Generalized Gradient Approximation Made Simple
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October 1996 |
The nonlinear dielectric behavior of water: Comparisons of various approaches to the nonlinear dielectric increment
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May 2009 |
Thermodynamic perturbation theory of polymerization
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December 1987 |
Molecular density functional theory of water describing hydrophobicity at short and long length scales
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October 2013 |
New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water
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June 2011 |
The Dielectric Polarization of Polar Liquids
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October 1939 |
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of p K a , Redox Reactions and Solvation Free Energies †
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February 2009 |
Developing optimal Wertheim-like models of water for use in Statistical Associating Fluid Theory (SAFT) and related approaches
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November 2006 |
Equation of State for Nonattracting Rigid Spheres
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July 1969 |
Density functional theory for inhomogeneous polymer systems. I. Numerical methods
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December 2002 |
Optimization of mesoporous carbon structures for lithium–sulfur battery applications
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January 2011 |
A new analytic equation of state for liquid water
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January 1999 |
Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing
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August 1989 |
Electric Moments of Molecules in Liquids
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August 1936 |
Density functional theory for hard-sphere mixtures: the White Bear version mark II
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August 2006 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Comparison of simple potential functions for simulating liquid water
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July 1983 |
Density functional theory for inhomogeneous mixtures of polymeric fluids
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August 2002 |
Scaling of Hydrophobic Solvation Free Energies †
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July 2001 |
Molecular Density Functional Theory of Water
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February 2013 |
What is "liquid"? Understanding the states of matter
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October 1976 |
Nonlinear ionic pseudopotentials in spin-density-functional calculations
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August 1982 |
Far infrared spectra and octopole moments of the tetrahalocarbons
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June 1973 |
Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory
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March 2012 |
Density functional theory of nonuniform polyatomic systems. I. General formulation
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November 1986 |
Density functional theory of nonuniform polyatomic systems. II. Rational closures for integral equations
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November 1986 |
Weighted-density-functional theory of inhomogeneous liquids and the freezing transition
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November 1985 |
Unified Approach for Molecular Dynamics and Density-Functional Theory
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November 1985 |
Polarizable model of chloroform based on classical Drude oscillators
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January 2009 |
Quantum Mechanical Continuum Solvation Models
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August 2005 |
Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response
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February 2010 |
Joint density-functional theory for electronic structure of solvated systems
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May 2007 |
Statistical‐mechanical equation of state for nonpolar fluids: Prediction of phase boundaries
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June 1994 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Density-functional theory for the freezing of water
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October 1987 |
A facile approach for the synthesis of monolithic hierarchical porous carbons – high performance materials for amine based CO2 capture and supercapacitor electrode
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January 2013 |
Density functional theory for chemical engineering: From capillarity to soft materials
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January 2006 |
Density Functional for Hard Sphere Crystals: A Fundamental Measure Approach
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January 2000 |
Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride
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November 1995 |
A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
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July 2012 |
Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water
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March 2014 |
Optimized Monte Carlo data analysis
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September 1989 |
Oscillation of Capacitance inside Nanopores
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December 2011 |
A classical density functional theory for interfacial layering of ionic liquids
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January 2011 |
Designed nonlocal pseudopotentials for enhanced transferability
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May 1999 |
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
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October 2013 |
Inhomogeneous Electron Gas
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November 1964 |
A Density Functional Theory with a Mean-field Weight Function: Applications to Surface Tension, Adsorption, and Phase Transition of a Lennard-Jones Fluid in a Slit-like Pore
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December 2008 |
A general purpose model for the condensed phases of water: TIP4P/2005
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December 2005 |
A new efficient method for density functional theory calculations of inhomogeneous fluids
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September 2003 |
Revised self-consistent continuum solvation in electronic-structure calculations
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February 2012 |
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
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August 2000 |
Solvent Effect on the Pore-Size Dependence of an Organic Electrolyte Supercapacitor
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June 2012 |
Molecular hard-sphere volume increments
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July 1993 |
Fundamental measure theory for hard-sphere mixtures: a review
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January 2010 |
The missing term in effective pair potentials
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November 1987 |
A scaled particle theory of aqueous and nonaqueous solutions
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December 1976 |
Understanding adsorption/desorption hysteresis for fluids in mesoporous materials using simple molecular models and classical density functional theory
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September 2012 |
Optimized pseudopotentials
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January 1990 |
A classical density-functional theory for describing water interfaces
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January 2013 |
Density functional theory methods for characterization of porous materials
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November 2013 |
Kohn-Sham-Like Approach toward a Classical Density-Functional Theory of Inhomogeneous Polar Molecular Liquids: An Application to Liquid Hydrogen Chloride
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November 2008 |
Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
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May 2009 |