In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite

Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

(2015) Jin-Chong Tan et al.   CRYSTENGCOMM

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

(2014) A. Erba   JOURNAL OF CHEMICAL PHYSICS

Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation

(2014) Mauro Prencipe et al.   JOURNAL OF RAMAN SPECTROSCOPY

Elasticity of grossular–andradite solid solution: an ab initio investigation

(2014) Valentina Lacivita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

The Structural, Electronic and Elastic Properties, and the Raman Spectra of Orthorhombic CaSnO3through First Principles Calculations

(2013) A. Yangthaisong   CHINESE PHYSICS LETTERS

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

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

The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

(2013) Cédric Carteret 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

Ultra soft pseudo potential investigation of fundamental physical properties of CaXO3 (X=Sn and Hf) distorted perovskites: A reference study to the perfect perovskites

(2013) Djellal Cherrad et al.   PHYSICA B-CONDENSED MATTER

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

Facile Approach to Prepare Porous CaSnO3 Nanotubes via a Single Spinneret Electrospinning Technique as Anodes for Lithium Ion Batteries

(2012) Linlin Li et al.   ACS Applied Materials & Interfaces

Vibrational spectra of CaGa2O4, Ca2GeO4, CaIn2O4 and CaSnO3 prepared by electrospinning

(2012) H. L. Zheng et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Synthesis, characterization of core–shell carbon-coated CaSnO3 nanotubes and their performance as anode of lithium ion battery

(2012) Xiaoyan Hu et al.   APPLIED SURFACE SCIENCE

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

(2012) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate dynamical structure factors fromab initiolattice dynamics: The case of crystalline silicon

(2012) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural and Electronic Properties of Lithiated SnO2. A Periodic DFT Study

(2012) Fabrício R. Sensato et al.   Journal of Physical Chemistry C

Influence of the network modifier on the characteristics of MSnO3 (M=Sr and Ca) thin films synthesized by chemical solution deposition

(2012) M.C.F. Alves et al.   JOURNAL OF SOLID STATE CHEMISTRY

Enhancement of green long lasting phosphorescence in CaSnO3:Tb3+ by addition of alkali ions

(2012) Zuoqiu Liang et al.   PHYSICA B-CONDENSED MATTER

Phonon behavior of CaSnO3 perovskite under pressure

(2011) Jennifer Kung et al.   JOURNAL OF CHEMICAL PHYSICS

Raman spectroscopy of CaSnO3at high temperature: a highly quasi-harmonic perovskite

(2011) S A T Redfern et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Synthesis of Pr3+ doped or Tb3+–Mg codoped CaSnO3 perovskite phosphor by the polymerized complex method

(2011) Taisuke Nakamura et al.   JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY

Original electrochemical mechanisms of CaSnO3 and CaSnSiO5 as anode materials for Li-ion batteries

(2011) M. Mouyane et al.   JOURNAL OF SOLID STATE CHEMISTRY

Megawite, CaSnO3: a new perovskite-group mineral from skarns of the Upper Chegem caldera, Kabardino-Balkaria, Northern Caucasus, Russia

(2011) E. V. Galuskin et al.   MINERALOGICAL MAGAZINE

Bright white upconversion luminescence from Er3+–Tm3+–Yb3+ doped CaSnO3 powders

(2011) X.L. Pang et al.   OPTICAL MATERIALS

Thermo-chemical and thermo-physical properties of the high-pressure phase anhydrous B (Mg14Si5O24): An ab-initio all-electron investigation

(2010) G. Ottonello et al.   AMERICAN MINERALOGIST

Novel porous CaSnO3:Eu3+ and Ca2SnO4:Eu3+ phosphors by co-precipitation synthesis and postannealing approach: A general route to alkaline-earth stannates

(2010) Xiang Ying Chen et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Structural distortion of CaSnO3 perovskite under pressure and the quenchable post-perovskite phase as a low-pressure analogue to MgSiO3

(2010) Shigehiko Tateno et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

Hydrothermal Synthesis and Luminescent Properties of Uniform CaSnO[sub 3]:Eu[sup 3+] Microcrystals with Controlled Morphology

(2009) Zuoling Fu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Structural investigations of (Ca,Sr)ZrO3 and Ca(Sn,Zr)O3 perovskite compounds

(2009) Martine Tarrida et al.   PHYSICS AND CHEMISTRY OF MINERALS

Fabrication of Tb–Mg codoped CaSnO3 perovskite thin films and electroluminescence devices

(2009) Kazushige Ueda et al.   THIN SOLID FILMS

Searching for post-perovskite transition in CaSnO3 at high pressure: an ultrasonic velocity study to 18 GPa

(2008) Benjamin Schneider et al.   HIGH PRESSURE RESEARCH

Influence of the modifier on the short and long range disorder of stannate perovskites

(2008) Mary C.F. Alves et al.   JOURNAL OF ALLOYS AND COMPOUNDS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis and gas-sensing properties of CaSnO3 microcubes

(2007) Hua Cheng et al.   SOLID STATE SCIENCES