These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
22. Cutoff radius effect of the isotropic periodic sum method in homogeneous system. II. Water. Takahashi K; Narumi T; Yasuoka K J Chem Phys; 2010 Jul; 133(1):014109. PubMed ID: 20614961 [TBL] [Abstract][Full Text] [Related]
23. Fast assignment of accurate partial atomic charges: an electronegativity equalization method that accounts for alternate resonance forms. Gilson MK; Gilson HS; Potter MJ J Chem Inf Comput Sci; 2003; 43(6):1982-97. PubMed ID: 14632449 [TBL] [Abstract][Full Text] [Related]
24. FOHI-D: an iterative Hirshfeld procedure including atomic dipoles. Geldof D; Krishtal A; Blockhuys F; Van Alsenoy C J Chem Phys; 2014 Apr; 140(14):144104. PubMed ID: 24735285 [TBL] [Abstract][Full Text] [Related]
25. Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches. Gabrieli A; Sant M; Demontis P; Suffritti GB J Chem Theory Comput; 2015 Aug; 11(8):3829-43. PubMed ID: 26574464 [TBL] [Abstract][Full Text] [Related]
26. Treatment of charge singularities in implicit solvent models. Geng W; Yu S; Wei G J Chem Phys; 2007 Sep; 127(11):114106. PubMed ID: 17887827 [TBL] [Abstract][Full Text] [Related]
27. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials. Manz TA; Sholl DS J Chem Theory Comput; 2010 Aug; 6(8):2455-68. PubMed ID: 26613499 [TBL] [Abstract][Full Text] [Related]
28. Cutoff radius effect of the isotropic periodic sum and Wolf method in liquid-vapor interfaces of water. Takahashi KZ; Narumi T; Yasuoka K J Chem Phys; 2011 May; 134(17):174112. PubMed ID: 21548678 [TBL] [Abstract][Full Text] [Related]
29. A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations. Pan X; Nam K; Epifanovsky E; Simmonett AC; Rosta E; Shao Y J Chem Phys; 2021 Jan; 154(2):024115. PubMed ID: 33445891 [TBL] [Abstract][Full Text] [Related]
30. Atoms-in-molecules study of the genetically encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding. Matta CF; Bader RF Proteins; 2003 Aug; 52(3):360-99. PubMed ID: 12866050 [TBL] [Abstract][Full Text] [Related]
32. Intermolecular coulomb couplings from ab initio electrostatic potentials: application to optical transitions of strongly coupled pigments in photosynthetic antennae and reaction centers. Madjet ME; Abdurahman A; Renger T J Phys Chem B; 2006 Aug; 110(34):17268-81. PubMed ID: 16928026 [TBL] [Abstract][Full Text] [Related]
33. Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets. Holden ZC; Richard RM; Herbert JM J Chem Phys; 2013 Dec; 139(24):244108. PubMed ID: 24387358 [TBL] [Abstract][Full Text] [Related]
34. Empirical and accurate method for the three-dimensional electrostatic potential (EM-ESP) of biomolecules. Du QS; Wang CH; Wang YT; Huang RB J Phys Chem B; 2010 Apr; 114(12):4351-7. PubMed ID: 20210294 [TBL] [Abstract][Full Text] [Related]
35. Charge-dependent cavity radii for an accurate dielectric continuum model of solvation with emphasis on ions: aqueous solutes with oxo, hydroxo, amino, methyl, chloro, bromo, and fluoro functionalities. Ginovska B; Camaioni DM; Dupuis M; Schwerdtfeger CA; Gil Q J Phys Chem A; 2008 Oct; 112(42):10604-13. PubMed ID: 18816107 [TBL] [Abstract][Full Text] [Related]
36. Towards an accurate representation of electrostatics in classical force fields: efficient implementation of multipolar interactions in biomolecular simulations. Sagui C; Pedersen LG; Darden TA J Chem Phys; 2004 Jan; 120(1):73-87. PubMed ID: 15267263 [TBL] [Abstract][Full Text] [Related]
37. Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions. Onufriev AV; Aguilar B J Theor Comput Chem; 2014 May; 13(3):. PubMed ID: 26236064 [TBL] [Abstract][Full Text] [Related]
38. Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges. Tan JS; Boerrigter SX; Scaringe RP; Morris KR J Comput Chem; 2009 Apr; 30(5):733-42. PubMed ID: 18727155 [TBL] [Abstract][Full Text] [Related]
39. Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials"'. P Vanpoucke DE; Van Driessche I; Bultinck P J Comput Chem; 2013 Feb; 34(5):422-7. PubMed ID: 23233444 [TBL] [Abstract][Full Text] [Related]
40. Partial atomic charges and their impact on the free energy of solvation. Jämbeck JP; Mocci F; Lyubartsev AP; Laaksonen A J Comput Chem; 2013 Jan; 34(3):187-97. PubMed ID: 22996256 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]