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。Crystal structures and thermodynamic investigations of NaSc(BH4)4 from first-principles calculations
Ki Chul Kim
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Low-Energy Polymeric Phases of Alanates
Tran Doan Huan et al.
PHYSICAL REVIEW LETTERS (2013)
First principles investigation of scandium- based borohydride NaSc(BH4)4
L. W. Huang et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2012)
Thermodynamic and mechanical properties of lanthanum-magnesium phases from density functional theory
J. Wrobel et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2012)
Validation of the reaction thermodynamics associated with NaSc(BH4)4 from first-principles calculations: Detecting metastable paths and identifying the minimum free energy path
Ki Chul Kim
JOURNAL OF CHEMICAL PHYSICS (2012)
Gas-phase structures of neutral silicon clusters
Marko Haertelt et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]- and Tetrahedral [Zn(BH4)xCl4-x]2- Anions
Radovan Cerny et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Bimetallic Borohydrides in the System M(BH4)2-KBH4 (M = Mg, Mn): On the Structural Diversity
Pascal Schouwink et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Low-energy structures of zinc borohydride Zn(BH4)2
Tran Doan Huan et al.
PHYSICAL REVIEW B (2012)
Novel Structural Motifs in Low Energy Phases of LiAlH4
Maximilian Amsler et al.
PHYSICAL REVIEW LETTERS (2012)
High-Pressure Structures of Disilane and Their Superconducting Properties
Jose A. Flores-Livas et al.
PHYSICAL REVIEW LETTERS (2012)
Crystal Structure of Cold Compressed Graphite
Maximilian Amsler et al.
PHYSICAL REVIEW LETTERS (2012)
Probing Lewis acidity of Y(BH4)(3) via its reactions with MBH4 (M = Li, Na, K, NMe4)
Tomasz Jaron et al.
DALTON TRANSACTIONS (2011)
Novel sodium aluminium borohydride containing the complex anion [Al(BH4,Cl)(4)](-)
Inge Lindemann et al.
FARADAY DISCUSSIONS (2011)
Structural studies of lithium zinc borohydride by neutron powder diffraction, Raman and NMR spectroscopy
D. B. Ravnsbaek et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2011)
Tailoring properties of borohydrides for hydrogen storage: A review
Line H. Rude et al.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2011)
van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
A. Bil et al.
PHYSICAL REVIEW B (2011)
First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides
Dilpuneet S. Aidhy et al.
PHYSICAL REVIEW B (2011)
Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
Sandip De et al.
PHYSICAL REVIEW LETTERS (2011)
Novel hydrogen storage materials: A review of lightweight complex hydrides
I. P. Jain et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2010)
Crystal structure prediction using the minima hopping method
Maximilian Amsler et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies
Radovan Cerny et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Formation and Hydrogen Storage Properties of Dual-Cation (Li, Ca) Borohydride
Zhan-Zhao Fang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Structure and Characterization of KSc(BH4)4
Radovan Cerny et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Structural metastability of endohedral silicon fullerenes
Alex Willand et al.
PHYSICAL REVIEW B (2010)
Ab initio thermodynamic and elastic properties of AGaH4 hydrides (A=Li, Na, K, Rb, and Cs)
J. F. Herbst et al.
PHYSICAL REVIEW B (2010)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Density-Functional Perturbation Theory for Quasi-Harmonic Calculations
Stefano Baroni et al.
THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS (2010)
A Series of Mixed-Metal Borohydrides
Dorthe Ravnsbaek et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Eamonn D. Murray et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction
Shantanu Roy et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Structure of large gold clusters obtained by global optimization using the minima hopping method
Kuo Bao et al.
PHYSICAL REVIEW B (2009)
Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling
V. P. Markevich et al.
PHYSICAL REVIEW B (2009)
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Guillermo Roman-Perez et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
Tuning the decomposition temperature in complex hydrides: Synthesis of a mixed alkali metal borohydride
E. Anne Nickels et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Nanocatalyst doping of Zn(BH4)2 for on-board hydrogen storage
Sesha Srinivasan et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2008)
VESTA:: a three-dimensional visualization system for electronic and structural analysis
Koichi Momma et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
LiSc(BH4)4:: A novel salt of Li+ and discrete Sc(BH4)4- complex anions
Hans Hagemann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Density functional theory for hydrogen storage materials: successes and opportunities
L. G. Hector et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
First-principles study of a double-cation alkali metal borohydride LiK(BH4)2
Xiao-Bing Xiao et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures
Atsushi Togo et al.
PHYSICAL REVIEW B (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
T. Thonhauser et al.
PHYSICAL REVIEW B (2007)
Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
L. G. Hector et al.
PHYSICAL REVIEW B (2007)
Metal hydride materials for solid hydrogen storage: A review
Billur Sakintuna et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2007)
Tetrahydroborates as new hydrogen storage materials
Andreas Zuettel et al.
SCRIPTA MATERIALIA (2007)
Questioning the existence of a unique ground-state structure for Si clusters
Waldemar Hellmann et al.
PHYSICAL REVIEW B (2007)
Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage
Sudhakar V. Alapati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Mechanochemical synthesis and thermal decomposition of zinc borohydride
Eun Jeon et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2006)
Electronic structure and energetics of the quaternary hydride Li4BN3H10
J. F. Herbst et al.
APPLIED PHYSICS LETTERS (2006)
Structural stability of alkali boron tetrahydrides ABH4 (A = Li, Na, K, Rb, Cs) from first principle calculation
P Vajeeston et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2005)
Hydrogen Desorption exceeding ten weight percent from the new quaternary hydride Li3BN2H8
FE Pinkerton et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Structural and spectroscopic studies on the alkali borohydrides MBH4 (M = Na, K, Rb, Cs)
G Renaudin et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
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)
Lithium boro-hydride LiBH4
JP Soulié et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2002)
Hydrogen-storage materials for mobile applications
L Schlapbach et al.
NATURE (2001)