-
3
-
-
84893729717
-
Symmetry-Adapted Perturbation Theory Based on Density Functional Theory for Noncovalent Interactions
-
Jansen, G. Symmetry-Adapted Perturbation Theory Based on Density Functional Theory for Noncovalent Interactions Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 127-144
-
(2014)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.4
, pp. 127-144
-
-
Jansen, G.1
-
5
-
-
0034979318
-
Biomolecular Simulations: Recent Developments in Force Field, Simulation in Enzyme, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions
-
Wang, W.; Domini, O.; Reyes, C. M.; Kollman, P. A. Biomolecular Simulations: Recent Developments in Force Field, Simulation in Enzyme, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions Annu. Rev. Biophys. Biomol. Struct. 2001, 30, 211-243
-
(2001)
Annu. Rev. Biophys. Biomol. Struct.
, vol.30
, pp. 211-243
-
-
Wang, W.1
Domini, O.2
Reyes, C.M.3
Kollman, P.A.4
-
6
-
-
22244451417
-
Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein-Ligand Complexes
-
Raha, K.; Merz, K. M. Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein-Ligand Complexes J. Med. Chem. 2005, 48, 4558-4575
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4558-4575
-
-
Raha, K.1
Merz, K.M.2
-
7
-
-
84896788854
-
Predicting Crystal Structures of Organic Compounds
-
Price, S. L. Predicting Crystal Structures of Organic Compounds Chem. Soc. Rev. 2014, 43, 2098-2111
-
(2014)
Chem. Soc. Rev.
, vol.43
, pp. 2098-2111
-
-
Price, S.L.1
-
8
-
-
84897583933
-
Conformational Polymorphism
-
Cruz-Cabeza, A. J.; Bernstein, J. Conformational Polymorphism Chem. Rev. 2014, 114, 2170-2191
-
(2014)
Chem. Rev.
, vol.114
, pp. 2170-2191
-
-
Cruz-Cabeza, A.J.1
Bernstein, J.2
-
9
-
-
84902115317
-
Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods
-
Beran, G. J. O.; Wen, S.; Nand, K.; Huang, Y.; Heit, Y. Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods Top Curr. Chem. 2014, 345, 59-93
-
(2014)
Top Curr. Chem.
, vol.345
, pp. 59-93
-
-
Beran, G.J.O.1
Wen, S.2
Nand, K.3
Huang, Y.4
Heit, Y.5
-
10
-
-
84903362650
-
Natural Triple Excitations in Local Coupled Cluster Calculations with Pair Natural Orbitals
-
Riplinger, C.; Sandhoefer, B.; Hansen, A.; Neese, F. Natural Triple Excitations in Local Coupled Cluster Calculations with Pair Natural Orbitals J. Chem. Phys. 2013, 139, 134101
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 134101
-
-
Riplinger, C.1
Sandhoefer, B.2
Hansen, A.3
Neese, F.4
-
12
-
-
84962440885
-
Theory and Range of Modern Semiempirical Molecular Orbital Methods
-
Bredow, T.; Jug, K. Theory and Range of Modern Semiempirical Molecular Orbital Methods Theor. Chem. Acc. 2005, 113, 1-14
-
(2005)
Theor. Chem. Acc.
, vol.113
, pp. 1-14
-
-
Bredow, T.1
Jug, K.2
-
13
-
-
84902302579
-
EMPIRE: A Highly Parallel Semiempirical Molecular Orbital Program: 1: Self-Constistent Field Calculation
-
Hennemann, M.; Clark, T. EMPIRE: A Highly Parallel Semiempirical Molecular Orbital Program: 1: Self-Constistent Field Calculation J. Mol. Model. 2014, 20, 2331
-
(2014)
J. Mol. Model.
, vol.20
, pp. 2331
-
-
Hennemann, M.1
Clark, T.2
-
14
-
-
37549004997
-
Can (Semi)Local Density Functional Theory Account for the London Dispersion Forces?
