First-principles predicted low-energy structures of NaSc(BH4)4

Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures

(2013) Tran Doan Huan et al.   PHYSICAL REVIEW B

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Low-Energy Polymeric Phases of Alanates

(2013) Tran Doan Huan et al.   PHYSICAL REVIEW LETTERS

Crystal structures and thermodynamic investigations of NaSc(BH4)4from first-principles calculations

(2012) Ki Chul Kim   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Validation of the reaction thermodynamics associated with NaSc(BH4)4 from first-principles calculations: Detecting metastable paths and identifying the minimum free energy path

(2012) Ki Chul Kim   JOURNAL OF CHEMICAL PHYSICS

Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity

(2012) Pascal Schouwink et al.   Journal of Physical Chemistry C

Low-energy structures of zinc borohydride Zn(BH4)2

(2012) Tran Doan Huan et al.   PHYSICAL REVIEW B

Novel Structural Motifs in Low Energy Phases ofLiAlH4

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

High-Pressure Structures of Disilane and Their Superconducting Properties

(2012) José A. Flores-Livas et al.   PHYSICAL REVIEW LETTERS

Crystal Structure of Cold Compressed Graphite

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

Probing Lewis acidity of Y(BH4)3via its reactions with MBH4 (M = Li, Na, K, NMe4)

(2011) Tomasz Jaroń et al.   DALTON TRANSACTIONS

Novel sodium aluminium borohydride containing the complex anion [Al(BH4,Cl)4]−

(2011) Inge Lindemann et al.   FARADAY DISCUSSIONS

First principles investigation of scandium-based borohydride NaSc(BH4)4

(2011) L.W. Huang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

van der Waals interactions in the ground state of Mg(BH4)2from density functional theory

(2011) A. Bil et al.   PHYSICAL REVIEW B

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

Structural studies of lithium zinc borohydride by neutron powder diffraction, Raman and NMR spectroscopy

(2010) D.B. Ravnsbæk et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

AZn2(BH4)5 (A = Li, Na) and NaZn(BH4)3: Structural Studies

(2010) Radovan Černý et al.   Journal of Physical Chemistry C

Formation and Hydrogen Storage Properties of Dual-Cation (Li, Ca) Borohydride

(2010) Zhan-Zhao Fang et al.   Journal of Physical Chemistry C

Structure and Characterization of KSc(BH4)4

(2010) Radovan Černý et al.   Journal of Physical Chemistry C

Structural metastability of endohedral silicon fullerenes

(2010) Alex Willand et al.   PHYSICAL REVIEW B

Ab initiothermodynamic and elastic properties ofAGaH4hydrides (A=Li, Na, K, Rb, and Cs)

(2010) J. F. Herbst et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

A Series of Mixed-Metal Borohydrides

(2009) Dorthe Ravnsbaek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insight into Mg(BH4)2with Synchrotron X-ray Diffraction: Structure Revision, Crystal Chemistry, and Anomalous Thermal Expansion

(2009) Yaroslav Filinchuk et al.   CHEMISTRY OF MATERIALS

A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

(2009) Shantanu Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

NaSc(BH4)4: A Novel Scandium-Based Borohydride

(2009) Radovan Černý et al.   Journal of Physical Chemistry C

Structure of large gold clusters obtained by global optimization using the minima hopping method

(2009) Kuo Bao et al.   PHYSICAL REVIEW B

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Tuning the Decomposition Temperature in Complex Hydrides: Synthesis of a Mixed Alkali Metal Borohydride

(2008) E. Anne Nickels et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

LiSc(BH4)4: A Novel Salt of Li+and Discrete Sc(BH4)4−Complex Anions

(2008) Hans Hagemann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Study of Experimental and Hypothetical Mg(BH4)2 Crystal Structures

(2008) Bing Dai et al.   Journal of Physical Chemistry C

Structural stability and decomposition of Mg(BH4)2isomorphs—anab initiofree energy study

(2008) J Voss et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride

(2008) V. Ozolins et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS