116 related articles for article (PubMed ID: 19239286)
1. Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas.
Su P; Li H
J Chem Phys; 2009 Feb; 130(7):074109. PubMed ID: 19239286
[TBL] [Abstract][Full Text] [Related]
2. Heterogeneous conductorlike solvation model.
Si D; Li H
J Chem Phys; 2009 Jul; 131(4):044123. PubMed ID: 19655853
[TBL] [Abstract][Full Text] [Related]
3. Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model.
Wang Y; Li H
J Chem Phys; 2009 Nov; 131(20):206101. PubMed ID: 19947709
[TBL] [Abstract][Full Text] [Related]
4. Efficient and accurate solvation energy calculation from polarizable continuum models.
Lin ST; Hsieh CM
J Chem Phys; 2006 Sep; 125(12):124103. PubMed ID: 17014162
[TBL] [Abstract][Full Text] [Related]
5. Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.
Li H
J Chem Phys; 2009 Nov; 131(18):184103. PubMed ID: 19916594
[TBL] [Abstract][Full Text] [Related]
6. Excited state geometry of photoactive yellow protein chromophore: a combined conductorlike polarizable continuum model and time-dependent density functional study.
Wang Y; Li H
J Chem Phys; 2010 Jul; 133(3):034108. PubMed ID: 20649309
[TBL] [Abstract][Full Text] [Related]
7. Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation.
Li H; Jensen JH
J Comput Chem; 2004 Sep; 25(12):1449-62. PubMed ID: 15224389
[TBL] [Abstract][Full Text] [Related]
8. A comparison of Hartree-Fock and exact diagonalization solutions for a model two-electron system.
Thompson DC; Alavi A
J Chem Phys; 2005 Mar; 122(12):124107. PubMed ID: 15836369
[TBL] [Abstract][Full Text] [Related]
9. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
[TBL] [Abstract][Full Text] [Related]
10. Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.
Weber V; Tymczak CJ; Challacombe M
J Chem Phys; 2006 Jun; 124(22):224107. PubMed ID: 16784263
[TBL] [Abstract][Full Text] [Related]
11. Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation.
Khandogin J; Gregersen BA; Thiel W; York DM
J Phys Chem B; 2005 May; 109(19):9799-809. PubMed ID: 16852180
[TBL] [Abstract][Full Text] [Related]
12. 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]
13. Continuous surface charge polarizable continuum models of solvation. I. General formalism.
Scalmani G; Frisch MJ
J Chem Phys; 2010 Mar; 132(11):114110. PubMed ID: 20331284
[TBL] [Abstract][Full Text] [Related]
14. Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.
Weber V; Daul C; Challacombe M
J Chem Phys; 2006 Jun; 124(21):214105. PubMed ID: 16774396
[TBL] [Abstract][Full Text] [Related]
15. One- and two-center physical space partitioning of the energy in the density functional theory.
Salvador P; Mayer I
J Chem Phys; 2007 Jun; 126(23):234113. PubMed ID: 17600410
[TBL] [Abstract][Full Text] [Related]
16. An efficient algorithm for the density-functional theory treatment of dispersion interactions.
Gräfenstein J; Cremer D
J Chem Phys; 2009 Mar; 130(12):124105. PubMed ID: 19334806
[TBL] [Abstract][Full Text] [Related]
17. Exploring the ground and excited state potential energy landscapes of the mixed-valence biferrocenium complex.
Hadt RG; Nemykin VN
Inorg Chem; 2009 May; 48(9):3982-92. PubMed ID: 19344155
[TBL] [Abstract][Full Text] [Related]
18. Solvation of a spherical cavity in simple liquids: interpolating between the limits.
Wu J
J Phys Chem B; 2009 May; 113(19):6813-8. PubMed ID: 19378961
[TBL] [Abstract][Full Text] [Related]
19. A new scheme for perturbation contribution in density functional theory and application to solvation force and critical fluctuations.
Zhou S
J Chem Phys; 2009 Oct; 131(13):134702. PubMed ID: 19814565
[TBL] [Abstract][Full Text] [Related]
20. Hartree-Fock energy partitioning in terms of Hirshfeld atoms.
Mandado M; Van Alsenoy C; Geerlings P; De Proft F; Mosquera RA
Chemphyschem; 2006 Jun; 7(6):1294-305. PubMed ID: 16700090
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
