A Stable Binary BeB2 phase

Binary Compounds of Boron and Beryllium: A Rich Structural Arena with Space for Predictions

(2013) Andreas Hermann et al.   CHEMISTRY-A EUROPEAN JOURNAL

Variable cell nudged elastic band method for studying solid–solid structural phase transitions

(2013) Guang-Rui Qian et al.   COMPUTER PHYSICS COMMUNICATIONS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Making Sense of Boron-Rich Binary Be–B Phases

(2012) Andreas Hermann et al.   INORGANIC CHEMISTRY

Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium

(2012) Fen Luo et al.   JOURNAL OF APPLIED PHYSICS

New Crystal Structures of IrB and IrB2: First-Principles Calculations

(2012) De Yu Wang et al.   Journal of Physical Chemistry C

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Hardness ofT-carbon: Density functional theory calculations

(2011) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

Novel superhard polymorphs of Be3N2 predicted by first-principles

(2010) Yang Xia et al.   COMPUTATIONAL MATERIALS SCIENCE

Quantum Modeling of Hydrogen Retention in Beryllium Bulk and Vacancies

(2010) A. Allouche et al.   Journal of Physical Chemistry C

Multiphase equation of state and elastic moduli of solid beryllium from first principles

(2010) G. Robert et al.   PHYSICAL REVIEW B

Superconducting high-pressure phases of disilane

(2010) X. Jin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hardness of covalent compounds: Roles of metallic component and d valence electrons

(2008) Xiaoju Guo et al.   JOURNAL OF APPLIED PHYSICS