-
Kristyán, S.; Pulay, P. Can (Semi)Local Density Functional Theory Account for the London Dispersion Forces? Chem. Phys. Lett. 1994, 229, 175-180
-
(1994)
Chem. Phys. Lett.
, vol.229
, pp. 175-180
-
-
Kristyán, S.1
Pulay, P.2
-
15
-
-
4243476736
-
A Density-Functional Study of van der Waals Forces: Rare Gas Diatomics
-
Pérez-Jordá, J. M.; Becke, A. A Density-Functional Study of van der Waals Forces: Rare Gas Diatomics Chem. Phys. Lett. 1995, 233, 134-137
-
(1995)
Chem. Phys. Lett.
, vol.233
, pp. 134-137
-
-
Pérez-Jordá, J.M.1
Becke, A.2
-
16
-
-
84986461296
-
Density Functional Theory and Molecular Clusters
-
Hobza, P.; Šponer, J.; Reschel, T. Density Functional Theory and Molecular Clusters J. Comput. Chem. 1995, 16, 1315-1325
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1315-1325
-
-
Hobza, P.1
Šponer, J.2
Reschel, T.3
-
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
-
-
20844452831
-
Exchange-Hole Dipole Moment and the Dispersion Interaction
-
Becke, A. D.; Johnson, E. R. Exchange-Hole Dipole Moment and the Dispersion Interaction J. Chem. Phys. 2005, 123, 154101
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 154101
-
-
Becke, A.D.1
Johnson, E.R.2
-
19
-
-
61349180195
-
Accurate Molecular Van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
-
Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 073005
-
-
Tkatchenko, A.1
Scheffler, M.2
-
20
-
-
84861873145
-
Accurate and Efficient Method for Many-Body van der Waals Interactions
-
Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van der Waals Interactions Phys. Rev. Lett. 2012, 108, 236402
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 236402
-
-
Tkatchenko, A.1
Distasio, R.A.2
Car, R.3
Scheffler, M.4
-
21
-
-
78650908745
-
Nonlocal van der Waals Density Functional: The Simpler the Better
-
Vydrov, O. A.; Van Voorhis, T. Nonlocal van der Waals Density Functional: The Simpler the Better J. Chem. Phys. 2010, 133, 244103
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 244103
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
22
-
-
77955003137
-
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
-
Riley, K. E.; Pitoňák, M.; Jurečka, P.; Hobza, P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Chem. Rev. 2010, 110, 5023-5063
-
(2010)
Chem. Rev.
, vol.110
, pp. 5023-5063
-
-
Riley, K.E.1
Pitoňák, M.2
Jurečka, P.3
Hobza, P.4
-
23
-
-
84875674943
-
Density Functional Theory with London Dispersion Corrections
-
Grimme, S. Density Functional Theory with London Dispersion Corrections Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011, 1, 211-228
-
(2011)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.1
, pp. 211-228
-
-
Grimme, S.1
-
24
-
-
79952079266
-
A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals
-
Burns, L. A.; Vazquez-Mayagoitia, A.; Sumpter, B. G.; Sherrill, C. D. A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals J. Chem. Phys. 2011, 134, 084107
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 084107
-
-
Burns, L.A.1
Vazquez-Mayagoitia, A.2
Sumpter, B.G.3
Sherrill, C.D.4
-
25
-
-
0035932162
-
Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment
-
Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment J. Chem. Phys. 2001, 114, 5149-5155
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 5149-5155
-
-
Elstner, M.1
Hobza, P.2
Frauenheim, T.3
Suhai, S.4
Kaxiras, E.5
-
26
-
-
0000807426
-
Hydrogen Bonds: A Comparison of Semiempirical and Ab Initio Treatments
-
Dannenberg, J. Hydrogen Bonds: A Comparison of Semiempirical and Ab Initio Treatments J. Mol. Struct.: THEOCHEM 1997, 401, 279-286
-
(1997)
J. Mol. Struct.: THEOCHEM
, vol.401
, pp. 279-286
-
-
Dannenberg, J.1
-
27
-
-
0003056547
-
The Origin of the Problems with the PM3 Core Repulsion Function
-
Csonka, G. I.; ángyán, J. G. The Origin of the Problems with the PM3 Core Repulsion Function J. Mol. Struct.: THEOCHEM 1997, 393, 31-38
-
(1997)
J. Mol. Struct.: THEOCHEM
, vol.393
, pp. 31-38
-
-
Csonka, G.I.1
Ángyán, J.G.2
-
28
-
-
0346850729
-
Towards a "next Generation" Neglect of Diatomic Differential Overlap Based Semiempirical Molecular Orbital Technique
-
Winget, P.; Selçuki, C.; Horn, A. H. C.; Martin, B.; Clark, T. Towards a "Next Generation" Neglect of Diatomic Differential Overlap Based Semiempirical Molecular Orbital Technique Theor. Chem. Acc. 2003, 110, 254-266
-
(2003)
Theor. Chem. Acc.
