The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

The random phase approximation applied to ice

(2014) M. Macher et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

The role of van der Waals forces in water adsorption on metals

(2013) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Contact versus Solvent-Shared Ion Pairs in Saturated NiCl2 Aqueous Solution: A DFT, CPMD, and EXAFS Investigation

(2013) Fei-Fei Xia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

β-Si3N4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states

(2013) E. Flage–Larsen et al.   PHYSICAL REVIEW B

Ice phases under ambient and high pressure: Insights from density functional theory

(2013) Yuan Fang et al.   PHYSICAL REVIEW B

Defects and defect healing in amorphous Si3N4−xHy: Anab initiodensity functional theory study

(2013) L. E. Hintzsche et al.   PHYSICAL REVIEW B

The phase diagram of ice Ih, II, and III: A quasi-harmonic study

(2012) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory study of the structural and electronic properties of amorphous silicon nitrides: Si3N4−x:H

(2012) L. E. Hintzsche et al.   PHYSICAL REVIEW B

Optical and electronic properties of Si3N4andα-SiO2

(2012) G. Kresse et al.   PHYSICAL REVIEW B

Structural and magnetic properties of NiCxand NiNx(x=0to13) solid solutions from first-principles calculations

(2012) C. M. Fang et al.   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Ice structures, patterns, and processes: A view across the icefields

(2012) Thorsten Bartels-Rausch et al.   REVIEWS OF MODERN PHYSICS

Physics and chemistry of water and ice

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of carbon and nitrogen in Fe2C and Fe2N from first-principles calculations

(2011) C. M. Fang et al.   PHYSICAL REVIEW B

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Blueshifting the Onset of Optical UV Absorption for Water under Pressure

(2011) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS

High pressure ices

(2011) A. Hermann et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the recombination of hydronium and hydroxide ions in water

(2011) A. Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Recent Developments in the Methods and Applications of the Bond Valence Model

(2009) Ian David Brown   CHEMICAL REVIEWS

Role of Water in Silica Oligomerization

(2009) Thuat T. Trinh et al.   Journal of Physical Chemistry C

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

(2008) D. Nordlund et al.   CHEMICAL PHYSICS LETTERS

Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spectra of Liquid Water Using Nonperiodic Boundary Conditions: The Role of Self-Interaction and Long-Range Effects

(2008) Giuseppe Brancato et al.   PHYSICAL REVIEW LETTERS

Ubiquity of Biological Ice Nucleators in Snowfall

(2008) B. C. Christner et al.   SCIENCE