Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

(2013) Ravishankar Sundararaman et al.   COMPUTER PHYSICS COMMUNICATIONS

Nafion-stabilised platinum nanoparticles supported on titanium nitride: An efficient and durable electrocatalyst for phosphoric acid based polymer electrolyte fuel cells

(2013) Ravi Kumar et al.   ELECTROCHIMICA ACTA

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Confined-but-Connected Quantum Solids via Controlled Ligand Displacement

(2013) William J. Baumgardner et al.   NANO LETTERS

Nanoparticle structures served up on a tray

(2013) Simon Billinge   NATURE

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

(2013) Matthew Fishman et al.   PHYSICAL REVIEW B

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

(2012) Clive R. Bealing et al.   ACS Nano

Bistable Magnetoresistance Switching in Exchange-Coupled CoFe2O4–Fe3O4 Binary Nanocrystal Superlattices by Self-Assembly and Thermal Annealing

(2012) Jun Chen et al.   ACS Nano

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Morphology and size control of lead sulphide nanoparticles produced using methanolic lead acetate trihydrate–thiourea complex via different precipitation techniques

(2012) Jayesh D. Patel et al.   MATERIALS CHEMISTRY AND PHYSICS

Binder-Free and Carbon-Free Nanoparticle Batteries: A Method for Nanoparticle Electrodes without Polymeric Binders or Carbon Black

(2012) Don-Hyung Ha et al.   NANO LETTERS

Framework for solvation in quantum Monte Carlo

(2012) Kathleen A. Schwarz et al.   PHYSICAL REVIEW B

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

Controlling Nanocrystal Superlattice Symmetry and Shape-Anisotropic Interactions through Variable Ligand Surface Coverage

(2011) Joshua J. Choi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Fabrication of Stable Gold Nanoparticle-Modified Interfaces for Electrochemistry

(2011) Guozhen Liu et al.   LANGMUIR

Nano Meets Biology: Structure and Function at the Nanoparticle Interface

(2011) Daniel F. Moyano et al.   LANGMUIR

SnSe Nanocrystals: Synthesis, Structure, Optical Properties, and Surface Chemistry

(2010) William J. Baumgardner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Monodisperse PbSe Nanorods: A Case for Oriented Attachment

(2010) Weon-kyu Koh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pt-Decorated PdCo@Pd/C Core−Shell Nanoparticles with Enhanced Stability and Electrocatalytic Activity for the Oxygen Reduction Reaction

(2010) Deli Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accuracy of quantum Monte Carlo methods for point defects in solids

(2010) William D. Parker et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Steric Effects and Solvent Effects on SN2 Reactions

(2009) Yongho Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nonlinear Optical Properties of PbS Nanocrystals Grown in Polymer Solutions

(2008) Daniel J. Asunskis et al.   Journal of Physical Chemistry C