, vol.110
, pp. 254-266
-
-
Winget, P.1
Selçuki, C.2
Horn, A.H.C.3
Martin, B.4
Clark, T.5
-
29
-
-
78651286289
-
Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields
-
Korth, M. Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields J. Chem. Theory Comput. 2010, 6, 3808-3816
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 3808-3816
-
-
Korth, M.1
-
30
-
-
84855668199
-
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Chemical Methods
-
Řezáč, J.; Riley, K. E.; Hobza, P. Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Chemical Methods J. Chem. Theory Comput. 2012, 8, 141-151
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 141-151
-
-
Řezáč, J.1
Riley, K.E.2
Hobza, P.3
-
31
-
-
1542779956
-
Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties
-
Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
Suhai, S.7
Seifert, G.8
-
32
-
-
84890789306
-
Density Functional Tight Binding: Application to Organic and Biological Molecules
-
Gaus, M.; Cui, Q.; Elstner, M. Density Functional Tight Binding: Application to Organic and Biological Molecules Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 49-61
-
(2014)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.4
, pp. 49-61
-
-
Gaus, M.1
Cui, Q.2
Elstner, M.3
-
33
-
-
84859926841
-
Density-Functional Tight Binding - An Approximate Density-Functional Theory method
-
Seifert, G.; Joswig, J.-O. Density-Functional Tight Binding - An Approximate Density-Functional Theory method Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 456-465
-
(2012)
Wiley Interdiscip. Rev.: Comput. Mol. Sci.
, vol.2
, pp. 456-465
-
-
Seifert, G.1
Joswig, J.-O.2
-
34
-
-
84902097258
-
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
-
Brandenburg, J. G.; Grimme, S. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB) J. Phys. Chem. Lett. 2014, 5, 1785-1789
-
(2014)
J. Phys. Chem. Lett.
, vol.5
, pp. 1785-1789
-
-
Brandenburg, J.G.1
Grimme, S.2
-
35
-
-
84879214573
-
Corrected Small Basis Set Hartree-Fock Method for Large Systems
-
Sure, R.; Grimme, S. Corrected Small Basis Set Hartree-Fock Method for Large Systems J. Comput. Chem. 2013, 34, 1672-1685
-
(2013)
J. Comput. Chem.
, vol.34
, pp. 1672-1685
-
-
Sure, R.1
Grimme, S.2
-
36
-
-
0034389977
-
Orthogonalization Corrections for Semiempirical Methods
-
Weber, W.; Thiel, W. Orthogonalization Corrections for Semiempirical Methods Theor. Chem. Acc. 2000, 103, 495-506
-
(2000)
Theor. Chem. Acc.
, vol.103
, pp. 495-506
-
-
Weber, W.1
Thiel, W.2
-
37
-
-
84988129057
-
Optimization of Parameters for Semiempirical Methods I. Method
-
Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods I. Method J. Comput. Chem. 1989, 10, 209-220
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
38
-
-
0001272582
-
Consistent Modifications of SINDO1: I. Approximations and Parameters
-
Ahlswede, B.; Jug, K. Consistent Modifications of SINDO1: I. Approximations and Parameters J. Comput. Chem. 1999, 20, 563-572
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 563-572
-
-
Ahlswede, B.1
Jug, K.2
-
39
-
-
84906230648
-
Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction
-
Brandenburg, J. G.; Grimme, S. Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction Top Curr. Chem. 2014, 345, 1-23
-
(2014)
Top Curr. Chem.
