-
1
-
-
73649102108
-
-
K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201
-
(2009)
Phys. Rev. Lett.
, vol.109
, pp. 263201
-
-
Pernal, K.1
Podeswa, R.2
Patkowski, K.3
Szalewicz, K.4
-
3
-
-
0038047332
-
The Transition of Chemisorbed Hydrogen into Subsurface Sites on Pd(311)
-
Farias, D.; Rieder, K. H. The Transition of Chemisorbed Hydrogen into Subsurface Sites on Pd(311) Rep. Prog. Phys. 1998, 61, 1575-1664
-
(1998)
Rep. Prog. Phys.
, vol.61
, pp. 1575-1664
-
-
Farias, D.1
Rieder, K.H.2
-
4
-
-
79959559526
-
Surface Deposition and Imaging of Large Ag Clusters formed in He Droplets
-
Loginov, E.; Gómez, L. F.; Vilesov, A. F. Surface Deposition and Imaging of Large Ag Clusters formed in He Droplets J. Phys. Chem. A 2011, 115, 7199-7204
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 7199-7204
-
-
Loginov, E.1
Gómez, L.F.2
Vilesov, A.F.3
-
6
-
-
0037233037
-
The Surface Science of Titanium Dioxide
-
Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48, 53-229
-
(2003)
Surf. Sci. Rep.
, vol.48
, pp. 53-229
-
-
Diebold, U.1
-
8
-
-
0035891138
-
Photoelectrochemical Cells
-
Grätzel, M. Photoelectrochemical Cells Nature 2001, 414, 338-344
-
(2001)
Nature
, vol.414
, pp. 338-344
-
-
Grätzel, M.1
-
10
-
-
78650830129
-
-
Universitá Torino, Torino
-
Dovesi, R.; Saunderds, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Doll, K.; Harrison, N. M.; Civalleri, B.; Bush, I. J. CRYSTAL09 User's Manua l, Universitá Torino, Torino, 2010; http://www.crystal.unito.it.
-
(2010)
CRYSTAL09 User's Manua L
-
-
Dovesi, R.1
Saunderds, V.R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Pascale, F.6
Doll, K.7
Harrison, N.M.8
Civalleri, B.9
Bush, I.J.10
-
11
-
-
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, 11169-11186
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
12
-
-
84881495213
-
Accounting for van der Waals Interactions between Adsorbates and Surfaces in Density Functional Theory Based Calculations: Selected Examples
-
Prates Ramalho, J. P.; Gomes, J. R. B.; Illas, F. Accounting for van der Waals Interactions between Adsorbates and Surfaces in Density Functional Theory Based Calculations: Selected Examples RSC Adv. 2013, 3, 13085-13100
-
(2013)
RSC Adv.
, vol.3
, pp. 13085-13100
-
-
Prates Ramalho, J.P.1
Gomes, J.R.B.2
Illas, F.3
-
13
-
-
0001568133
-
Computed and Measured Transport Coefficients for CO-He mixtures: Testing a Density Functional Approach
-
Gianturco, F. A.; Paesani, F.; Laranjeira, M. F.; Vassilenko, V.; Cunha, M. A.; Shashkov, A. G.; Zolotoukhina, A. F. Computed and Measured Transport Coefficients for CO-He mixtures: Testing a Density Functional Approach Mol. Phys. 1998, 94, 605-622
-
(1998)
Mol. Phys.
, vol.94
, pp. 605-622
-
-
Gianturco, F.A.1
Paesani, F.2
Laranjeira, M.F.3
Vassilenko, V.4
Cunha, M.A.5
Shashkov, A.G.6
Zolotoukhina, A.F.7
-
14
-
-
0000460345
-
+ Clusters via Vibrational Predissociation
-
+ Clusters via Vibrational Predissociation Chem. Phys. Lett. 1995, 242, 336-342
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 336-342
-
-
De Lara, M.P.1
Villarreal, P.2
Delgado-Barrio, G.3
Miret-Artés, S.4
Buonomo, E.5
Gianturco, F.A.6
-
15
-
-
0037039459
-
Empirical Correction to Density Functional Theory for van der Waals Interactions
-
Wu, Q.; Yang, W. T. Empirical Correction to Density Functional Theory for van der Waals Interactions J. Chem. Phys. 2002, 116, 515-524
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 515-524
-
-
Wu, Q.1
Yang, W.T.2
-
16
-
-
33750559983
-
Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
17
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
18
-
-
80755185211
-
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
-
Steinmann, S. N.; Corminboeuf, C. Comprehensive Benchmarking of a Density-Dependent Dispersion Correction J. Chem. Theory Comput. 2011, 7, 3567-3577
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3567-3577
-
-
Steinmann, S.N.1
Corminboeuf, C.2
-
19
-
-
3242718844
-
Van der Waals Density functional for General Geometries
-
Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals Density functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
20
-
-
76749133186
-
Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory Application to Graphite and Graphitic Systems
-
Dappe, Y. J.; Ortega, J.; Flores, F. Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory Application to Graphite and Graphitic Systems Lect. Notes Phys. 2010, 795, 45-79
-
(2010)
Lect. Notes Phys.
