Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
[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 …
Atomistic modeling of electrocatalysis: Are we there yet?
Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
Molecular structure and modeling of water–air and ice–air interfaces monitored by sum-frequency generation
From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …
on Earth. Molecular-level structure and dynamics at these interfaces are key for …
Raman spectrum and polarizability of liquid water from deep neural networks
We introduce a scheme based on machine learning and deep neural networks to model the
environmental dependence of the electronic polarizability in insulating materials. Application …
environmental dependence of the electronic polarizability in insulating materials. Application …
Theoretical insights into the surface physics and chemistry of redox-active oxides
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …
characterization of molecules and materials. Spectroscopic signatures retrieved in …
[HTML][HTML] Perspective: Multireference coupled cluster theories of dynamical electron correlation
FA Evangelista - The Journal of Chemical Physics, 2018 - pubs.aip.org
Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …
electron correlation effects continues to remain a fundamental theoretical challenge. This …
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …
for the computational study of enzymatic reaction mechanisms, by separating the problem …