相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
Kiran Mathew et al.
COMPUTATIONAL MATERIALS SCIENCE (2016)
Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
Stefan Ringe et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment
Stephan N. Steinmann et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model
Jason D. Goodpaster et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces
Anoop Kishore Vatti et al.
LANGMUIR (2016)
Dissolution and ionization of sodium superoxide in sodium-oxygen batteries
Jinsoo Kim et al.
NATURE COMMUNICATIONS (2016)
The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)
Sung Sakong et al.
ACS CATALYSIS (2016)
Surface energies of elemental crystals
Richard Tran et al.
SCIENTIFIC DATA (2016)
Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method
Sung Sakong et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches
Stephan N. Steinmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone
Carine Michel et al.
CHEMICAL COMMUNICATIONS (2014)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
The formation and stability of the solid electrolyte interface on the graphite anode
Victor A. Agubra et al.
JOURNAL OF POWER SOURCES (2014)
Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn2O4 Cathode
Nitin Kumar et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2013)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Interconversion between Discrete and a Chain of Nanocages: Self-Assembly via a Solvent-Driven, Dimension-Augmentation Strategy
Tian-Fu Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Binder-Free and Carbon-Free Nanoparticle Batteries: A Method for Nanoparticle Electrodes without Polymeric Binders or Carbon Black
Don-Hyung Ha et al.
NANO LETTERS (2012)
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Kendra Letchworth-Weaver et al.
PHYSICAL REVIEW B (2012)
Controlling Nanocrystal Superlattice Symmetry and Shape-Anisotropic Interactions through Variable Ligand Surface Coverage
Joshua J. Choi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
The Fabrication of Stable Gold Nanoparticle-Modified Interfaces for Electrochemistry
Guozhen Liu et al.
LANGMUIR (2011)
Nano Meets Biology: Structure and Function at the Nanoparticle Interface
Daniel F. Moyano et al.
LANGMUIR (2011)
Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response
Johannes Lischner et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Pt-Decorated PdCo@Pd/C Core-Shell Nanoparticles with Enhanced Stability and Electrocatalytic Activity for the Oxygen Reduction Reaction
Deli Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
A universal approach to solvation modeling
Christopher J. Cramer et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Joint density-functional theory:: Ab initio study of Cr2O3 surface chemistry in solution
SA Petrosyan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Changes in the surface energy during the reconstruction of Au(100) and Au(111) electrodes
E Santos et al.
CHEMICAL PHYSICS LETTERS (2004)
Double layer capacitance of Pt(111) single crystal electrodes
T Pajkossy et al.
ELECTROCHIMICA ACTA (2001)
The solvation of Na+ in water:: First-principles simulations
JA White et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
New algebraic formulation of density functional calculation
S Ismail-Beigi et al.
COMPUTER PHYSICS COMMUNICATIONS (2000)
分享论文