, vol.795
, pp. 45-79
-
-
Dappe, Y.J.1
Ortega, J.2
Flores, F.3
-
21
-
-
84860289127
-
Adsorption of Rare- Gas Atoms on Cu(111) and Pb(111) Surfaces by van der Waals Corrected Density Functional Theory
-
Silvestrelli, P. L.; Ambrosetti, A.; Grubisiĉ, S.; Ancilotto, F. Adsorption of Rare- Gas Atoms on Cu(111) and Pb(111) Surfaces by van der Waals Corrected Density Functional Theory Phys. Rev. B 2012, 85, 165405
-
(2012)
Phys. Rev. B
, vol.85
, pp. 165405
-
-
Silvestrelli, P.L.1
Ambrosetti, A.2
Grubisiĉ, S.3
Ancilotto, F.4
-
22
-
-
67650463388
-
Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions
-
Su, P.; Li, H. Energy Decomposition Analysis of Covalent Bonds and Intermolecular Interactions J. Chem. Phys. 2009, 131, 014102
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 014102
-
-
Su, P.1
Li, H.2
-
24
-
-
3943061919
-
Stability and Structure of Rare-Gas Ionic Clusters Using Density Functional Methods: A Study of Helium Clusters
-
Gianturco, F. A.; de Lara-Castells, M. P. Stability and Structure of Rare-Gas Ionic Clusters Using Density Functional Methods: a Study of Helium Clusters Int. J. Quantum Chem. 1996, 60, 593-608
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 593-608
-
-
Gianturco, F.A.1
De Lara-Castells, M.P.2
-
25
-
-
0030535267
-
Structure and Anisotropy of Ionic clusters Using Density Functional Theory
-
Gianturco, F. A.; de Lara-Castells, M. P. Structure and Anisotropy of Ionic clusters Using Density Functional Theory Chem. Phys. 1996, 208, 25-34
-
(1996)
Chem. Phys.
, vol.208
, pp. 25-34
-
-
Gianturco, F.A.1
De Lara-Castells, M.P.2
-
26
-
-
73649102108
-
Dispersionless Density Functional Theory
-
Pernal, K.; Podeszwa, R.; Patkowski, K.; Szalewicz, K. Dispersionless Density Functional Theory Phys. Rev. Lett. 2009, 103, 263201
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 263201
-
-
Pernal, K.1
Podeszwa, R.2
Patkowski, K.3
Szalewicz, K.4
-
27
-
-
84860451946
-
Density Functional Theory Overcomes the Failure of Predicting Intermolecular Interaction Energies
-
Podeszwa, R.; Szalewicz, K. Density Functional Theory Overcomes the Failure of Predicting Intermolecular Interaction Energies J. Chem. Phys. 2012, 136, 161102
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 161102
-
-
Podeszwa, R.1
Szalewicz, K.2
-
28
-
-
77349102056
-
Extension of the Hartree- Fock Plus Dispersion Method by First-Order Correlation Effects
-
Podeszwa, R.; Pernal, K.; Patkowski, K.; Szalewicz, K. Extension of the Hartree- Fock Plus Dispersion Method by First-Order Correlation Effects J. Phys. Chem. Lett. 2010, 1, 550
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 550
-
-
Podeszwa, R.1
Pernal, K.2
Patkowski, K.3
Szalewicz, K.4
-
29
-
-
84862180062
-
Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions
-
Podeszwa, R.; Cencek, W.; Szalewicz, K. Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions J. Chem. Theory Comput. 2012, 8, 1963-1969
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1963-1969
-
-
Podeszwa, R.1
Cencek, W.2
Szalewicz, K.3
-
30
-
-
33646464890
-
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
-
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
31
-
-
0001312393
-
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
-
Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Chem. Rev. 1994, 94, 1887-1930
-
(1994)
Chem. Rev.
