Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
cp2k: atomistic simulations of condensed matter systems
J Hutter, M Iannuzzi, F Schiffmann… - Wiley Interdisciplinary …, 2014 - Wiley Online Library
cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …
[HTML][HTML] Perspective: How good is DFT for water?
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Ab initio theory and modeling of water
Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
J VandeVondele, J Hutter - The Journal of chemical physics, 2007 - pubs.aip.org
We present a library of Gaussian basis sets that has been specifically optimized to perform
accurate molecular calculations based on density functional theory. It targets a wide range of …
accurate molecular calculations based on density functional theory. It targets a wide range of …
Auxiliary density matrix methods for Hartree− Fock exchange calculations
M Guidon, J Hutter… - Journal of chemical theory …, 2010 - ACS Publications
The calculation of Hartree− Fock exchange (HFX) is computationally demanding for large
systems described with high-quality basis sets. In this work, we show that excellent …
systems described with high-quality basis sets. In this work, we show that excellent …
[HTML][HTML] The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der …
IC Lin, AP Seitsonen, I Tavernelli… - Journal of chemical …, 2012 - ACS Publications
We investigate the accuracy provided by different treatments of the exchange and
correlation effects, in particular the London dispersion forces, on the properties of liquid …
correlation effects, in particular the London dispersion forces, on the properties of liquid …
Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing
RJ Sadus - 2023 - books.google.com
Molecular simulation allows researchers unique insight into the structures and interactions
at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel …
at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel …
Isobaric− isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
J Schmidt, J VandeVondele, IFW Kuo… - The Journal of …, 2009 - ACS Publications
We present herein a comprehensive density functional theory study toward assessing the
accuracy of two popular gradient-corrected exchange correlation functionals on the structure …
accuracy of two popular gradient-corrected exchange correlation functionals on the structure …