Defects in crystalline PVDF: a density functional theory-density functional tight binding study

Orbital order switching in molecular calculations using GGA functionals: Qualitative errors in materials modeling for electrochemical power sources and how to fix them

(2016) Mahasin Alam Sk et al.   CHEMICAL PHYSICS LETTERS

Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations

(2016) Fleur Legrain et al.   AIP Advances

Defects in alpha and gamma crystalline nylon6: A computational study

(2015) Saeid Arabnejad et al.   AIP Advances

Organic Dicarboxylate Negative Electrode Materials with Remarkably Small Strain for High-Voltage Bipolar Batteries

(2014) Nobuhiro Ogihara et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Shear-induced conformation change in α-crystalline nylon6

(2014) Saeid Arabnejad et al.   APPLIED PHYSICS LETTERS

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Solid-state calculations of poly(vinylidene fluoride) using the hybrid DFT method: spontaneous polarization of polymorphs

(2014) Akira Itoh et al.   POLYMER JOURNAL

A constitutive description of the rate-sensitive response of semi-crystalline polymers

(2013) H. Pouriayevali et al.   INTERNATIONAL JOURNAL OF IMPACT ENGINEERING

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs

(2012) Claudio Quarti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Electroactive Polymer Actuators and Sensors

(2011) Yoseph Bar-Cohen et al.   MRS BULLETIN

Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

(2010) Filipe Teixeira et al.   JOURNAL OF CHEMICAL PHYSICS

Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies

(2010) Russell D. Johnson et al.   Journal of Chemical Theory and Computation

γ→β Phase transformation induced in poly(vinylidene fluoride) by stretching

(2008) R. Imamura et al.   JOURNAL OF APPLIED POLYMER SCIENCE