, vol.94
, pp. 1887-1930
-
-
Jeziorski, B.1
Moszynski, R.2
Szalewicz, K.3
-
32
-
-
84859396831
-
Symmetry-Adapted Perturbation Theory of Intermolecular Forces
-
Szalewicz, K. Symmetry-Adapted Perturbation Theory of Intermolecular Forces WIREs Comput. Mol. Sci. 2012, 2, 254-272
-
(2012)
WIREs Comput. Mol. Sci.
, vol.2
, pp. 254-272
-
-
Szalewicz, K.1
-
33
-
-
0037427675
-
Intermolecular Dispersion Energies from Time-Dependent Density Functional Theory
-
Hesselmann, A.; Jansen, G. Intermolecular Dispersion Energies from Time-Dependent Density Functional Theory Chem. Phys. Lett. 2003, 367, 778-784
-
(2003)
Chem. Phys. Lett.
, vol.367
, pp. 778-784
-
-
Hesselmann, A.1
Jansen, G.2
-
34
-
-
0042386558
-
Dispersion Energy from Density-Functionl Theory Description of Monomers
-
Misquitta, A. J.; Jeziorski, B.; Szalewicz, K. Dispersion Energy from Density-Functionl Theory Description of Monomers Phys. Rev. Lett. 2003, 91, 033201
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 033201
-
-
Misquitta, A.J.1
Jeziorski, B.2
Szalewicz, K.3
-
35
-
-
28844492655
-
Intermolecular Potentials based on Symmetry-Adapted Perturbation Theory with Dispersion Energies from Time-Dependent Density-Functional Calculations
-
Misquitta, A. J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. Intermolecular Potentials based on Symmetry-Adapted Perturbation Theory with Dispersion Energies from Time-Dependent Density-Functional Calculations J. Chem. Phys. 2005, 123, 214103
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 214103
-
-
Misquitta, A.J.1
Podeszwa, R.2
Jeziorski, B.3
Szalewicz, K.4
-
36
-
-
79955597447
-
-
Werner, H.-J.;; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushchenkov, A. O.; Rauhut, G.; MOLPRO, version 2012.1, a package of ab initio programs, see http://www.molpro.net.
-
MOLPRO, Version 2012.1, A Package of Ab Initio Programs, See
-
-
Werner, H.-J.1
Knowles, P.J.2
Knizia, G.3
Manby, F.R.4
Schütz, M.5
Celani, P.6
Korona, T.7
Lindh, R.8
Mitrushchenkov, A.O.9
Rauhut, G.10
-
37
-
-
84555218341
-
First Principles Potential for the Acetylene Dimer and Refinement by Fitting to Experiments
-
Leforestier, C.; Tekin, A.; Jansen, G.; Herman, M. First Principles Potential for the Acetylene Dimer and Refinement by Fitting to Experiments J. Chem. Phys. 2011, 135, 234306
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 234306
-
-
Leforestier, C.1
Tekin, A.2
Jansen, G.3
Herman, M.4
-
38
-
-
22944489600
-
Density-Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies
-
Hesselmann, A.; Jansen, G.; Schütz, M. Density-Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies J. Chem. Phys. 2005, 122, 014103
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014103
-
-
Hesselmann, A.1
Jansen, G.2
Schütz, M.3
-
39
-
-
33746818153
-
Density Fitting Methods in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers
-
Bukowski, R.; Podeszwa, R.; Szalewicz, K. Density Fitting Methods in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers J. Chem. Theory Comput. 2006, 2, 400-412
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 400-412
-
-
Bukowski, R.1
Podeszwa, R.2
Szalewicz, K.3
-
40
-
-
84861162129
-
Adsorption of a Water Molecule on the MgO(100) Surface as Described by Cluster and Slab Models
-
Karalti, O.; Alfé, D.; Gillan, M. J.; Jordan, K. D. Adsorption of a Water Molecule on the MgO(100) Surface as Described by Cluster and Slab Models Phys. Chem. Chem. Phys. 2012, 14, 7846-7853
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 7846-7853
-
-
Karalti, O.1
Alfé, D.2
Gillan, M.J.3
Jordan, K.D.4
-
41
-
-
37149036190
-
A Simple and Efficient CCSD(T)-F12 Approximation
-
Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 221106
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
42
-
-
59949093519
-
Simplified CCSD(T)-F12 Methods: Theory and Benchmarks
-
Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 054104
-
-
Knizia, G.1
Adler, T.B.2
Werner, H.-J.3
-
43
-
-
84861170824
-
