Erratum: An extended charge equilibration method (The Journal of Physical Chemistry Letters (2012) 3 (2506-2511) DOI: 10.1021/jz3008485));An extended charge equilibration method

Journal of Physical Chemistry Letters

Volumn 3, Issue 17, 2012, Pages 2506-2511

  Wilmer, Christopher E ^a   Kim, Ki Chul ^a   Snurr, Randall Q ^a  

^a Northwestern University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTATION THEORY; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; IMPACT IONIZATION; ORGANOMETALLICS;

CHARGE EQUILIBRATION METHOD; CHARGE EQUILIBRATIONS; COMPUTATIONAL COSTS; DIELECTRIC STRENGTHS; ELECTROSTATIC POTENTIALS; METALORGANIC FRAMEWORKS (MOFS); PLANE WAVE DENSITY FUNCTIONAL THEORY; SYSTEM OF LINEAR EQUATIONS;

ITERATIVE METHODS;

EID: 84865975590     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301439a     Document Type: Erratum

References (50)

1. Sagui, C.; Darden, T. A. Molecular Dynamics Simulations of Biomolecules: Long-Range Electrostatic Effects Annu. Rev. Biophys. Biomol. Struct. 1999, 28, 155-179
2. Levy, R. M.; Gallicchio, E. Computer Simulations with Explicit Solvent: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects Annu. Rev. Phys. Chem. 1998, 49, 531-567
3. Sauer, J. Molecular Models in Ab Initio Studies of Solids and Surfaces: From Ionic Crystals and Semiconductors to Catalysts Chem. Rev. 1989, 89, 199-255
4. Singh, U. C.; Kollman, P. A. An Approach to Computing Electrostatic Charges for Molecules J. Comput. Chem. 1984, 5, 129-145
5. Breneman, C. M.; Wiberg, K. B. Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis J. Comput. Chem. 1990, 11, 361-373
6. Pace, C. N.; Alston, R. W.; Shaw, K. L. Charge-Charge Interactions Influence the Denatured State Ensemble and Contribute to Protein Stability Protein Sci. 2000, 9, 1395-1398
7. York, D. M.; Yang, W.; Lee, H.; Darden, T.; Pedersen, L. G. Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics J. Am. Chem. Soc. 1995, 117, 5001-5002
8. Bishop, K. J. M.; Wilmer, C. E.; Soh, S.; Grzybowski, B. A. Nanoscale Forces and Their Uses in Self-Assembly Small 2009, 5, 1600-1630
9. Walker, D. A.; Wilmer, C. E.; Kowalczyk, B.; Bishop, K. J. M.; Grzybowski, B. A. Precision Assembly of Oppositely and Like-Charged Nanoobjects Mediated by Charge-Induced Dipole Interactions Nano Lett. 2010, 10, 2275-2280
10. Düren, T.; Bae, Y.-S.; Snurr, R. Q. Using Molecular Simulation to Characterise Metal-Organic Frameworks for Adsorption Applications Chem. Soc. Rev. 2009, 38, 1237-1247
11. Getman, R. B.; Bae, Y.-S.; Wilmer, C. E.; Snurr, R. Q. Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal-Organic Frameworks Chem. Rev. 2011, 112, 703-723
12. Keskin, S.; Liu, J.; Rankin, R. B.; Johnson, J. K.; Sholl, D. S. Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal-Organic Framework Materials Ind. Eng. Chem. Res. 2008, 48, 2355-2371
13. Heinz, H.; Suter, U. W. Atomic Charges for Classical Simulations of Polar Systems J. Phys. Chem. B 2004, 108, 18341-18352
14. Rappé, A. K.; Goddard, W. A., III. Charge Equilibration for Molecular Dynamics Simulations J. Phys. Chem. 1991, 95, 3358-3363
15. Mortier, W.; Ghosh, S.; Shankar, S. Electronegativity Equalization Method for the Calculation of Atomic Charges in Molecules J. Am. Chem. Soc. 1986, 108, 4315-4320
16. Nistor, R. A.; Polihronov, J. G.; Müser, M. H.; Mosey, N. J. A Generalization of the Charge Equilibration Method for Nonmetallic Materials J. Chem. Phys. 2006, 125, 094108
17. Verstraelen, T.; Van Speybroeck, V.; Waroquier, M. The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parametrization, Validation, and Comparison J. Chem. Phys. 2009, 131, 044127
18. Gasteiger, J.; Marsili, M. Iterative Partial Equalization of Orbital Electronegativity-A Rapid Access to Atomic Charges Tetrahedron 1980, 36, 3219-3228
19. Mortier, W. J.; Van Genechten, K.; Gasteiger, J. Electronegativity Equalization: Application and Parametrization J. Am. Chem. Soc. 1985, 107, 829-835
20. Cox, S. R.; Williams, D. E. Representation of the Molecular Electrostatic Potential by a Net Atomic Charge Model J. Comput. Chem. 1981, 2, 304-323
21. Campañá, C.; Mussard, B.; Woo, T. K. Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional J. Comput. Chem. 2009, 5, 2866-2878
