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Theoretical Evaluation of Complex Dielectric Constant for Gamma Relaxation of Poly(methyl methacrylate), A Study of Quantum Chemistry and Linear Response Theory. [PDF]
ACS OmegaOkude S, Shen J, Nakamura S.
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Potential new cancer biomarkers revealed by quantum chemistry associated with bioinformatics in the study of selectin polymorphisms. [PDF]
HeliyonRabi LT +6 more
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Redrawing the atomic nucleus into a crystalline structure made of hexagonal proton-neutron relationships where the elegance, the structural simplicity of that crystalline structure of the atomic nucleus, gave new and promising insights into its inner workings.
Amita Dua, Chayannika Singh
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Amita Dua, Chayannika Singh
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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
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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
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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
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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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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.
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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
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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
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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.
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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