, vol.345
, pp. 1-23
-
-
Brandenburg, J.G.1
Grimme, S.2
-
40
-
-
84860116357
-
A Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Hartree-Fock and Density Functional Theory Calculations for Large Systems
-
Kruse, H.; Grimme, S. A Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Hartree-Fock and Density Functional Theory Calculations for Large Systems J. Chem. Phys. 2012, 136, 154101
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 154101
-
-
Kruse, H.1
Grimme, S.2
-
41
-
-
84884948006
-
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
-
Brandenburg, J. G.; Alessio, M.; Civalleri, B.; Peintinger, M. F.; Bredow, T.; Grimme, S. Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations J. Phys. Chem. A 2013, 117, 9282-9292
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 9282-9292
-
-
Brandenburg, J.G.1
Alessio, M.2
Civalleri, B.3
Peintinger, M.F.4
Bredow, T.5
Grimme, S.6
-
42
-
-
84931485363
-
Pseudopotentials for Main Group Elements (IIIa through VIIa)
-
Igel-Mann, G.; Stoll, H.; Preuss, H. Pseudopotentials for Main Group Elements (IIIa through VIIa) Mol. Phys. 1988, 65, 1321
-
(1988)
Mol. Phys.
, vol.65
, pp. 1321
-
-
Igel-Mann, G.1
Stoll, H.2
Preuss, H.3
-
43
-
-
11744322674
-
Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements
-
Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements Theor. Chim. Acta 1990, 77, 123-141
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 123-141
-
-
Andrae, D.1
Haeussermann, U.2
Dolg, M.3
Stoll, H.4
Preuss, H.5
-
44
-
-
36849120328
-
Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures
-
Pople, J. A.; Santry, D. P.; Segal, G. A. Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures J. Chem. Phys. 1965, 43, 129-135
-
(1965)
J. Chem. Phys.
, vol.43
, pp. 129-135
-
-
Pople, J.A.1
Santry, D.P.2
Segal, G.A.3
-
45
-
-
22744459657
-
An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and Azines
-
Ridley, J.; Zerner, M. An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and Azines Theor. Chim. Acta. 1973, 32, 111-124
-
(1973)
Theor. Chim. Acta.
, vol.32
, pp. 111-124
-
-
Ridley, J.1
Zerner, M.2
-
46
-
-
33847087937
-
Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen
-
Dewar, M. J. S.; Thiel, W. Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen J. Am. Chem. Soc. 1977, 99, 4907-4917
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4907-4917
-
-
Dewar, M.J.S.1
Thiel, W.2
-
47
-
-
35448937584
-
Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements
-
Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements J. Mol. Mod. 2007, 13, 1173
-
(2007)
J. Mol. Mod.
, vol.13
, pp. 1173
-
-
Stewart, J.J.P.1
-
48
-
-
0009930784
-
MSINDO Parameterization for Third-Row Main Group Elements
-
Jug, K.; Geudtner, G.; Homann, T. MSINDO Parameterization for Third-Row Main Group Elements J. Comput. Chem. 2000, 21, 974-987
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 974-987
-
-
Jug, K.1
Geudtner, G.2
Homann, T.3
-
50
-
-
84872292201
-
Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximation and Re-Optimization of Parameters
-
Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximation and Re-Optimization of Parameters J. Mol. Model. 2013, 19, 1-32
-
(2013)
J. Mol. Model.
, vol.19
, pp. 1-32
-
-
Stewart, J.J.P.1
-
51
-
-
0001828706
-
Development of the Cyclic Cluster Method for Ionic Systems
-
Bredow, T.; Geudtner, G.; Jug, K. Development of the Cyclic Cluster Method for Ionic Systems J. Comput. Chem. 2001, 22, 89-101
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 89-101
-
-
Bredow, T.1
Geudtner, G.2
Jug, K.3
-
52
-
-
34447127776
-
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
-
Aradi, B.; Hourahine, B.; Frauenheim, T. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method J. Phys. Chem. A 2007, 111, 5678-5684
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5678-5684
-
-
Aradi, B.1
Hourahine, B.2
Frauenheim, T.3
-
53
-
-
34547437377
-
SCC-DFTB: What is the Proper Degree of Self-Consistency?
