[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
Integration of energy storage system and renewable energy sources based on artificial intelligence: An overview
AN Abdalla, MS Nazir, H Tao, S Cao, R Ji… - Journal of Energy …, 2021 - Elsevier
Energy storage technology plays a role in improving new energy consumption capacities,
ensuring the stable and economic operation of power systems, and promoting the …
ensuring the stable and economic operation of power systems, and promoting the …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum
computers to efficiently compute expectation values with a classical optimization routine in …
computers to efficiently compute expectation values with a classical optimization routine in …
Quantum autoencoders for efficient compression of quantum data
Classical autoencoders are neural networks that can learn efficient low-dimensional
representations of data in higher-dimensional space. The task of an autoencoder is, given …
representations of data in higher-dimensional space. The task of an autoencoder is, given …
Connections between the accuracy of rotational constants and equilibrium molecular structures
C Puzzarini, JF Stanton - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
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 …
From theoretical reaction dynamics to chemical modeling of combustion
SJ Klippenstein - Proceedings of the Combustion Institute, 2017 - Elsevier
The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies and …
through thousands of reactions. Recent advances in theoretical methodologies and …
Measurements as a roadblock to near-term practical quantum advantage in chemistry: Resource analysis
JF Gonthier, MD Radin, C Buda, EJ Doskocil… - Physical Review …, 2022 - APS
Recent advances in quantum computing devices have brought attention to hybrid quantum-
classical algorithms like the variational quantum eigensolver (VQE) as a potential route to …
classical algorithms like the variational quantum eigensolver (VQE) as a potential route to …
Atomic convolutional networks for predicting protein-ligand binding affinity
Empirical scoring functions based on either molecular force fields or cheminformatics
descriptors are widely used, in conjunction with molecular docking, during the early stages …
descriptors are widely used, in conjunction with molecular docking, during the early stages …