CRYSCOR: A Program for the Post-Hartree-Fock Treatment of Periodic Systems
-
Pisani, C.; Schütz, M.; Casassa, S.; Usvyat, D.; Maschio, L.; Lorenz, M.; Erba, A. CRYSCOR: a Program for the Post-Hartree-Fock Treatment of Periodic Systems Phys. Chem. Chem. Phys. 2012, 14, 7615
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 7615
-
-
Pisani, C.1
Schütz, M.2
Casassa, S.3
Usvyat, D.4
Maschio, L.5
Lorenz, M.6
Erba, A.7
-
44
-
-
78651337701
-
Periodic Quantum Mechanical Simulation of the He-MgO(100) Interaction Potential
-
Martínez-Casado, R.; Mallia, G.; Usvyat, D.; Maschio, L.; Casassa, S.; Schütz, M.; Harrison, N. M. Periodic Quantum Mechanical Simulation of the He-MgO(100) Interaction Potential J. Chem. Phys. 2011, 134, 014706
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 014706
-
-
Martínez-Casado, R.1
Mallia, G.2
Usvyat, D.3
Maschio, L.4
Casassa, S.5
Schütz, M.6
Harrison, N.M.7
-
45
-
-
67249119093
-
Second-order Møller-Plesset Perturbation Theory Applied to Extended Systems I. Within the Projector-Augmented-Wave Formalism using a Plane Wave Basis Set
-
Marsman, M.; Grüneis, A.; Paier, J.; Kresse, G. Second-order Møller-Plesset Perturbation Theory Applied to Extended Systems I. Within the Projector-Augmented-Wave Formalism using a Plane Wave Basis Set J. Chem. Phys. 2009, 130, 184103
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 184103
-
-
Marsman, M.1
Grüneis, A.2
Paier, J.3
Kresse, G.4
-
46
-
-
80052799632
-
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
-
Grüneis, A.; Booth, G.; Marsman, M.; Spencer, J.; Alavi, A.; Kresse, G. Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set J. Chem. Theory Comput. 2011, 7, 2780-2785
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2780-2785
-
-
Grüneis, A.1
Booth, G.2
Marsman, M.3
Spencer, J.4
Alavi, A.5
Kresse, G.6
-
47
-
-
5844422302
-
Correlation-Energy of Diamond
-
Stoll, H. Correlation-Energy of Diamond Phys. Rev. B 1992, 46, 6700-6704
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6700-6704
-
-
Stoll, H.1
-
48
-
-
0542378987
-
Ground-State Properties of Rutile: Electron-Correlation Effects
-
Rościszewski, K.; Doll, K.; Paulus, B.; Fulde, P.; Stoll, H. Ground-State Properties of Rutile: Electron-Correlation Effects Phys. Rev. B 1998, 57, 14667-14672
-
(1998)
Phys. Rev. B
, vol.57
, pp. 14667-14672
-
-
Rościszewski, K.1
Doll, K.2
Paulus, B.3
Fulde, P.4
Stoll, H.5
-
49
-
-
0001303496
-
On the Correlation-Energy of Graphite
-
Stoll, H. On the Correlation-Energy of Graphite J. Chem. Phys. 1992, 97, 8449-8454
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 8449-8454
-
-
Stoll, H.1
-
50
-
-
84861137232
-
Wavefunction-Based Electron Correlation Methods for Solids
-
Müller, C.; Paulus, B. Wavefunction-Based Electron Correlation Methods for Solids Phys. Chem. Chem. Phys. 2012, 14, 7605-7614
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 7605-7614
-
-
Müller, C.1
Paulus, B.2
-
52
-
-
79959560868
-
Method of Local Increments for the Calculation of Adsorption Energies of Atoms and Small Molecules on Solid Surfaces II. CO/MgO(001)
-
Staemmler, V. Method of Local Increments for the Calculation of Adsorption Energies of Atoms and Small Molecules on Solid Surfaces II. CO/MgO(001) J. Phys. Chem. A 2011, 115, 7153-7160
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 7153-7160
-
-
Staemmler, V.1
-
53
-
-
79960771480
-
On the Physisorption of Water on Graphene: A CCSD(T) Study
-
Voloshina, E.; Usvyat, D.; Schütz, M.; Dedkov, Y.; Paulus, B. On the Physisorption of Water on Graphene: A CCSD(T) Study Phys. Chem. Chem. Phys. 2011, 13, 12041-12047
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 12041-12047
-
-
Voloshina, E.1
Usvyat, D.2
Schütz, M.3
Dedkov, Y.4
Paulus, B.5
-
54
-
-
33747853161
-
A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors
-
Birkenheuer, U.; Fulde, P.; Stoll, H. A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors Theor. Chem. Acc. 2006, 116, 398-403
-
(2006)
Theor. Chem. Acc.
