Coarse-graining away electronic structure: a rigorous route to accurate condensed phase interaction potentials

Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

(2011) Marcel D. Baer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Correcting for dispersion interaction and beyond in density functional theory through force matching

(2010) Yang Song et al.   JOURNAL OF CHEMICAL PHYSICS

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

(2010) Chris Knight et al.   Journal of Chemical Theory and Computation

Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining

(2010) Lanyuan Lu et al.   Journal of Chemical Theory and Computation

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improving the Point-Charge Description of Hydrogen Bonds by Adaptive Force Matching

(2009) Omololu Akin-Ojo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent-Free Lipid Bilayer Model Using Multiscale Coarse-Graining

(2009) Sergei Izvekov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic Coarse-graining of a Multicomponent Lipid Bilayer

(2009) Lanyuan Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Generalized-Yvon−Born−Green Theory for Determining Coarse-Grained Interaction Potentials

(2009) J. W. Mullinax et al.   Journal of Physical Chemistry C

A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions

(2009) Ivan S. Ufimtsev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale modeling of emergent materials: biological and soft matter

(2009) Teemu Murtola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS