Pauling's third rule beyond the bulk: chemical bonding at quartz-type GeO2 surfaces

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

(2013) Albert Rimola et al.   CHEMICAL REVIEWS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT Studies of Pristine Hexagonal Ge1Sb2Te4(0001), Ge2Sb2Te5(0001), and Ge1Sb4Te7(0001) Surfaces

(2013) Volker L. Deringer et al.   Journal of Physical Chemistry C

Ab Initio Modeling of α-GeTe(111) Surfaces

(2012) Volker L. Deringer et al.   Journal of Physical Chemistry C

Prediction of (TiO2)x(Cu2O)yalloys for efficient photoelectrochemical water splitting

(2012) Heng-Rui Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface

(2011) A. V. Bandura et al.   Journal of Physical Chemistry C

Investigating the Quartz (101̅0)/Water Interface using Classical and Ab Initio Molecular Dynamics

(2011) A. A. Skelton et al.   LANGMUIR

First-principles prediction of post-pyrite phase transitions in germanium dioxide

(2011) Haruhiko Dekura et al.   PHYSICAL REVIEW B

Quantum mechanical calculations of the vibrational spectra of quartz- and rutile-type GeO2

(2011) Reinhard Kaindl et al.   PHYSICS AND CHEMISTRY OF MINERALS

A chemical approach to understanding oxide surfaces

(2011) James A. Enterkin et al.   SURFACE SCIENCE

Energetics of Polar and Nonpolar Facets of PbSe Nanocrystals from Theory and Experiment

(2010) Changming Fang et al.   ACS Nano

First-principles study of structural, elastic, electronic and optical properties of rutile GeO2 and α-quartz GeO2

(2010) Qi-Jun Liu et al.   SOLID STATE SCIENCES

Low-Temperature Chemical Synthesis and Microstructure Analysis of GeO2Crystals with α-Quartz Structure

(2009) Victor V. Atuchin et al.   CRYSTAL GROWTH & DESIGN

H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study

(2009) Federico Musso et al.   Journal of Physical Chemistry C

Combination of (100), (110) and (111) facets in MgO crystals shapes from dry to wet environment

(2009) P. Geysermans et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finding stable α-quartz (0001) surface structures via simulations

(2008) Yun-Wen Chen et al.   APPLIED PHYSICS LETTERS