376 related articles for article (PubMed ID: 26596602)
1. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.
Marenich AV; Jerome SV; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2012 Feb; 8(2):527-41. PubMed ID: 26596602
[TBL] [Abstract][Full Text] [Related]
2. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.
Wang B; Truhlar DG
J Chem Theory Comput; 2013 Feb; 9(2):1036-42. PubMed ID: 26588746
[TBL] [Abstract][Full Text] [Related]
3. A simple model for calculating atomic charges in molecules.
Voityuk AA; Stasyuk AJ; Vyboishchikov SF
Phys Chem Chem Phys; 2018 Sep; 20(36):23328-23337. PubMed ID: 30175838
[TBL] [Abstract][Full Text] [Related]
4. Evaluation of CM5 Charges for Condensed-Phase Modeling.
Vilseck JZ; Tirado-Rives J; Jorgensen WL
J Chem Theory Comput; 2014 Jul; 10(7):2802-2812. PubMed ID: 25061445
[TBL] [Abstract][Full Text] [Related]
5. Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes.
Wang B; Li SL; Truhlar DG
J Chem Theory Comput; 2014 Dec; 10(12):5640-50. PubMed ID: 26583247
[TBL] [Abstract][Full Text] [Related]
6. Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids.
Rigby J; Izgorodina EI
Phys Chem Chem Phys; 2013 Feb; 15(5):1632-46. PubMed ID: 23247883
[TBL] [Abstract][Full Text] [Related]
7. Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.
Mei Y; Simmonett AC; Pickard FC; DiStasio RA; Brooks BR; Shao Y
J Phys Chem A; 2015 Jun; 119(22):5865-82. PubMed ID: 25945749
[TBL] [Abstract][Full Text] [Related]
8. Atomic Charges.
Wiberg KB; Rablen PR
J Org Chem; 2018 Dec; 83(24):15463-15469. PubMed ID: 30474977
[TBL] [Abstract][Full Text] [Related]
9. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.
Wang B; Truhlar DG
J Chem Theory Comput; 2012 Jun; 8(6):1989-98. PubMed ID: 26593833
[TBL] [Abstract][Full Text] [Related]
10. Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
Svobodová Vareková R; Geidl S; Ionescu CM; Skrehota O; Kudera M; Sehnal D; Bouchal T; Abagyan R; Huber HJ; Koca J
J Chem Inf Model; 2011 Aug; 51(8):1795-806. PubMed ID: 21761919
[TBL] [Abstract][Full Text] [Related]
11. Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models.
Han B; Isborn CM; Shi L
J Chem Theory Comput; 2021 Feb; 17(2):889-901. PubMed ID: 33405925
[TBL] [Abstract][Full Text] [Related]
12. Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models.
Zhou A; Schauperl M; Nerenberg PS
J Chem Inf Model; 2020 Jan; 60(1):249-258. PubMed ID: 31805237
[TBL] [Abstract][Full Text] [Related]
13. Charge Model 4 and Intramolecular Charge Polarization.
Olson RM; Marenich AV; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2007 Nov; 3(6):2046-54. PubMed ID: 26636200
[TBL] [Abstract][Full Text] [Related]
14. Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides.
Verstraelen T; Pauwels E; De Proft F; Van Speybroeck V; Geerlings P; Waroquier M
J Chem Theory Comput; 2012 Feb; 8(2):661-76. PubMed ID: 26596614
[TBL] [Abstract][Full Text] [Related]
15. Calculating and Characterizing the Charge Distributions in Solids.
Choudhuri I; Truhlar DG
J Chem Theory Comput; 2020 Sep; 16(9):5884-5892. PubMed ID: 32544328
[TBL] [Abstract][Full Text] [Related]
16. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.
Marenich AV; Olson RM; Kelly CP; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2007 Nov; 3(6):2011-33. PubMed ID: 26636198
[TBL] [Abstract][Full Text] [Related]
17. Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.
Ionescu CM; Geidl S; Svobodová Vařeková R; Koča J
J Chem Inf Model; 2013 Oct; 53(10):2548-58. PubMed ID: 23968236
[TBL] [Abstract][Full Text] [Related]
18. Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods.
Heidar-Zadeh F; Ayers PW; Bultinck P
J Mol Model; 2017 Nov; 23(12):348. PubMed ID: 29164339
[TBL] [Abstract][Full Text] [Related]
19. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.
De Proft F; Van Alsenoy C; Peeters A; Langenaeker W; Geerlings P
J Comput Chem; 2002 Sep; 23(12):1198-209. PubMed ID: 12116389
[TBL] [Abstract][Full Text] [Related]
20. Theoretical study on charge distribution in cetylpyridinium cationic surfactant.
Fizer M; Fizer O
J Mol Model; 2021 Jun; 27(7):203. PubMed ID: 34132886
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]