Gaussian process regression for materials and molecules
We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …
methods in computational materials science and chemistry. The focus of the present review …
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 …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
[HTML][HTML] Perspective: How good is DFT for water?
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 …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
The structural origin of anomalous properties of liquid water
Water is unique in its number of unusual, often called anomalous, properties. When hot it is
a normal simple liquid; however, close to ambient temperatures properties, such as the …
a normal simple liquid; however, close to ambient temperatures properties, such as the …
Semiempirical quantum mechanical methods for noncovalent interactions for chemical and biochemical applications
Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …
theory by applying systematic approximations, leading to efficient computational schemes …
Modeling molecular interactions in water: From pairwise to many-body potential energy functions
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …
number of molecular models have been proposed since then to elucidate the unique …
Development of a “first principles” water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer
to bulk phases is developed entirely from “first principles” by building upon the many-body …
to bulk phases is developed entirely from “first principles” by building upon the many-body …
Development of a “first-principles” water potential with flexible monomers. III. Liquid phase properties
The MB-pol full-dimensional water potential introduced in the first two papers of this series
[J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is …
[J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is …