publication venue for
- Coarse-Grained Models to Study Protein-DNA Interactions and Liquid-Liquid Phase Separation. 2023
- Confronting Racism in Chemistry Journals.. 16:4003-4005. 2020
- Update to Our Reader, Reviewer, and Author Communities-April 2020.. 16:2881-2882. 2020
- Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations.. 15:6907-6922. 2019
- Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion.. 12:5709-5718. 2016
- Diffusion in Homogeneous and in Inhomogeneous Media: A New Unified Approach.. 12:5247-5255. 2016
- Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.. 11:3802-3810. 2015
- Free energy surface of an intrinsically disordered protein: comparison between temperature replica exchange molecular dynamics and bias-exchange metadynamics.. 11:2776-2782. 2015
- Correction to Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association.. 11:1978-1978. 2015
- Influence of the density functional and basis set on the relative stabilities of oxygenated isomers of diiron models for the active site of [FeFe]-hydrogenase.. 11:205-214. 2015
- Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association.. 10:5113-5124. 2014
- Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms.. 9:4853-4859. 2013
- Folding Kinetics and Unfolded State Dynamics of the GB1 Hairpin from Molecular Simulation.. 9:1743-1753. 2013
- Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent.. 9:2733-2748. 2013
- Charge Optimization Theory for Induced-Fit Ligands. 8:4580-4592. 2012
- Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone , and side-chain (1) and (2) dihedral angles.. 8:3257-3273. 2012
- Limits of Free Energy Computation for Protein-Ligand Interactions.. 6:1018-1027. 2010
- Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids.. 6:864-872. 2010
- 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.. 5:2436-2446. 2009
- Kinetic Model of Surface Segregation in Pt-Based Alloys.. 4:1991-1995. 2008
- What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred?. 4:1338-1347. 2008
- Implementation of umbrella integration within the framework of the empirical valence bond approach.. 4:1974-1980. 2008
- Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes: Comparison of Density Functionals, Basis Sets, and Bonding Patterns.. 3:2268-2281. 2007
- What Is the Limit of Atom Encapsulation for Icosahedral Carboranes?. 3:1399-1404. 2007
- Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces: An ab Initio Comparative Study.. 2:1388-1394. 2006
- Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry.. 2:1045-1049. 2006
- Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2.. 1:935-943. 2005
- Control of the Barrier in Cyanide Based Single Molecule Magnets Mn(III)2Mn(II)3: Theoretical Analysis.. 1:668-673. 2005
- Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional.. 1:546-553. 2005