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.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

193 related items for PubMed ID: 26637028

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. 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 19; 113(11):3536-42. PubMed ID: 19278268
    [Abstract] [Full Text] [Related]

  • 3. 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 11; 110(18):6083-90. PubMed ID: 16671679
    [Abstract] [Full Text] [Related]

  • 4. 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 28; 139(24):244106. PubMed ID: 24387356
    [Abstract] [Full Text] [Related]

  • 5.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 6. 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 21; 14(11):3922-34. PubMed ID: 22322391
    [Abstract] [Full Text] [Related]

  • 7.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 8. 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 30; 119(17):5588-97. PubMed ID: 25844645
    [Abstract] [Full Text] [Related]

  • 9. 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 05; 121(39):9268-9273. PubMed ID: 28880087
    [Abstract] [Full Text] [Related]

  • 10. Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.
    Roy D, Kovalenko A.
    J Comput Aided Mol Des; 2019 Oct 05; 33(10):905-912. PubMed ID: 31637566
    [Abstract] [Full Text] [Related]

  • 11. 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 04; 27(19):. PubMed ID: 36235097
    [Abstract] [Full Text] [Related]

  • 12. Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.
    Yokogawa D, Sato H, Sakaki S.
    J Chem Phys; 2009 Dec 07; 131(21):214504. PubMed ID: 19968348
    [Abstract] [Full Text] [Related]

  • 13. A closure relation to molecular theory of solvation for macromolecules.
    Kobryn AE, Gusarov S, Kovalenko A.
    J Phys Condens Matter; 2016 Oct 12; 28(40):404003. PubMed ID: 27549008
    [Abstract] [Full Text] [Related]

  • 14. Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters.
    Roy D, Kovalenko A.
    J Phys Chem A; 2019 May 09; 123(18):4087-4093. PubMed ID: 30993994
    [Abstract] [Full Text] [Related]

  • 15. 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 23; 113(29):9958-67. PubMed ID: 19545155
    [Abstract] [Full Text] [Related]

  • 16. Solvation free-energy pressure corrections in the three dimensional reference interaction site model.
    Sergiievskyi V, Jeanmairet G, Levesque M, Borgis D.
    J Chem Phys; 2015 Nov 14; 143(18):184116. PubMed ID: 26567655
    [Abstract] [Full Text] [Related]

  • 17. Efficient treatment of solvation shells in 3D molecular theory of solvation.
    Gusarov S, Pujari BS, Kovalenko A.
    J Comput Chem; 2012 Jun 30; 33(17):1478-94. PubMed ID: 22522583
    [Abstract] [Full Text] [Related]

  • 18. 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 07; 15(17):6368-81. PubMed ID: 23525092
    [Abstract] [Full Text] [Related]

  • 19. Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.
    Hinge VK, Roy D, Kovalenko A.
    J Comput Aided Mol Des; 2019 Nov 07; 33(11):965-971. PubMed ID: 31745705
    [Abstract] [Full Text] [Related]

  • 20. Conformational equilibrium of 1,2-dichloroethane in water: comparison of PCM and RISM-SCF methods.
    Lee JY, Yoshida N, Hirata F.
    J Phys Chem B; 2006 Aug 17; 110(32):16018-25. PubMed ID: 16898759
    [Abstract] [Full Text] [Related]

    Page: [Next] [New Search]
    of 10.