140 related articles for article (PubMed ID: 32918619)
1. Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO
Kovalenko A; Neburchilov V
J Mol Model; 2020 Sep; 26(10):267. PubMed ID: 32918619
[TBL] [Abstract][Full Text] [Related]
2. Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO
Kovalenko A; Neburchilov V
J Mol Model; 2022 Jan; 28(2):33. PubMed ID: 35018503
[TBL] [Abstract][Full Text] [Related]
3. Comment on "Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO
Gusarov S
J Mol Model; 2021 Nov; 27(12):344. PubMed ID: 34741216
[TBL] [Abstract][Full Text] [Related]
4. A reply to: "Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts"".
Gusarov S
J Mol Model; 2022 Apr; 28(5):114. PubMed ID: 35384501
[TBL] [Abstract][Full Text] [Related]
5. Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.
Roy D; Kovalenko A
Int J Mol Sci; 2021 May; 22(10):. PubMed ID: 34064655
[TBL] [Abstract][Full Text] [Related]
6. MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation.
Omelyan I; Kovalenko A
J Chem Theory Comput; 2015 Apr; 11(4):1875-95. PubMed ID: 26574393
[TBL] [Abstract][Full Text] [Related]
7. Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.
Casanova D; Gusarov S; Kovalenko A; Ziegler T
J Chem Theory Comput; 2007 Mar; 3(2):458-76. PubMed ID: 26637028
[TBL] [Abstract][Full Text] [Related]
8. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: accelerating with advanced extrapolation of effective solvation forces.
Omelyan I; Kovalenko A
J Chem Phys; 2013 Dec; 139(24):244106. PubMed ID: 24387356
[TBL] [Abstract][Full Text] [Related]
9. Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory.
Roy D; Kovalenko A
Molecules; 2022 Oct; 27(19):. PubMed ID: 36235097
[TBL] [Abstract][Full Text] [Related]
10. Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.
Huang W; Blinov N; Kovalenko A
J Phys Chem B; 2015 Apr; 119(17):5588-97. PubMed ID: 25844645
[TBL] [Abstract][Full Text] [Related]
11. Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.
Roy D; Kovalenko A
J Comput Aided Mol Des; 2019 Oct; 33(10):905-912. PubMed ID: 31637566
[TBL] [Abstract][Full Text] [Related]
12. Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)-Water Complexes in Aqueous Solution.
Yang C; Watanabe Y; Yoshida N; Nakano H
J Phys Chem A; 2019 Apr; 123(15):3344-3354. PubMed ID: 30896166
[TBL] [Abstract][Full Text] [Related]
13. Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices.
Roy D; Blinov N; Kovalenko A
J Phys Chem B; 2017 Oct; 121(39):9268-9273. PubMed ID: 28880087
[TBL] [Abstract][Full Text] [Related]
14. 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.
da Costa LM; Hayaki S; Stoyanov SR; Gusarov S; Tan X; Gray MR; Stryker JM; Tykwinski R; Carneiro JW; Sato H; Seidl PR; Kovalenko A
Phys Chem Chem Phys; 2012 Mar; 14(11):3922-34. PubMed ID: 22322391
[TBL] [Abstract][Full Text] [Related]
15. Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.
Gusarov S; Ziegler T; Kovalenko A
J Phys Chem A; 2006 May; 110(18):6083-90. PubMed ID: 16671679
[TBL] [Abstract][Full Text] [Related]
16. EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules.
Cao S; Kalin ML; Huang X
J Comput Chem; 2023 Jun; 44(17):1536-1549. PubMed ID: 36856731
[TBL] [Abstract][Full Text] [Related]
17. Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.
Lyubimova O; Stoyanov SR; Gusarov S; Kovalenko A
Langmuir; 2015 Jun; 31(25):7106-16. PubMed ID: 26053228
[TBL] [Abstract][Full Text] [Related]
18. Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.
Malvaldi M; Bruzzone S; Chiappe C; Gusarov S; Kovalenko A
J Phys Chem B; 2009 Mar; 113(11):3536-42. PubMed ID: 19278268
[TBL] [Abstract][Full Text] [Related]
19. A closure relation to molecular theory of solvation for macromolecules.
Kobryn AE; Gusarov S; Kovalenko A
J Phys Condens Matter; 2016 Oct; 28(40):404003. PubMed ID: 27549008
[TBL] [Abstract][Full Text] [Related]
20. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.
Li Q; Gusarov S; Evoy S; Kovalenko A
J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]