4.7 Article

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

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。
Article Computer Science, Interdisciplinary Applications

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

Ravishankar Sundararaman et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Materials Science, Multidisciplinary

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)

Article Chemistry, Multidisciplinary

Confined-but-Connected Quantum Solids via Controlled Ligand Displacement

William J. Baumgardner et al.

NANO LETTERS (2013)

Editorial Material Multidisciplinary Sciences

MATERIALS SCIENCE Nanoparticle structures served up on a tray

Simon Billinge

NATURE (2013)

Article Materials Science, Multidisciplinary

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

Matthew Fishman et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Multidisciplinary

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

Clive R. Bealing et al.

ACS NANO (2012)

Article Chemistry, Physical

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

Framework for solvation in quantum Monte Carlo

Kathleen A. Schwarz et al.

PHYSICAL REVIEW B (2012)

Article Chemistry, Multidisciplinary

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)

Article Chemistry, Multidisciplinary

The Fabrication of Stable Gold Nanoparticle-Modified Interfaces for Electrochemistry

Guozhen Liu et al.

LANGMUIR (2011)

Article Chemistry, Multidisciplinary

Nano Meets Biology: Structure and Function at the Nanoparticle Interface

Daniel F. Moyano et al.

LANGMUIR (2011)

Article Physics, Condensed Matter

Accuracy of quantum Monte Carlo methods for point defects in solids

William D. Parker et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)

Article Chemistry, Multidisciplinary

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

William J. Baumgardner et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Multidisciplinary

Synthesis of Monodisperse PbSe Nanorods: A Case for Oriented Attachment

Weon-kyu Koh et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

Article Chemistry, Physical

Steric Effects and Solvent Effects on SN2 Reactions

Yongho Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Review Physics, Condensed Matter

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

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Chemistry, Multidisciplinary

A universal approach to solvation modeling

Christopher J. Cramer et al.

ACCOUNTS OF CHEMICAL RESEARCH (2008)

Article Chemistry, Physical

Nonlinear optical properties of PbS nanocrystals grown in polymer solutions

Daniel J. Asunskis et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Materials Science, Multidisciplinary

Joint density-functional theory for electronic structure of solvated systems

S. A. Petrosyan et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Physical

Joint density-functional theory:: Ab initio study of Cr2O3 surface chemistry in solution

SA Petrosyan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Physics, Applied

Lead sulfide nanocrystal: conducting polymer solar cells

AAR Watt et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2005)

Article Chemistry, Physical

First-principles molecular dynamics simulations in a continuum solvent

JL Fattebert et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Materials Science, Multidisciplinary

First-principles computation of material properties: the ABINIT software project

X Gonze et al.

COMPUTATIONAL MATERIALS SCIENCE (2002)

Article Multidisciplinary Sciences

Steric effects and solvent effects in ionic reactions

CK Regan et al.

SCIENCE (2002)

Article Chemistry, Physical

Solvation effects on the SN2 reaction between CH3Cl and Cl- in water

B Ensing et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Computer Science, Interdisciplinary Applications

New algebraic formulation of density functional calculation

S Ismail-Beigi et al.

COMPUTER PHYSICS COMMUNICATIONS (2000)