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Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark. [PDF]
MoleculesMuniz-Miranda F +4 more
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Quantum Measurement for Quantum Chemistry on a Quantum Computer.
Chemical ReviewsQuantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches.
Smik Patel +3 more
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Topological quantum chemistry [PDF]
Nature, 2017 Since the discovery of topological insulators and semimetals, there has been much research into predicting and experimentally discovering distinct classes of these materials, in which the topology of electronic states leads to robust surface states and ...
B. Bradlyn +9 more
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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
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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
exaly +2 more sources
Analogue quantum chemistry simulation [PDF]
Nature, 2019 Accepted version of the paper and minor ...
Javier Argüello-Luengo +2 more
exaly +9 more sources
Ab initio quantum chemistry with neural-network wavefunctions
Nature Reviews Chemistry, 2022Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery.
J. Hermann +7 more
semanticscholar +1 more source
Journal of Computational Chemistry, 2009
AbstractWe present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions. This allows one to screen the profile of potential energy surfaces for the study of reaction mechanisms. For this, we have developed a interface between the user and a virtual laboratory by means of a force‐feedback ...
Konrad H. Marti, Markus Reiher
openaire +2 more sources
AbstractWe present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions. This allows one to screen the profile of potential energy surfaces for the study of reaction mechanisms. For this, we have developed a interface between the user and a virtual laboratory by means of a force‐feedback ...
Konrad H. Marti, Markus Reiher
openaire +2 more sources
Autoregressive neural-network wavefunctions for ab initio quantum chemistry
Nature Machine Intelligence, 2021In recent years, neural-network quantum states have emerged as powerful tools for the study of quantum many-body systems. Electronic structure calculations are one such canonical many-body problem that have attracted sustained research efforts spanning ...
T. Barrett, A. Malyshev, A. Lvovsky
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Electronegativity in Quantum Chemistry
Russian Journal of Organic Chemistry, 2002The possibility is discussed for determination of chemical potential (electronegativity) of an electron-nucleus system in terms of the quantum-mechanical density functional theory (DFT). The principle of complete leveling of chemical potentials of natural orbitals, formulated in the framework of DFT, cannot be regarded now as justified. The calculation
Zueva E. +3 more
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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
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