, vol.116
, pp. 398-403
-
-
Birkenheuer, U.1
Fulde, P.2
Stoll, H.3
-
55
-
-
33747824337
-
-
Max-Planck Institut für Physik komplexer Systeme: Dresden, Germany
-
Roetti, C.; Dovesi, R.; von Armin, M.; Alsheimer, W.; Birkenheuer, U. The CRYSTAL-MOLPRO interface; Max-Planck Institut für Physik komplexer Systeme: Dresden, Germany.
-
The CRYSTAL-MOLPRO Interface
-
-
Roetti, C.1
Dovesi, R.2
Von Armin, M.3
Alsheimer, W.4
Birkenheuer, U.5
-
56
-
-
80052335910
-
A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave-Function-Based Study
-
de Lara-Castells, M. P.; Mitrushchenkov, A. O. A Finite Cluster Approach to an Extended Transition Metal Oxide: a Wave-Function-Based Study J. Phys. Chem. C 2011, 115, 17540-17557
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 17540-17557
-
-
De Lara-Castells, M.P.1
Mitrushchenkov, A.O.2
-
57
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
58
-
-
0039463645
-
Finite Difference Boundary Value Method for Solving One-Dimensional Eigenvalue Equations
-
Truhlar, D. G. Finite Difference Boundary Value Method for Solving One-Dimensional Eigenvalue Equations J. Comput. Phys. 1972, 10, 123-132
-
(1972)
J. Comput. Phys.
, vol.10
, pp. 123-132
-
-
Truhlar, D.G.1
-
59
-
-
0000594204
-
Adsorption of Nitrogen on Rutile (110)
-
Rittner, F.; Fink, R.; Boddenberg, B.; Staemmler, V. Adsorption of Nitrogen on Rutile (110) Ab Initio Cluster Calculations. Phys. Rev. B 1998, 57, 4160-4171
-
(1998)
Ab Initio Cluster Calculations. Phys. Rev. B
, vol.57
, pp. 4160-4171
-
-
Rittner, F.1
Fink, R.2
Boddenberg, B.3
Staemmler, V.4
-
60
-
-
77955373016
-
2(110)(1×1): Confirming Experimental Conclusions
-
2(110)(1×1): Confirming Experimental Conclusions Phys. Rev. B 2010, 81, 153404
-
(2010)
Phys. Rev. B
, vol.81
, pp. 153404
-
-
Busayaporn, W.1
Torrelles, X.2
Wander, A.3
Tomić, S.4
Ernst, A.5
Montanari, B.6
Harrison, N.M.7
Bikondoa, O.8
Jourmard, I.9
Zegenhagen, J.10
-
61
-
-
84890021933
-
Calculation of Small Molecular Interactions by Differences of Separate Total Energies. Some Procedures with Reduced Errors
-
Boys, S. F.; Bernardi, F. Calculation of Small Molecular Interactions by Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
62
-
-
84868380628
-
The Method of Increments - A Wavefunction-Based Correlation Method for Extended Systems
-
Manby, F. R. CRC Press: New York
-
Paulus, B.; Stoll, H. The Method of Increments-a Wavefunction-Based Correlation Method for Extended Systems. In Accurate Condensed-Phase Quantum Chemistry; Manby, F. R., Ed.; CRC Press: New York, 2010.
-
(2010)
Accurate Condensed-Phase Quantum Chemistry
-
-
Paulus, B.1
Stoll, H.2
-
63
-
-
33645580725
-
The Method of Increments - A Wavefunction-based Ab Initio Correlation Method for Solids
-
Paulus, B. The Method of Increments-A Wavefunction-based Ab Initio Correlation Method for Solids Phys. Rep. 2006, 428, 1-52
-
(2006)
Phys. Rep.
, vol.428
, pp. 1-52
-
-
Paulus, B.1
-
64
-
-
0039359366
-
-
Clementi, E. D. Reidel Publishing Company: Cagliari
-
Jeziorski, B.; Moszyinski, R.; Ratkiewicz, A.; Rybak, S.; Szalewicz, K.; Williams, H. L. In Methods and Techniques in Computational Chemistry; METECC94; Clementi, E., Ed.; D. Reidel Publishing Company: Cagliari, 1993; Vol. B, p 79.
