1 |
2020 |
Application of the Approximate 3D-RISM Molecular Solvation Theory to Acetonitrile as Solvent. |
GAFF, UFF |

2 |
2020 |
Molecular Modeling of Aquaporins from Leishmania major. |
--- |

3 |
2019 |
Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study. |
d-PB, FeHCF, PB |

4 |
2019 |
Theory and simulations for RNA folding in mixtures of monovalent and divalent cations. |
--- |

5 |
2018 |
Coupled Cluster Theory Combined with Reference Interaction Site Model Self-Consistent Field Explicitly Including Spatial Electron Density Distribution. |
--- |

6 |
2018 |
Role of Mg2+ Ions in DNA Hydrolysis by EcoRV, Studied by the 3D-Reference Interaction Site Model and Molecular Dynamics. |
MD |

7 |
2017 |
How Mg2+ ion and water network affect the stability and structure of non-Watson-Crick base pairs in E. coli loop E of 5S rRNA: a molecular dynamics and reference interaction site model (RISM) study. |
MD, non-WC |

8 |
2017 |
Implicit Solvation Using the Superposition Approximation (IS-SPA): An Implicit Treatment of the Nonpolar Component to Solvation for Simulating Molecular Aggregation. |
IS-SPA |

9 |
2017 |
Integral equation study of soft-repulsive dimeric fluids. |
--- |

10 |
2017 |
Modelling critical Casimir force induced self-assembly experiments on patchy colloidal dumbbells. |
--- |

11 |
2016 |
A closure relation to molecular theory of solvation for macromolecules. |
GF, HNC, KH, MD, MSA |

12 |
2016 |
A theory of diffusion controlled reactions in polyatomic molecule system. |
--- |

13 |
2016 |
Mobility and association of ions in aqueous solutions: the case of imidazolium based ionic liquids. |
1,3-DoMIM, Cl, Cl, ILs, MD, MIM |

14 |
2016 |
Shell formation in short like-charged polyelectrolytes in a harmonic trap. |
--- |

15 |
2016 |
The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach. |
DFT, MD, P3BT, P3HT, PCBM, UFF |

16 |
2015 |
Reference interaction site model and optimized perturbation theories of colloidal dumbbells with increasing anisotropy. |
OPT |

17 |
2015 |
Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules. |
RDF, RISM-HI |

18 |
2015 |
Structure and thermodynamics of core-softened models for alcohols. |
--- |

19 |
2014 |
Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids. |
--- |

20 |
2014 |
Properties of a soft-core model of methanol: an integral equation theory and computer simulation study. |
--- |

21 |
2014 |
Theoretical insights into nucleation of CO2 and CH4 hydrates for CO2 capture and storage. |
DFT |

22 |
2013 |
Structural fluctuation of protein in water around its native state: a new statistical mechanics formulation. |
--- |

23 |
2013 |
Structure and phase behavior of colloidal dumbbells with tunable attractive interactions. |
--- |

24 |
2011 |
Hydration thermodynamics using the reference interaction site model: speed or accuracy? |
GF, HFE, SDC |

25 |
2011 |
Multigrid solver for the reference interaction site model of molecular liquids theory. |
--- |

26 |
2011 |
Simulation and theory of a model for tetrahedral colloidal particles. |
--- |

27 |
2011 |
Towards a more accurate reference interaction site model integral equation theory for molecular liquids. |
--- |

28 |
2010 |
Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model. |
--- |

29 |
2010 |
An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors. |
SDC |

30 |
2010 |
Ion solvation in a water-urea mixture. |
--- |

31 |
2010 |
Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures. |
--- |

32 |
2009 |
A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules. |
--- |

33 |
2009 |
A theoretical analysis of a Diels-Alder reaction in ionic liquids. |
CP, MA, RTILs |

34 |
2009 |
Reference interaction site model investigation of homonuclear hard dumbbells under simple fluid theory closures: comparison with Monte Carlo simulations. |
HNC, MHNC, PY |

35 |
2009 |
Solvation dynamics in polar solvents studied by means of RISM/mode-coupling theory. |
MCT |

36 |
2008 |
An integral equation theory for inhomogeneous molecular fluids: the reference interaction site model approach. |
--- |

37 |
2008 |
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. |
HNC, PLHNC, RBC |

38 |
2008 |
Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM. |
--- |

39 |
2008 |
Online resource for theoretical study of hydration of biopolymers. |
--- |

40 |
2008 |
Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach. |
--- |

41 |
2008 |
Solvation thermodynamics of alkali and halide ions in ionic liquids through integral equations. |
cl |

42 |
2007 |
A RISM approach to the liquid structure and solvation properties of ionic liquids. |
RTILs |

43 |
2007 |
Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol. |
--- |

44 |
2005 |
A coupled reference interaction site model/molecular dynamics study of the potential of mean force curve of the SN2 Cl- + CH3Cl reaction in water. |
PMF |

45 |
2005 |
A molecular theory of liquid interfaces. |
--- |

46 |
2005 |
Liquids in equilibrium: beyond the hypernetted chain. |
HNC, OZ |

47 |
2005 |
Replica Ornstein-Zernike theory of adsorption in a templated porous material: interaction site systems. |
--- |

48 |
2005 |
Site-site memory equation approach in study of density/pressure dependence of translational diffusion coefficient and rotational relaxation time of polar molecular solutions: acetonitrile in water, methanol in water, and methanol in acetonitrile. |
--- |

49 |
2004 |
An application of coupled reference interaction site model/molecular dynamics to the conformational analysis of the alanine dipeptide. |
MD |

50 |
2004 |
Coupled reference interaction site model/simulation approach for thermochemistry of solvation: theory and prospects. |
HNC |

51 |
2004 |
Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model. |
--- |

52 |
2002 |
Methodology of predicting approximate shapes and size distribution of micelles: illustration for simple models. |
MC |