Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

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

(2015) J. Maul et al.   JOURNAL OF CHEMICAL PHYSICS

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

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

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

Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

(2014) A. Mahmoud 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

Interactions of Organic Solvents at Graphene/α-Al2O3 and Graphene Oxide/α-Al2O3 Interfaces Studied by Sum Frequency Generation

(2014) Jennifer L. Achtyl et al.   Journal of Physical Chemistry C

Theoretical Study of the Adsorption/Dissociation Reactions of Formic Acid on the α-Al2O3(0001) Surface

(2014) Min Ruan et al.   Journal of Physical Chemistry C

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

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

Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides

(2014) Michael F. Peintinger et al.   Journal of Materials Chemistry A

Quantitative Structural Studies Of Corundum and Rocksalt Oxide Surfaces

(2013) D. Phillip Woodruff   CHEMICAL REVIEWS

Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ (x = 0, 0.25, 0.50)

(2013) Andrew M. Ritzmann et al.   CHEMISTRY OF MATERIALS

Atomistic force field for alumina fit to density functional theory

(2013) Joanne Sarsam et al.   JOURNAL OF CHEMICAL PHYSICS

Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate

(2013) Raffaella Demichelis et al.   Journal of Physical Chemistry C

Equation of state ofα-Al2O3

(2013) A. Dewaele 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

Water adsorption effects of nitrate ion coordinated Al2O3 dielectric for high performance metal-oxide thin-film transistor

(2013) Jee Ho Park et al.   Journal of Materials Chemistry C

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

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

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

Ab Initio Density Functional Calculations of Adsorption of Transition Metal Atoms on θ-Al2O3(010) Surface

(2012) Chaitanya K. Narula et al.   Journal of Physical Chemistry C

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

(2011) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

(2011) Raffaella Demichelis et al.   Journal of Physical Chemistry C

Structure and properties of the low-density phase ι-Al2O3from first principles

(2011) Sitaram Aryal et al.   PHYSICAL REVIEW B

Ab initio27Al NMR chemical shifts and quadrupolar parameters for Al2O3phases and their precursors

(2011) Ary R. Ferreira et al.   PHYSICAL REVIEW B

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

(2011) A. Erba et al.   PHYSICAL REVIEW B

Efficient supercell design for surface and interface calculations of hexagonal phases: α-Al2O3 case study

(2010) Darwin P. Sigumonrong et al.   COMPUTATIONAL MATERIALS SCIENCE

Heterogeneous Reactions of Methacrolein and Methyl Vinyl Ketone on α-Al2O3Particles

(2010) Yue Zhao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Relaxations and Interfacial Water Ordering at the Corundum (110) Surface

(2010) Jeffrey G. Catalano   Journal of Physical Chemistry C

P(V)equations of state of solids: Density functional theory calculations and LDA versus GGA scaling

(2010) K. Kunc et al.   PHYSICAL REVIEW B

First-Principles Studies of NOx Chemistry on Agn/α-Al2O3

(2009) Anders Hellman et al.   Journal of Physical Chemistry C

DFT Investigation of Intermediate Steps in the Hydrolysis of α-Al2O3(0001)

(2009) Víctor A. Ranea et al.   Journal of Physical Chemistry C

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar

(2008) K. Umemoto et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA