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Computational Materials Science, ISSN 0927-0256, 10/2016, Volume 123, pp. 44 - 51
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 06/2018, Volume 9, Issue 11, pp. 3068 - 3073
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2014, Volume 4, Issue 1, pp. 15 - 25
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2005, Volume 94, Issue 23, p. 235701
First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections... 
AUGMENTED-WAVE METHOD | PRESSURES | TEMPERATURE | PHYSICS, MULTIDISCIPLINARY | SOLIDS | 1ST-ORDER PHASE-TRANSITIONS | ENERGY CALCULATIONS | GENERALIZED GRADIENT APPROXIMATION | INITIO MOLECULAR-DYNAMICS | LOWER MANTLE | Physics - Materials Science
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 2015, Volume 6, Issue 15, pp. 2902 - 2908
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 12, p. 124501
First-principles molecular dynamics (FPMD) simulations based on density functional theory are becoming increasingly popular for the description of liquids. In... 
NORM-CONSERVING PSEUDOPOTENTIALS | ELECTRON-GAS | MODELS | SPC | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | POTENTIAL FUNCTIONS | DENSITY-FUNCTIONAL THEORY | 1ST PRINCIPLES | PREDICTION
Journal Article
Journal of Materials Chemistry C, ISSN 2050-7534, 2017, Volume 5, Issue 34, pp. 8734 - 8741
Based on first-principles calculations, we investigate a novel class of 2D materials - MX2 metal dihalides (X = Cl, Br, I). Our results show that single-layer... 
ELECTRONIC-STRUCTURES | PHYSICS, APPLIED | INTRINSIC FERROMAGNETISM | 1ST-PRINCIPLES | SPIN HALL INSULATORS | PHASE-TRANSITIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTAL | METALLICITY | MONOLAYER | ATOMICALLY THIN MOS2 | 2D MATERIALS
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2014, Volume 118, Issue 17, pp. 8944 - 8951
We investigated the atomic structure and infrared spectra of the alumina(0001)/water interface, using first-principles molecular dynamics simulations based on... 
ALUMINA SURFACES | MATERIALS SCIENCE, MULTIDISCIPLINARY | FREQUENCY VIBRATIONAL SPECTROSCOPY | 1ST PRINCIPLES SIMULATIONS | ALPHA-AL2O3 0001 | LIQUID WATER | CHEMISTRY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LEVEL | DENSITY-FUNCTIONAL THEORY | ACCURACY
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 08/2015, Volume 119, Issue 34, pp. 11215 - 11228
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 32, pp. 4685 - 4687
Water structure, measured by the height of the first peak in oxygen-oxygen radial distributions, is converged with respect to plane-wave basis energy cutoffs... 
APPROXIMATION | 1ST PRINCIPLES SIMULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | ACCURACY
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 07/2015, Volume 119, Issue 27, pp. 8561 - 8572
The dynamics of hydrogen bonds and vibrational spectral diffusion of water in the hydration shell of an iodide ion and in bulk have been investigated for... 
AMBIENT CONDITIONS | HEAVY-WATER | ULTRAFAST INFRARED-SPECTROSCOPY | ORIENTATIONAL RELAXATION | LIQUID WATER | CHEMISTRY, PHYSICAL | 1ST PRINCIPLES SIMULATION | AQUEOUS-ELECTROLYTE SOLUTIONS | DENSITY-FUNCTIONAL THEORY | ENERGY REDISTRIBUTION | INITIO MOLECULAR-DYNAMICS
Journal Article