-
(1993)
Methods and Techniques in Computational Chemistry; METECC94
, vol.B
, pp. 79
-
-
Jeziorski, B.1
Moszyinski, R.2
Ratkiewicz, A.3
Rybak, S.4
Szalewicz, K.5
Williams, H.L.6
-
65
-
-
0001475454
-
Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model
-
Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
66
-
-
0037842487
-
Shape Corrections to Exchange-Correlation Potentials by Gradient-Regulated Seamless Connection of Model Potentials for Inner and Outer region
-
Grüning, M.; Gritsenko, O. V.; van Gisbergen, S. V. A.; Baerends, E. J. Shape Corrections to Exchange-Correlation Potentials by Gradient-Regulated Seamless Connection of Model Potentials for Inner and Outer region J. Chem. Phys. 2001, 114, 652-660
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 652-660
-
-
Grüning, M.1
Gritsenko, O.V.2
Van Gisbergen, S.V.A.3
Baerends, E.J.4
-
67
-
-
21244446228
-
Symmetry-Adapted Perturbation-Theory Calculations of Intermolecular Forces employing Density-Functional Description of Monomers
-
Misquitta, A. J.; Szalewicz, K. Symmetry-Adapted Perturbation-Theory Calculations of Intermolecular Forces employing Density-Functional Description of Monomers J. Chem. Phys. 2005, 122, 214109
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 214109
-
-
Misquitta, A.J.1
Szalewicz, K.2
-
68
-
-
33644852606
-
Ionization Energy Evaluation
-
NIST Standard Reference Database No. 69
-
Lias, S. G. Ionization Energy Evaluation. NIST Chemistry Web-Book; NIST Standard Reference Database No. 69; http//webbok.nist.gov.
-
NIST Chemistry Web-Book
-
-
Lias, S.G.1
-
70
-
-
0002301098
-
Density Functional Theory of Time-Dependent Phenomena
-
Gross, E. K. U; Dobson, J. F.; Petersilka, M. Density Functional Theory of Time-Dependent Phenomena Top. Curr. Chem. 1996, 181, 81-172
-
(1996)
Top. Curr. Chem.
, vol.181
, pp. 81-172
-
-
Gross, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
71
-
-
0003519069
-
The Phase Stability, Surface Structure and Defect Chemistry of Titanium Dioxide from First Principles Techniques
-
University of Manchester, Manchester
-
Muscat, J. The Phase Stability, Surface Structure and Defect Chemistry of Titanium Dioxide from First Principles Techniques, Ph.D. Thesis. University of Manchester, Manchester, 1999.
-
(1999)
Ph.D. Thesis
-
-
Muscat, J.1
-
72
-
-
26444474547
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. Calculation of Static Electrical Response Properties
-
Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. Calculation of Static Electrical Response Properties J. Chem. Phys. 1994, 100, 2975-2988
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2975-2988
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
74
-
-
10844224532
-
Fast Hartree-Fock Theory Using local Density Fitting Approximations
-
Polly, R.; Werner, H.-J.; Manby, F. R.; Knowles, P. J. Fast Hartree-Fock Theory Using local Density Fitting Approximations Mol. Phys. 2004, 102, 2311-2321
-
(2004)
Mol. Phys.
, vol.102
, pp. 2311-2321
-
-
Polly, R.1
Werner, H.-J.2
Manby, F.R.3
Knowles, P.J.4
-
75
-
-
0036385792
-
A Fully Direct RI-HF Algorithm: Implementation, Optimised Auxiliary Basis Sets, Demonstration of Accuracy and Efficiency
-
Weigend, F. A Fully Direct RI-HF Algorithm: Implementation, Optimised Auxiliary Basis Sets, Demonstration of Accuracy and Efficiency Phys. Chem. Chem. Phys. 2002, 4, 4285-4291
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 4285-4291
-
-
Weigend, F.1
-
76
-
-
0037154597
-
Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations
-
Weigend, F.; Köhn, A.; Hättig, C. Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations J. Chem. Phys. 2002, 116, 3175-3183
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 3175-3183
-
-
Weigend, F.1
Köhn, A.2
Hättig, C.3
-
77
-
-
40149107023
-
Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar
-
Peterson, K. A.; Adler, T. B.; Werner, H.-J. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128, 084102
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084102
-
-
Peterson, K.A.1
Adler, T.B.2
Werner, H.-J.3
-
78
-
-
37649016929
-
Hartree-Fock Exchange Fitting Basis Sets for H to Rn
-
Weigend, F. Hartree-Fock Exchange Fitting Basis Sets for H to Rn J. Comput. Chem. 2008, 29, 167-175
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 167-175
-
-
Weigend, F.1
-
79
-
-
4444367231
-
Improving on the Resolution of the Identity in Linear R12 Ab Initio Theories
-
Valeev, E. F. Improving on the Resolution of the Identity in Linear R12 Ab Initio Theories Chem. Phys. Lett. 2004, 395, 190-195
-
(2004)
Chem. Phys. Lett.
