321 related articles for article (PubMed ID: 26583390)
1. Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models.
Hoffgaard F; Heil J; Kast SM
J Chem Theory Comput; 2013 Nov; 9(11):4718-26. PubMed ID: 26583390
[TBL] [Abstract][Full Text] [Related]
2. Solvation effects on chemical shifts by embedded cluster integral equation theory.
Frach R; Kast SM
J Phys Chem A; 2014 Dec; 118(49):11620-8. PubMed ID: 25377116
[TBL] [Abstract][Full Text] [Related]
3. Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM.
Du QS; Liu PJ; Huang RB
J Mol Graph Model; 2008 Feb; 26(6):1014-9. PubMed ID: 17913525
[TBL] [Abstract][Full Text] [Related]
4. Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach.
Kloss T; Heil J; Kast SM
J Phys Chem B; 2008 Apr; 112(14):4337-43. PubMed ID: 18341326
[TBL] [Abstract][Full Text] [Related]
5. Acidity in DMSO from the embedded cluster integral equation quantum solvation model.
Heil J; Tomazic D; Egbers S; Kast SM
J Mol Model; 2014 Apr; 20(4):2161. PubMed ID: 24664119
[TBL] [Abstract][Full Text] [Related]
6. Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.
Hölzl C; Kibies P; Imoto S; Frach R; Suladze S; Winter R; Marx D; Horinek D; Kast SM
J Chem Phys; 2016 Apr; 144(14):144104. PubMed ID: 27083705
[TBL] [Abstract][Full Text] [Related]
7. 3D RISM theory with fast reciprocal-space electrostatics.
Heil J; Kast SM
J Chem Phys; 2015 Mar; 142(11):114107. PubMed ID: 25796231
[TBL] [Abstract][Full Text] [Related]
8. A Boundary-Integral Approach for the Poisson-Boltzmann Equation with Polarizable Force Fields.
Cooper CD
J Comput Chem; 2019 Jul; 40(18):1680-1692. PubMed ID: 30889283
[TBL] [Abstract][Full Text] [Related]
9. Pressure-dependent electronic structure calculations using integral equation-based solvation models.
Pongratz T; Kibies P; Eberlein L; Tielker N; Hölzl C; Imoto S; Beck Erlach M; Kurrmann S; Schummel PH; Hofmann M; Reiser O; Winter R; Kremer W; Kalbitzer HR; Marx D; Horinek D; Kast SM
Biophys Chem; 2020 Feb; 257():106258. PubMed ID: 31881504
[TBL] [Abstract][Full Text] [Related]
10. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.
Minezawa N; Kato S
J Chem Phys; 2007 Feb; 126(5):054511. PubMed ID: 17302489
[TBL] [Abstract][Full Text] [Related]
11. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.
Kido K; Kasahara K; Yokogawa D; Sato H
J Chem Phys; 2015 Jul; 143(1):014103. PubMed ID: 26156461
[TBL] [Abstract][Full Text] [Related]
12. A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory.
Kiyota Y; Yoshida N; Hirata F
J Chem Theory Comput; 2011 Nov; 7(11):3803-15. PubMed ID: 26598271
[TBL] [Abstract][Full Text] [Related]
13. The hpCADD NDDO Hamiltonian: Parametrization.
Thomas HB; Hennemann M; Kibies P; Hoffgaard F; Güssregen S; Hessler G; Kast SM; Clark T
J Chem Inf Model; 2017 Aug; 57(8):1907-1922. PubMed ID: 28700231
[TBL] [Abstract][Full Text] [Related]
14. Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.
Suzuoka D; Takahashi H; Ishiyama T; Morita A
J Chem Phys; 2012 Dec; 137(21):214503. PubMed ID: 23231247
[TBL] [Abstract][Full Text] [Related]
15. The SAMPL6 challenge on predicting aqueous pK
Tielker N; Eberlein L; Güssregen S; Kast SM
J Comput Aided Mol Des; 2018 Oct; 32(10):1151-1163. PubMed ID: 30073500
[TBL] [Abstract][Full Text] [Related]
16. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
Luchko T; Blinov N; Limon GC; Joyce KP; Kovalenko A
J Comput Aided Mol Des; 2016 Nov; 30(11):1115-1127. PubMed ID: 27585474
[TBL] [Abstract][Full Text] [Related]
17. A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions.
Yoshida N; Hirata F
J Comput Chem; 2006 Mar; 27(4):453-62. PubMed ID: 16419146
[TBL] [Abstract][Full Text] [Related]
18. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
19. A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system: application to 1,6-anhydrosugar formation reaction of phenyl α- and β-D-glucosides under basic conditions.
Aono S; Hosoya T; Sakaki S
Phys Chem Chem Phys; 2013 May; 15(17):6368-81. PubMed ID: 23525092
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
