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 …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Design of electrocatalysts for oxygen-and hydrogen-involving energy conversion reactions
A fundamental change has been achieved in understanding surface electrochemistry due to
the profound knowledge of the nature of electrocatalytic processes accumulated over the …
the profound knowledge of the nature of electrocatalytic processes accumulated over the …
[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Rhodium nanocrystals on porous graphdiyne for electrocatalytic hydrogen evolution from saline water
The realization of the efficient hydrogen conversion with large current densities at low
overpotentials represents the development trend of this field. Here we report the atomic …
overpotentials represents the development trend of this field. Here we report the atomic …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
[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 …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
Quantum algorithms for quantum chemistry and quantum materials science
As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …
a technology that has captured the imagination of the scientific world. While for many years …