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。Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Large Scale GW Calculations
Marco Govoni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier
Yuan Ping et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Solvation effects on the band edge positions of photocatalysts from first principles
Yuan Ping et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: A First-Principles Study
Yuan Ping et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
Tuan Anh Pham et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Electrostatics-based finite-size corrections for first-principles point defect calculations
Yu Kumagai et al.
PHYSICAL REVIEW B (2014)
Band alignment of semiconductors from density-functional theory and many-body perturbation theory
Yoyo Hinuma et al.
PHYSICAL REVIEW B (2014)
First-principles calculations for point defects in solids
Christoph Freysoldt et al.
REVIEWS OF MODERN PHYSICS (2014)
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
Yuan Ping et al.
CHEMICAL SOCIETY REVIEWS (2013)
Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
Ravishankar Sundararaman et al.
PHYSICAL REVIEW B (2013)
Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW LETTERS (2013)
Accurate prediction of defect properties in density functional supercell calculations
Stephan Lany et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Christoph Freysoldt et al.
PHYSICAL REVIEW LETTERS (2009)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
First-principles calculations for defects and impurities: Applications to III-nitrides
CG Van de Walle et al.
JOURNAL OF APPLIED PHYSICS (2004)
分享论文