-
Elstner, M. SCC-DFTB: What Is the Proper Degree of Self-Consistency? J. Phys. Chem. A 2007, 111, 5614-5621
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5614-5621
-
-
Elstner, M.1
-
54
-
-
33748283200
-
The SCC-DFTB Method and Its Application to Biological Systems
-
Elstner, M. The SCC-DFTB Method and Its Application to Biological Systems Theor. Chem. Acc. 2006, 116, 316-325
-
(2006)
Theor. Chem. Acc.
, vol.116
, pp. 316-325
-
-
Elstner, M.1
-
55
-
-
36149011366
-
The Influence of Retardation on the London-van der Waals Forces
-
Casimir, H. B. G.; Polder, D. The Influence of Retardation on the London-van der Waals Forces Phys. Rev. 1948, 73, 360-372
-
(1948)
Phys. Rev.
, vol.73
, pp. 360-372
-
-
Casimir, H.B.G.1
Polder, D.2
-
56
-
-
34547554568
-
A Post-Hartree-Fock Model of Intermolecular Interactions: Inclusion of Higher-Order Corrections
-
Johnson, E. R.; Becke, A. D. A Post-Hartree-Fock Model of Intermolecular Interactions: Inclusion of Higher-Order Corrections J. Chem. Phys. 2006, 124, 174104
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 174104
-
-
Johnson, E.R.1
Becke, A.D.2
-
57
-
-
79952943559
-
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
-
Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1456-1465
-
-
Grimme, S.1
Ehrlich, S.2
Goerigk, L.3
-
58
-
-
84900438300
-
Many-Body van der Waals Interactions in Molecules and Condense Matter
-
DiStasio, R. A.; Gobre, V. V.; Tkatchenko, A. Many-Body van der Waals Interactions in Molecules and Condense Matter J. Phys.: Condensed Matter 2014, 26, 213202
-
(2014)
J. Phys.: Condensed Matter
, vol.26
, pp. 213202
-
-
Distasio, R.A.1
Gobre, V.V.2
Tkatchenko, A.3
-
59
-
-
84905581939
-
Beyond Pairwise Additivity in London Dispersion Interactions
-
Dobson, J. F. Beyond Pairwise Additivity in London Dispersion Interactions Int. J. Quantum Chem. 2014, 114, 1157-1161
-
(2014)
Int. J. Quantum Chem.
, vol.114
, pp. 1157-1161
-
-
Dobson, J.F.1
-
60
-
-
84897528457
-
Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene: Benchmark Results from Coupled-Cluster Theory
-
Kennedy, M. R.; McDonald, A. R.; DePrince, A. E.; Marshall, M. S.; Podeszwa, R.; Sherrill, C. D. Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene: Benchmark Results from Coupled-Cluster Theory J. Chem. Phys. 2014, 140, 121104
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 121104
-
-
Kennedy, M.R.1
McDonald, A.R.2
Deprince, A.E.3
Marshall, M.S.4
Podeszwa, R.5
Sherrill, C.D.6
-
61
-
-
84898430298
-
A DFT-D3 Study of Some Molecular Crystals
-
Moellmann, J.; Grimme, S. A DFT-D3 Study of Some Molecular Crystals J. Phys. Chem. C 2014, 118, 7615-7621
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 7615-7621
-
-
Moellmann, J.1
Grimme, S.2
-
62
-
-
84876408960
-
On the Performance of the Semiempirical Quantum Mechanical PM6 and PM7 Methods for Noncovalent Interactions
-
Hostaš, J.; Řezáč, J.; Hobza, P. On the Performance of the Semiempirical Quantum Mechanical PM6 and PM7 Methods for Noncovalent Interactions Chem. Phys. Lett. 2013, 568, 161-166
-
(2013)
Chem. Phys. Lett.
