Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

(2016) Khaled E. El-Kelany et al.   Journal of Physical Chemistry C

Piezo-optic and elasto-optic effects in lead molibdate crystals

(2016) B. Mytsyk et al.   OPTICAL MATERIALS

The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features

(2016) Alessandro Erba   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

(2016) Jacopo Baima et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Piezo-optic tensor of crystals from quantum-mechanical calculations

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

(2015) Kh. E. El-Kelany et al.   Journal of Physical Chemistry C

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

(2014) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties fromab initiosimulations

(2014) A. Mahmoud et al.   PHYSICAL REVIEW B

ElaStic: A tool for calculating second-order elastic constants from first principles

(2013) Rostam Golesorkhtabar et al.   COMPUTER PHYSICS COMMUNICATIONS

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

(2013) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

(2013) J. Baima et al.   Journal of Physical Chemistry C

Photoelasticity of crystals from theoretical simulations

(2013) A. Erba et al.   PHYSICAL REVIEW B

Piezoelectricity of SrTiO3: Anab initiodescription

(2013) A. Erba et al.   PHYSICAL REVIEW B

Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the dipolar electric field response of large systems

(2011) Michael Springborg et al.   THEORETICAL CHEMISTRY ACCOUNTS

Termination effects in electric field polarization of periodic quasi-one-dimensional systems

(2010) Michael Springborg et al.   PHYSICAL REVIEW B

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

(2009) W.F. Perger et al.   COMPUTER PHYSICS COMMUNICATIONS

Calculations of single-crystal elastic constants made simple

(2009) R. Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

Analytical stress tensor and pressure calculations with the CRYSTAL code

(2009) K. Doll   MOLECULAR PHYSICS