Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Combination of Inelastic Neutron Scattering Experiments and ab Initio Quantum Calculations for the Study of the Hydration Properties of Oriented Saponites

(2017) M. Jiménez-Ruiz et al.   Journal of Physical Chemistry C

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites

(2017) Florence T. Ling et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Geochemical Insight from Nonlinear Optical Studies of Mineral–Water Interfaces

(2016) Paul A. Covert et al.   Annual Review of Physical Chemistry

Bioaerosols in the Earth system: Climate, health, and ecosystem interactions

(2016) Janine Fröhlich-Nowoisky et al.   ATMOSPHERIC RESEARCH

Structural and Spectroscopic Characterization Of Montmorillonite Intercalated with N-Butylammonium Cations (N = 1–4) – Modeling and Experimental Study

(2016) Eva Scholtzová et al.   CLAYS AND CLAY MINERALS

Competitive Adsorption of Acetic Acid and Water on Kaolinite

(2016) Valerie J. Alstadt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(vi) species in the aqueous environment

(2016) Sangkha Borah et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Substantial contribution of northern high-latitude sources to mineral dust in the Arctic

(2016) C. D. Groot Zwaaftink et al.   JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra

(2015) Christopher M. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Frontiers of stable isotope geoscience

(2014) John M. Eiler et al.   CHEMICAL GEOLOGY

Characterizing the annual cycle of African dust transport to the Caribbean Basin and South America and its impact on the environment and air quality

(2014) Joseph M. Prospero et al.   GLOBAL BIOGEOCHEMICAL CYCLES

Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small Basis Sets

(2013) Ruth L. Jacobsen et al.   Journal of Chemical Theory and Computation

Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ

(2013) Christopher M. Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical and experimental study of montmorillonite intercalated with tetramethylammonium cation

(2013) Eva Scholtzová et al.   VIBRATIONAL SPECTROSCOPY

The role of airborne mineral dusts in human disease

(2013) Suzette A. Morman et al.   Aeolian Research

Vibrational properties of silica species in MgO–SiO2 glasses obtained from ab initio molecular dynamics

(2012) Georg Spiekermann et al.   CHEMICAL GEOLOGY

Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7, and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics

(2012) Georg Spiekermann et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics

(2012) Georg Spiekermann et al.   JOURNAL OF CHEMICAL PHYSICS

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

(2012) James D. Kubicki et al.   LANGMUIR

Hydrogen Bonds and Vibrations of Water on (110) Rutile

(2009) Nitin Kumar et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Dehydroxylation mechanisms in Al3+/Fe3+ dioctahedral phyllosilicates by quantum mechanical methods with cluster models

(2008) Esther Molina-Montes et al.   GEOCHIMICA ET COSMOCHIMICA ACTA