Results 41 to 50 of about 2,575,718 (291)

Quantum Chemistry Calculations for Metabolomics

Chemical Reviews, 2021
A primary goal of metabolomics studies is to fully characterize the small-molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small ...
R. Borges, S. Colby, S. Das, A. Edison, O. Fiehn, T. Kind, Jesi Lee, Amy T. Merrill, K. Merz, T. Metz, Jamie R. Nuñez, D. Tantillo, Lee‐Ping Wang, Shunyang Wang, R. Renslow   +14 more
semanticscholar   +1 more source

2MOLCAS as a development platform for quantum chemistry software

, 2004
This work presents the quantum chemistry package MOLCAS, with emphasis on its usefulness as a platform for developing new quantum chemical codes, and the reader is assumed to be familiar with such a process.
Serrano-Andres, Luis, Lindh, Roland,, Lund University., Widmark, Per-Olof,, Veryazov, Valera,, Roos, Björn,   +5 more
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Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers

, 2023
The variational quantum eigensolver (VQE) is a widely employed method to solve electronic structure problems on the current noisy intermediate-scale quantum (NISQ) devices.
Sharma S. R. K. C., Yamijala, Nirmal, M. R., Sumit, Kumar, Kalpak, Ghosh   +3 more
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Sustainable Packaging of Quantum Chemistry Software with the Nix Package Manager

, 2021
The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break software ...
Markus Kowalewski, Kowalewski, Markus,, Kowalewski, Markus, Seeber, Phillip, Phillip Seeber   +4 more
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∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

, 2023
Due to the limitation of solvent models, quantum chemistry calculated solution-phase molecular properties often deviates from experimental measurements. Recently, ∆-machine learning (∆-ML) was shown to be a promising approach to correcting errors in the ...
Pinyuan, Li, Fang, Liu, Xu, Chen, Eugen, Hruska   +3 more
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The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

, 2011
Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P, de Castro, Pablo, Estrada J, Hanwell Marcus D, Estrada Jorge, Estrada, Jorge, Hanwell MD, Thomas Jens, Thomas, Jens, Thomas JMH, Adams, Sam, Jens Thomas, de Castro P, Sherwood, Paul, Murray-Rust, Peter, Echenique Pablo, Sam Adams, Sherwood P, Marcus D Hanwell, Pablo de Castro, de Castro Pablo, Pablo Echenique, Jorge Estrada, Murray-Rust P, Toe, Townsend, Joe Townsend, Sherwood Paul, Peter Murray-Rust, Adams S, Adams Sam, Paul Sherwood, Echenique, Pablo, Murray-Rust Peter, Townsend J, Townsend Joe, Townsend, Joe A, Hanwell, Marcus D   +36 more
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ChemVox: Voice-Controlled Quantum Chemistry

, 2020
Over the last decade, artificial intelligence has been propelled forward by advances in machine learning algorithms and computational hardware, opening up myriad new avenues for scientific research. Nevertheless, virtual assistants and voice control have
Umberto, Raucci, Stefan, Seritan, Hayley, Weir, alessio, Valentini, Todd J., Martínez, Elisa, Pieri   +5 more
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AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules

, 2022
The availability of large, high-quality data sets is crucial for artificial intelligence design and discovery in chemistry. Despite the essential roles of solvents in chemistry, the rapid computational data set generation of solution-phase molecular ...
Fang, Liu, Xiao, Huang, Eugen, Hruska, Ariel, Gale   +3 more
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On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

, 2022
Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accuracy” (
Shiwei, Zhang, James, Shee, John, Weber, David, Reichman, Richard, Friesner   +4 more
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Is Quantum Chemistry a Degenerating Research Programme? [PDF]

, 2007
This note is intended to address one particular issue in the relative status of Quantum Chemistry in comparison to both Chemistry and Physics. It has been suggested, in the context of the question of the reduction relations between Chemistry and Physics ...
Hettema, Hinne
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