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Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett,Monika Musiał +1 more
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In this article, the essential aspects of coupled-cluster theory are explained and illustrated with informative numerical results, showing that the theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules.Abstract:
Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed for problems in physics, it has seen its greatest development in chemistry, enabling an extensive range of applications to molecular structure, excited states, properties, and all kinds of spectroscopy. In this review, the essential aspects of the theory are explained and illustrated with informative numerical results.read more
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Computational Approaches to the Chemical Conversion of Carbon Dioxide
TL;DR: A comprehensive survey of recent advances on mechanism determination by DFT calculations for the catalytic hydrogenation of CO₂ into CO, CH₄, CH ₃OH, and HCOOH, and CO⁂ methanation, as well as the photo- and electrochemical reduction of CO ₂.
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Neural Network Potential Energy Surfaces for Small Molecules and Reactions
Sergei Manzhos,Tucker Carrington +1 more
TL;DR: This work considers NN-based approaches to build PESs in the sums-of-product form important for quantum dynamics, ways to treat symmetry, and issues related to sampling data distributions and the relation between PES errors and errors in observables.
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Accurate First Principles Model Potentials for Intermolecular Interactions
TL;DR: The most recent innovations in the EFP model have been to make the computationally expensive charge transfer term much more efficient and to interface the general EFP dispersion and exchange repulsion interactions with QM methods.
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Accurate Thermochemistry for Transition Metal Oxide Clusters
TL;DR: An efficient strategy for calculating accurate thermodynamic properties of large clusters based on those of the cluster unit and the NCEs is developed, and hybrid functionals were found to generally outperform pure functionals in the calculation of N CEs.
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Global chemical analysis of biology by mass spectrometry
Alexander A. Aksenov,Alexander A. Aksenov,Ricardo Silva,Ricardo Silva,Rob Knight,Norberto Peporine Lopes,Pieter C. Dorrestein +6 more
TL;DR: In a recent review as mentioned in this paper, the authors discuss the informatics and hardware tools available for small-molecule analysis and provide an overview of the tools that could transform how we study the chemistry of biological systems; perhaps in the future this will be as easy as taking a photograph with a smartphone.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.