Results 271 to 280 of about 2,867,791 (321)
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Choice Reviews Online, 1993
Abstract By the beginning of the twentieth century most scientists were satisfied that their basic problems were solved, all that remained being to fill in a few details. The principles of mechanics had been well worked out, heat was understood to be a mode of motion, and light to have wave properties.
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Abstract By the beginning of the twentieth century most scientists were satisfied that their basic problems were solved, all that remained being to fill in a few details. The principles of mechanics had been well worked out, heat was understood to be a mode of motion, and light to have wave properties.
+4 more sources
El Agente: An Autonomous Agent for Quantum Chemistry
MatterComputational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts.
Yunheng Zou +15 more
semanticscholar +1 more source
Quantum Chemistry in the Age of Machine Learning.
Journal of Physical Chemistry Letters, 2020As quantum chemistry (QC) community embraces machine learning (ML), the surging number of new methods and applications based on combination of QC and ML is emerging. In this Perspective a view on the current state of affairs in this new exciting research
Pavlo O. Dral
semanticscholar +1 more source
Chemical Reviews, 2020
In multicomponent quantum chemistry, more than one type of particle is treated quantum mechanically with either density functional theory or wave function based methods. In particular, the nuclear-electronic orbital (NEO) approach treats specified nuclei,
Fabijan Pavošević +2 more
semanticscholar +1 more source
In multicomponent quantum chemistry, more than one type of particle is treated quantum mechanically with either density functional theory or wave function based methods. In particular, the nuclear-electronic orbital (NEO) approach treats specified nuclei,
Fabijan Pavošević +2 more
semanticscholar +1 more source
Chemistry beyond the scale of exact diagonalization on a quantum-centric supercomputer.
Science AdvancesA universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark.
Javier Robledo-Moreno +16 more
semanticscholar +1 more source
2018
This chapter discusses quantum chemistry. Pretty much all of computational chemistry relies on quantum mechanics in the sense that molecular systems follow the laws of quantum mechanics. But ‘quantum chemistry‘ has a more specific meaning: it is the study of chemistry through the use of approximate solutions to the electronic Schrödinger equation.
openaire +1 more source
This chapter discusses quantum chemistry. Pretty much all of computational chemistry relies on quantum mechanics in the sense that molecular systems follow the laws of quantum mechanics. But ‘quantum chemistry‘ has a more specific meaning: it is the study of chemistry through the use of approximate solutions to the electronic Schrödinger equation.
openaire +1 more source
Molecular imaging in oncology: Current impact and future directions
Ca-A Cancer Journal for Clinicians, 2022Steven P Rowe, Martin G Pomper
exaly
Quantum guidelines for solid-state spin defects
Nature Reviews Materials, 2021Gary Wolfowicz +2 more
exaly