22. Wilmer, C. E.; Snurr, R. Q. Towards Rapid Computational Screening of Metal-Organic Frameworks for Carbon Dioxide Capture: Calculation of Framework Charges via Charge Equilibration Chem. Eng. J. 2011, 171, 775-781
23. Meng, C.; Zhong, C. Estimation of Framework Charges in Covalent Organic Frameworks Using Connectivity-Based Atom Contribution Method J. Phys. Chem. C 2010, 114, 9945-9951
24. York, D. M.; Yang, W. A Chemical Potential Equalization Method for Molecular Simulations J. Chem. Phys. 1996, 104, 159-172
25. Manz, T. A.; Sholl, D. S. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials J. Chem. Theory Comput. 2010, 6, 2455-2468
26. Bader, R. F. W. Atoms in Molecules Acc. Chem. Res. 1985, 18, 9-15
27. Oda, A.; Takahashi, O. Parameter Determination for the Charge Equilibration Method Including Third- and Fourth-Order Terms Applied to Non-metallic Compounds Chem. Phys. Lett. 2010, 495, 155-159
28. Verstraelen, T.; Bultinck, P.; Van Speybroeck, V.; Ayers, P. W.; Van Neck, D.; Waroquier, M. The Significance of Parameters in Charge Equilibration Models J. Chem. Theory Comput. 2011, 7, 1750-1764
29. Verstraelen, T.; Pauwels, E.; De Proft, F.; Van Speybroeck, V.; Geerlings, P.; Waroquier, M. Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides J. Chem. Theory Comput. 2011, 8, 661-676
30. 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges J. Am. Chem. Soc. 2012, 134, 4313-4323
31. Ramachandran, S.; Lenz, T. G.; Skiff, W. M.; Rappé, A. K. Toward an Understanding of Zeolite Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration J. Phys. Chem. 1996, 100, 5898-5907
32. 2 System Phys. Rev. B 2007, 75, 085311
33. Yazaydin, A. Ö.; Snurr, R. Q.; Park, T. H.; Koh, K.; Liu, J.; LeVan, M. D.; Benin, A. I.; Jakubczak, P.; Lanuza, M.; Galloway, D. B.; Low, J. J.; Willis, R. R. Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach J. Am. Chem. Soc. 2009, 131, 18198-18199
34. Materials Studio v 5.0; Accelrys Software Inc.: San Diego, CA.
35. Andersen, T.; Haugenc, H. K. Binding Energies in Atomic Negative Ions J. Phys. Chem. Ref. Data 1999, 28, 1511-1533
36. Moore, C. E. Ionization Potentials and Ionization Limits Derived from the Analyses of Optical Spectra Nat. Stand. Ref. Data Ser., Nat. Bur. Stand. 1970, 34, 22
37. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
38. 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
39. 3] n Science 1999, 283, 1148-1150
40. 2 Sorption Properties of a Series of Robust Sodalite-Type Microporous Coordination Polymers Inorg. Chem. 2006, 45, 2397-2399
41. Li, H.; Eddaoudi, M.; O'Keeffe, M.; Yaghi, O. Design and Synthesis of an Exceptionally Stable and Highly Porous Metal-Organic Framework Nature 1999, 402, 276-279
42. Eddaoudi, M.; Kim, J.; Rosi, N.; Vodak, D.; Wachter, J.; O'Keeffe, M.; Yaghi, O. M. Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage Science 2002, 295, 469-472
43. Rowsell, J. L. C.; Yaghi, O. M. Effects of Functionalization, Catenation, and Variation of the Metal Oxide and Organic Linking Units on the Low-Pressure Hydrogen Adsorption Properties of Metal-Organic Frameworks J. Am. Chem. Soc. 2006, 128, 1304-1315
44. Dietzel, P. D. C.; Panella, B.; Hirscher, M.; Blom, R.; Fjellvag, H. Hydrogen Adsorption in a Nickel Based Coordination Polymer with Open Metal Sites in the Cylindrical Cavities of the Desolvated Framework Chem. Commun. 2006, 959-961
45. Dietzel, P. D. C.; Morita, Y.; Blom, R.; Fjellvåg, H. An in Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains Angew. Chem., Int. Ed. 2005, 44, 6354-6358
46. Caskey, S. R.; Wong-Foy, A. G.; Matzger, A. J. Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores J. Am. Chem. Soc. 2008, 130, 10870-10871
47. Park, K. S.; Ni, Z.; Côté, A. P.; Choi, J. Y.; Huang, R.; Uribe-Romo, F. J.; Chae, H. K.; O'Keeffe, M.; Yaghi, O. M. Exceptional Chemical and Thermal Stability of Zeolitic Imidazolate Frameworks Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 10186-10191
48. Barthelet, K.; Marrot, J.; Riou, D.; Férey, G. A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics Angew. Chem., Int. Ed. 2002, 41, 281-284
49. Wong-Foy, A. G.; Lebel, O.; Matzger, A. J. Porous Crystal Derived from a Tricarboxylate Linker with Two Distinct Binding Motifs J. Am. Chem. Soc. 2007, 129, 15740-15741
50. 2 Microporous Coordination Polymers Chem. Commun. 2010, 47, 1452-1454