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。Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
Romain Gautier et al.
NATURE CHEMISTRY (2015)
Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape
Sandip De et al.
PHYSICAL REVIEW LETTERS (2014)
Why is anatase a better photocatalyst than rutile? - Model studies on epitaxial TiO2 films
Tim Luttrell et al.
SCIENTIFIC REPORTS (2014)
Synthesis and optical band gaps of alloyed Si-Ge type II clathrates
Lauryn L. Baranowski et al.
JOURNAL OF MATERIALS CHEMISTRY C (2014)
A hybrid computational-experimental approach for automated crystal structure solution
Bryce Meredig et al.
NATURE MATERIALS (2013)
Low-Energy Polymeric Phases of Alanates
Tran Doan Huan et al.
PHYSICAL REVIEW LETTERS (2013)
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
Silvana Botti et al.
PHYSICAL REVIEW B (2012)
Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics
X. Zhang et al.
PHYSICAL REVIEW B (2012)
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
Vladan Stevanovic et al.
PHYSICAL REVIEW B (2012)
Ab initio random structure searching
Chris J. Pickard et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2011)
Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide
Martijn A. Zwijnenburg et al.
PHYSICAL REVIEW B (2011)
Metadynamics
Alessandro Barducci et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
Martijn A. Zwijnenburg et al.
PHYSICAL REVIEW LETTERS (2010)
Crystal structure prediction from first principles
Scott M. Woodley et al.
NATURE MATERIALS (2008)
Global space-group optimization problem: Finding the stablest crystal structure without constraints
Giancarlo Trimarchi et al.
PHYSICAL REVIEW B (2007)
Predicting crystal structure by merging data mining with quantum mechanics
Christopher C. Fischer et al.
NATURE MATERIALS (2006)
Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications
Artem R. Oganov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
High-pressure phases in SnO2 to 117 GPa
SR Shieh et al.
PHYSICAL REVIEW B (2006)
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
S Goedecker
JOURNAL OF CHEMICAL PHYSICS (2004)
Trapping of cubic ZnO nanocrystallites at ambient conditions
F Decremps et al.
APPLIED PHYSICS LETTERS (2002)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
A Belsky et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
Growth and characterization of hypothetical zinc-blende ZnO films on GaAs(001) substrates with ZnS buffer layers
ABMA Ashrafi et al.
APPLIED PHYSICS LETTERS (2000)