, vol.395
, pp. 190-195
-
-
Valeev, E.F.1
-
80
-
-
56349130840
-
Optimized Auxiliary Basis Sets for Explicitly Correlated Methods
-
Yousaf, K. E.; Peterson, K. A. Optimized Auxiliary Basis Sets for Explicitly Correlated Methods J. Chem. Phys. 2008, 129, 184108
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 184108
-
-
Yousaf, K.E.1
Peterson, K.A.2
-
81
-
-
71849092022
-
Optimized Complementary Auxiliary Basis Sets for Explicitly Correlated Methods: Aug-cc-pVnZ Orbital Basis Sets
-
Yousaf, K. E.; Peterson, K. A. Optimized Complementary Auxiliary Basis Sets for Explicitly Correlated Methods: aug-cc-pVnZ Orbital Basis Sets Chem. Phys. Lett. 2009, 476, 303-307
-
(2009)
Chem. Phys. Lett.
, vol.476
, pp. 303-307
-
-
Yousaf, K.E.1
Peterson, K.A.2
-
82
-
-
84863407680
-
Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core-Valence Basis Sets
-
Hill, J. G.; Peterson, K. A. Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core-Valence Basis Sets J. Chem. Theory Comput. 2012, 8, 518-526
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 518-526
-
-
Hill, J.G.1
Peterson, K.A.2
-
83
-
-
84903362737
-
Explicitly Correlated Composite Thermochemistry of Transition Metal Species
-
Bross, D. H.; Hill, J. G.; Werner, H.-J.; Peterson, K. A. Explicitly Correlated Composite Thermochemistry of Transition Metal Species J. Chem. Phys. 2013, 139, 094302
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 094302
-
-
Bross, D.H.1
Hill, J.G.2
Werner, H.-J.3
Peterson, K.A.4
-
84
-
-
84876131310
-
Ab initio Ro-Vibrational Spectroscopy of the Group 11 Cyanides: CuCN, AgCN, and AuCN
-
Hill, J. G.; Mitrushchenkov, A. O.; Peterson, K. A. Ab initio Ro-Vibrational Spectroscopy of the Group 11 Cyanides: CuCN, AgCN, and AuCN J. Chem. Phys. 2013, 138, 134314
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 134314
-
-
Hill, J.G.1
Mitrushchenkov, A.O.2
Peterson, K.A.3
-
85
-
-
0000724478
-
Basis-Set Convergence of Correlated Calculations on Water
-
Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-Set Convergence of Correlated Calculations on Water J. Chem. Phys. 1997, 106, 9639-9646
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639-9646
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
86
-
-
84864237718
-
On the Accuracy of Explicitly Correlated Coupled-Cluster Interaction Energies - Have Orbital Results been Beaten Yet?
-
Patkowski, K. On the Accuracy of Explicitly Correlated Coupled-Cluster Interaction Energies-Have Orbital Results been Beaten Yet? J. Chem. Phys. 2012, 137, 034103
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 034103
-
-
Patkowski, K.1
-
88
-
-
70450240895
-
Extrapolating MP2 and CCSD Explicitly Correlated Correlation Energies to the Complete Basis Set Limit with First and Second Row Correlation Consistent Basis Sets
-
Hill, J. G.; Peterson, K. A.; Knizia, G.; Werner, H.-J. Extrapolating MP2 and CCSD Explicitly Correlated Correlation Energies to the Complete Basis Set Limit with First and Second Row Correlation Consistent Basis Sets J. Chem. Phys. 2009, 131, 194105
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 194105
-
-
Hill, J.G.1
Peterson, K.A.2
Knizia, G.3
Werner, H.-J.4
-
89
-
-
3042691933
-
Canonical Configurational Interaction Prodecure
-
Foster, J. M.; Boys, S. F. Canonical Configurational Interaction Prodecure Rev. Mod. Phys. 1960, 32, 300-302
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 300-302
-
-
Foster, J.M.1
Boys, S.F.2
-
90
-
-
84867273168
-
Improved Description of Soft Layered Materials with van der Waals Density Functional Theory
-
Graziano, G.; Klimes, J.; Fernández-Alonso, F.; Michaelides, A. Improved Description of Soft Layered Materials with van der Waals Density Functional Theory J. Phys.: Condens. Matter 2012, 24, 424216
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 424216
-
-
Graziano, G.1
Klimes, J.2
Fernández-Alonso, F.3
Michaelides, A.4
-
91
-
-
23044473290
-
A CSOV Study of the Difference between HF and DFT Intermolecular Interaction Energy Values: The Importance of the Charge Transfer Contribution
-
Piquemal, J.-P.; Marquez, A.; Parisel, O.; Giessner-Pettre, C. A CSOV Study of the Difference Between HF and DFT Intermolecular Interaction Energy Values: The Importance of the Charge Transfer Contribution J. Comput. Chem. 2005, 26, 1052-1062
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1052-1062
-
-
Piquemal, J.-P.1
Marquez, A.2
Parisel, O.3
Giessner-Pettre, C.4
-
92
-
-
85029400214
-
Comment on Generalized Gradient Approximation Made Simple
-
Zhang, Y. K.; Yang, W. T. Comment on Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1998, 80, 890
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 890
-
-
Zhang, Y.K.1
Yang, W.T.2
-
93
-
-
0030086793
-
Electronic Oxide Polarizability and Optical Basicity of Simple Oxides. i
-
Dimitrov, V.; Sakka, S. Electronic Oxide Polarizability and Optical Basicity of Simple Oxides. I J. Appl. Phys. 1996, 79, 1736-1740
-
(1996)