, vol.568
, pp. 161-166
-
-
Hostaš, J.1
Řezáč, J.2
Hobza, P.3
-
63
-
-
84906303039
-
CRYSTAL14: A Program for the Ab Initio Investigation of Crystalline Solids
-
Dovesi, R.; Orlando, R.; Erba, A.; Zicovich-Wilson, C. M.; Civalleri, B.; Casassa, S.; Maschio, L.; Ferrabone, M.; De La Pierre, M.; DArco, P. CRYSTAL14: A Program for the Ab Initio Investigation of Crystalline Solids Int. J. Quantum Chem. 2014, 114, 1287-1317
-
(2014)
Int. J. Quantum Chem.
, vol.114
, pp. 1287-1317
-
-
Dovesi, R.1
Orlando, R.2
Erba, A.3
Zicovich-Wilson, C.M.4
Civalleri, B.5
Casassa, S.6
Maschio, L.7
Ferrabone, M.8
De La Pierre, M.9
Darco, P.10
-
64
-
-
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
-
65
-
-
84875237480
-
-
Stewart Computational Chemistry: Colorado Springs, CO.
-
Stewart, J. J. P. MOPAC2012; Stewart Computational Chemistry: Colorado Springs, CO, 2012; HTTP://OpenMOPAC.net.
-
(2012)
MOPAC2012
-
-
Stewart, J.J.P.1
-
66
-
-
84872145856
-
Parametrization and Benchmark of DFTB3 for Organic Molecules
-
Gaus, M.; Goez, A.; Elstner, M. Parametrization and Benchmark of DFTB3 for Organic Molecules J. Chem. Theory Comput. 2013, 9, 338-354
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 338-354
-
-
Gaus, M.1
Goez, A.2
Elstner, M.3
-
67
-
-
33744470857
-
Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs
-
Jurečka, P.; Šponer, J.; Cerny, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1985-1993
-
-
Jurečka, P.1
Šponer, J.2
Cerny, J.3
Hobza, P.4
-
68
-
-
80051662513
-
S66: A Well-Balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
-
Řezáč, J.; Riley, K. E.; Hobza, P. S66: A Well-Balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures J. Chem. Theory Comput. 2011, 7, 2427
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2427
-
-
Řezáč, J.1
Riley, K.E.2
Hobza, P.3
-
69
-
-
84869055505
-
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
-
Řezáč, J.; Riley, K. E.; Hobza, P. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules J. Chem. Theory Comput. 2012, 8, 4285-4292
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 4285-4292
-
-
Řezáč, J.1
Riley, K.E.2
Hobza, P.3
-
70
-
-
65249149630
-
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
-
Bryantsev, V. S.; Diallo, M. S.; van Duin, A. C. T.; Goddard, W. A. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters J. Chem. Theory Comput. 2009, 5, 1016-1026
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 1016-1026
-
-
Bryantsev, V.S.1
Diallo, M.S.2
Van Duin, A.C.T.3
Goddard, W.A.4
-
71
-
-
84875979464
-
Halogen Bonds: Benchmarks and Theoretical Analysis
-
Kozuch, S.; Martin, J. M. L. Halogen Bonds: Benchmarks and Theoretical Analysis J. Chem. Theory Comput. 2013, 9, 1918-1931
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 1918-1931
-
-
Kozuch, S.1
Martin, J.M.L.2
-
72
-
-
84902983756
-
Modeling Organochlorine Compounds and the -Hole Effect Using a Polarizable Multipole Force Field
-
Mu, X.; Wang, Q.; Wang, L.-P.; Fried, S. D.; Piquemal, J.-P.; Dalby, K. N.; Ren, P. Modeling Organochlorine Compounds and the -Hole Effect Using a Polarizable Multipole Force Field J. Phys. Chem. B 2014, 118, 6456-6465
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 6456-6465
-
-
Mu, X.1
Wang, Q.2
Wang, L.-P.3
Fried, S.D.4
Piquemal, J.-P.5
Dalby, K.N.6
Ren, P.7
-
73
-
-
84907994623
