the topology of molecular bodies, functional groups, and chemical bonding
-
Mezey, P. G. Quantum chemical shape: new density domain relations for the topology of molecular bodies, functional groups, and chemical bonding. Can. J. Chem. 1993, 72, 928.
-
(1993)
Can. J. Chem
, vol.72
, pp. 928
-
-
Mezey, P.G.1
-
58
-
-
22544446200
-
What can tell the topological analysis of ELF on hydrogen bonding
-
Alikhani, M. E.; Fuster, F.; Silvi, B. What can tell the topological analysis of ELF on hydrogen bonding. Struct. Chem. 2005, 16, 203.
-
(2005)
Struct. Chem
, vol.16
, pp. 203
-
-
Alikhani, M.E.1
Fuster, F.2
Silvi, B.3
-
59
-
-
0000393496
-
Computational tools for the electron localization function topological analysis
-
Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Computational tools for the electron localization function topological analysis. Comput. Chem. 1999, 23, 597.
-
(1999)
Comput. Chem
, vol.23
, pp. 597
-
-
Noury, S.1
Krokidis, X.2
Fuster, F.3
Silvi, B.4
-
60
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648.
-
(1993)
J. Chem. Phys
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
61
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. ReV. 1988, A38, 3098.
-
Phys. Re
, vol.1988
, Issue.A38
, pp. 3098
-
-
Becke, A.D.1
-
62
-
-
0345491105
-
Development of the Colle- Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, Y.; Parr, R. G. Development of the Colle- Salvetti correlation-energy formula into a functional of the electron density. Phys. ReV. 1988, B37, 785.
-
Phys. Re
, vol.1988
, Issue.B37
, pp. 785
-
-
Lee, C.1
Yang, Y.2
Parr, R.G.3
-
63
-
-
0038596731
-
Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr
-
Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr. Chem. Phys. Lett. 1989, 157, 200.
-
(1989)
Chem. Phys. Lett
, vol.157
, pp. 200
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
64
-
-
65249088055
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, G. Liu, A. L, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; G. Liu, A. L.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.;; Pople, J. A. Gaussian 03, Revision A.1; Gaussian Inc., Pittsburgh PA, 2003.
-
-
-
-
65
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15.
-
(1996)
Comput. Mater. Sci
, vol.6
, pp. 15
-
-
Kresse, G.1
Furthmüller, J.2
-
66
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. ReV. B 1996, 54, 11169.
-
(1996)
Phys. ReV. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
-
67
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
Perdew, J. P.; Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. ReV. 1992, B45, 13244.
-
Phys. Re
, vol.1992
, Issue.B45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
68
-
-
2442617487
-
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
-
Binkley, J. S.; Pople, J. A.; Hehre, W. J. Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements. J. Am. Chem. Soc. 1980, 102, 939.
-
(1980)
J. Am. Chem. Soc
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
69
-
-
33845555195
-
Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements
-
Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements. J. Am. Chem. Soc. 1982, 104, 2797.
-
(1982)
J. Am. Chem. Soc
, vol.104
, pp. 2797
-
-
Gordon, M.S.1
Binkley, J.S.2
Pople, J.A.3
Pietro, W.J.4
Hehre, W.J.5
-
70
-
-
0011965942
-
Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements
-
Pietro, W. J.; Francl, M. M.; Hehre, W. J.; Defrees, D. J.; Pople, J. A.; Binkley, J. S. Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements. J. Am. Chem. Soc. 1982, 104, 5039.
-
(1982)
J. Am. Chem. Soc
, vol.104
, pp. 5039
-
-
Pietro, W.J.1
Francl, M.M.2
Hehre, W.J.3
Defrees, D.J.4
Pople, J.A.5
Binkley, J.S.6
-
71
-
-
84988141861
-
Molecular orbital theory of the properties of inorganic and organometallic compounds. 4. Extended basis sets for third-and fourth-row, main-group elements
-
Dobbs, K. D.; Hehre, W. J. Molecular orbital theory of the properties of inorganic and organometallic compounds. 4. Extended basis sets for third-and fourth-row, main-group elements. J. Comput. Chem. 1986, 7, 359.
-
(1986)
J. Comput. Chem
, vol.7
, pp. 359
-
-
Dobbs, K.D.1
Hehre, W.J.2
-
72
-
-
84988112847
-
Molecular orbital theory of the properties of inorganic and organometallic compounds. 5. Extended basis sets for first-row transition metals
-
Dobbs, K. D.; Hehre, W. J. Molecular orbital theory of the properties of inorganic and organometallic compounds. 5. Extended basis sets for first-row transition metals. J. Comput. Chem. 1987, 8, 861.
-
(1987)
J. Comput. Chem
, vol.8
, pp. 861
-
-
Dobbs, K.D.1
Hehre, W.J.2
-
73
-
-
84871585496
-
Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for first-row transition metals
-
Dobbs, K. D.; Hehre, W. J. Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for first-row transition metals. J. Comput. Chem. 1987, 8, 880.
-
(1987)
J. Comput. Chem
, vol.8
, pp. 880
-
-
Dobbs, K.D.1
Hehre, W.J.2
-
74
-
-
65249142887
-
-
Amira 3.0; TGS, Template Graphics Sofware, Inc., San Diego, CA, 2002.
-
Amira 3.0; TGS, Template Graphics Sofware, Inc., San Diego, CA, 2002.
-
-
-
-
75
-
-
0007328673
-
The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms
-
Pauling, L. The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms. J. Am. Chem. Soc. 1932, 54, 3570.
-
(1932)
J. Am. Chem. Soc
, vol.54
, pp. 3570
-
-
Pauling, L.1
-
77
-
-
49749163974
-
A Scale of Electronegativity Based on Electrostatic Force
-
Allred, A. L.; Rochov, E. G. A Scale of Electronegativity Based on Electrostatic Force. J. Inorg. Nucl. Chem. 1958, 5, 264.
-
(1958)
J. Inorg. Nucl. Chem
, vol.5
, pp. 264
-
-
Allred, A.L.1
Rochov, E.G.2
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