J. Appl. Phys.
, vol.79
, pp. 1736-1740
-
-
Dimitrov, V.1
Sakka, S.2
-
94
-
-
33748810633
-
Intermolecular Potential Energy Curves: Theory and Calculations on the Helium-Helium Potential
-
Kestner, N. R.; Sinanoglu, O. Intermolecular Potential Energy Curves: Theory and Calculations on the Helium-Helium Potential J. Chem. Phys. 1966, 45, 194-207
-
(1966)
J. Chem. Phys.
, vol.45
, pp. 194-207
-
-
Kestner, N.R.1
Sinanoglu, O.2
-
95
-
-
84890244854
-
A Coupled Cluster Treatment of Intramonomer Electron Correlation Within Symmetry-Adapted Perturbation Theory: Benchmark Calculations and a Comparison with a Density-Functional Theory Description
-
Korona, T. A Coupled Cluster Treatment of Intramonomer Electron Correlation Within Symmetry-Adapted Perturbation Theory: Benchmark Calculations and a Comparison with a Density-Functional Theory Description Mol. Phys. 2013, 111, 3705-3715
-
(2013)
Mol. Phys.
, vol.111
, pp. 3705-3715
-
-
Korona, T.1
-
96
-
-
84872131607
-
Incremental CCSD(T)(F12)|MP2-F12-A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules
-
Friedrich, J.; Walczak, K. Incremental CCSD(T)(F12)|MP2-F12-A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules J. Chem. Theory Comput. 2013, 9, 408-417
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 408-417
-
-
Friedrich, J.1
Walczak, K.2
-
97
-
-
36549091857
-
An improved Simple-Model for the van der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients
-
Tang, K. T.; Toennies, J. P. An improved Simple-Model for the van der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients J. Chem. Phys. 1984, 80, 3726-3741
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3726-3741
-
-
Tang, K.T.1
Toennies, J.P.2
-
98
-
-
34047113338
-
How Accurate is the Density Functional Theory Combined with Symmetry-Adapted Perturbation Theory Approach for CH- π and π - π Interactions? A Comparison to Supermolecular Calculations for the Acetylene-Benzene Dimer
-
Tekin, A.; Jansen, G. How Accurate is the Density Functional Theory Combined with Symmetry-Adapted Perturbation Theory Approach for CH- π and π-π Interactions? A Comparison to Supermolecular Calculations for the Acetylene-Benzene Dimer Phys. Chem. Chem. Phys. 2007, 9, 1680-1687
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 1680-1687
-
-
Tekin, A.1
Jansen, G.2
-
99
-
-
80051704288
-
He-Atom Scattering from MgO(100): Calculating Diffraction Peak Intensities with a Semi Ab-Initio Potential
-
Martínez-Casado, R.; Mallia, G.; Usvyat, D.; Maschio, L.; Casassa, S.; Schütz, M.; Harrison, N. M. He-Atom Scattering from MgO(100): Calculating Diffraction Peak Intensities with a Semi Ab-Initio Potential Phys. Chem. Chem. Phys. 2011, 13, 14750-14757
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 14750-14757
-
-
Martínez-Casado, R.1
Mallia, G.2
Usvyat, D.3
Maschio, L.4
Casassa, S.5
Schütz, M.6
Harrison, N.M.7
|