-
A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulation
-
Grimme, S. A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulation J. Chem. Theory Comput. 2014, 10, 4497-4514
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 4497-4514
-
-
Grimme, S.1
-
74
-
-
84882394229
-
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
-
Sedlak, R.; Janowski, T.; Pitoňák, M.; Řezáč, J.; Pulay, P.; Hobza, P. Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes J. Chem. Theory Comput. 2013, 9, 3364-3374
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3364-3374
-
-
Sedlak, R.1
Janowski, T.2
Pitoňák, M.3
Řezáč, J.4
Pulay, P.5
Hobza, P.6
-
75
-
-
84864435917
-
Supramolecular Binding Thermodynamics by Dispersion Corrected Density Functional Theory
-
Grimme, S. Supramolecular Binding Thermodynamics by Dispersion Corrected Density Functional Theory Chem. - Eur. J. 2012, 18, 9955-9964
-
(2012)
Chem. - Eur. J.
, vol.18
, pp. 9955-9964
-
-
Grimme, S.1
-
76
-
-
84897585985
-
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
-
Ambrosetti, A.; Alfè, D.; DiStasio, R. A.; Tkatchenko, A. Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems J. Phys. Chem. Lett. 2014, 5, 849-855
-
(2014)
J. Phys. Chem. Lett.
, vol.5
, pp. 849-855
-
-
Ambrosetti, A.1
Alfè, D.2
Distasio, R.A.3
Tkatchenko, A.4
-
77
-
-
84897128453
-
Blind Prediction of Binding Affinities for Charged Supramolecular Host-Guest Systems: Achievements and Shortcomings of DFT-D3
-
Sure, R.; Antony, J.; Grimme, S. Blind Prediction of Binding Affinities for Charged Supramolecular Host-Guest Systems: Achievements and Shortcomings of DFT-D3 J. Phys. Chem. B 2014, 118, 3431-3440
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 3431-3440
-
-
Sure, R.1
Antony, J.2
Grimme, S.3
-
78
-
-
84903362397
-
Understanding the Role of Vibrations, Exact Exchange, and Many-Body van der Waals Interactions in the Cohesive Properties of Molecular Crystals
-
Reilly, A. M.; Tkatchenko, A. Understanding the Role of Vibrations, Exact Exchange, and Many-Body van der Waals Interactions in the Cohesive Properties of Molecular Crystals J. Chem. Phys. 2013, 139, 024705
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 024705
-
-
Reilly, A.M.1
Tkatchenko, A.2
-
79
-
-
84864829027
-
A Benchmark for Non-Covalent Interactions in Solids
-
Otero-de-la-Roza, A.; Johnson, E. R. A Benchmark for Non-Covalent Interactions in Solids J. Chem. Phys. 2012, 137, 054103
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 054103
-
-
Otero-De-La-Roza, A.1
Johnson, E.R.2
-
80
-
-
84884142444
-
Effects of London Dispersion Correction in Density Functional Theory on the Structures of Organic Molecules in the Gas Phase
-
Grimme, S.; Steinmetz, M. Effects of London Dispersion Correction in Density Functional Theory on the Structures of Organic Molecules in the Gas Phase Phys. Chem. Chem. Phys. 2013, 15, 16031-16042
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 16031-16042
-
-
Grimme, S.1
Steinmetz, M.2
-
81
-
-
84898490480
-
Quanum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
-
Li, A.; Muddana, H. S.; Gilson, M. K. Quanum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches J. Chem. Theory Comput. 2014, 10, 1563-1575
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 1563-1575
-
-
Li, A.1
Muddana, H.S.2
Gilson, M.K.3
|