Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

(2015) Bao-Tian Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

(2015) S. Appalakondaiah et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New perspectives for Rashba spin–orbit coupling

(2015) A. Manchon et al.   NATURE MATERIALS

Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

(2014) N. Yedukondalu et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts

(2014) Dan C. Sorescu et al.   Journal of Chemical Theory and Computation

Self-consistent relativistic band structure of theCH3NH3PbI3perovskite

(2014) E. Menéndez-Proupin et al.   PHYSICAL REVIEW B

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

(2013) Hong Jiang   JOURNAL OF CHEMICAL PHYSICS

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3

(2013) Yun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure, elastic and dynamical properties of KN3 and RbN3: A van der Waals density functional study

(2013) K. Ramesh Babu et al.   SOLID STATE SCIENCES

Structural, elastic, and vibrational properties of layered titanium dichalcogenides: A van der Waals density functional study

(2012) Hong Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Improved description of soft layered materials with van der Waals density functional theory

(2012) Gabriella Graziano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential

(2012) H Dixit et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd as predicted from first principles

(2012) I. R. Shein et al.   Journal of Superconductivity and Novel Magnetism

Performance of the modified Becke-Johnson potential for semiconductors

(2012) J. A. Camargo-Martínez et al.   PHYSICAL REVIEW B

Phase transition and structure of silver azide at high pressure

(2011) Dongbin Hou et al.   JOURNAL OF APPLIED PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections

(2010) A. C. Landerville et al.   APPLIED PHYSICS LETTERS

Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

(2010) Fuyuki Shimojo et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

(2010) Dan C. Sorescu et al.   Journal of Physical Chemistry C

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

(2010) David J. Singh   PHYSICAL REVIEW B

The elastic constants and related properties of the epsilon polymorph of the energetic material CL-20 determined by Brillouin scattering

(2009) James J. Haycraft   JOURNAL OF CHEMICAL PHYSICS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Mercury fulminate: ONC–Hg–CNO or CNO–Hg–ONC – a DFT study

(2007) Wolfgang Beck et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM