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

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

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

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

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

Polarization-Controlled Raman Microscopy and Nanoscopy

(2012) Yuika Saito et al.   Journal of Physical Chemistry Letters

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

(2011) Loredana Valenzano et al.   CHEMISTRY OF MATERIALS

Prediction of Raman spectra with ultrasoft pseudopotentials

(2011) Kazutoshi Miwa   PHYSICAL REVIEW B

Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials

(2010) Scott T. Meek et al.   ADVANCED MATERIALS

Theoretical determination of the Raman spectra of single-crystal forsterite (Mg2SiO4)

(2010) D. A. McKeown et al.   AMERICAN MINERALOGIST

Functionalization of UiO-66 Metal−Organic Framework and Highly Cross-Linked Polystyrene with Cr(CO)3: In Situ Formation, Stability, and Photoreactivity

(2010) Sachin Chavan et al.   CHEMISTRY OF MATERIALS

Synthesis and Stability of Tagged UiO-66 Zr-MOFs

(2010) Mathivathani Kandiah et al.   CHEMISTRY OF MATERIALS

Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

(2009) Razvan Caracas et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

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

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability

(2008) Jasmina Hafizovic Cavka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

(2008) Carlos A. Jiménez-Hoyos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS