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57 results

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Page 1
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
Grimme S, Antony J, Ehrlich S, Krieg H. Grimme S, et al. J Chem Phys. 2010 Apr 21;132(15):154104. doi: 10.1063/1.3382344. J Chem Phys. 2010. PMID: 20423165
System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional coordination numbers (CN). They are used to interpolate between dispersion coefficients of atoms in different chemical envir …
System (geometry) dependent information is used for the first time in a DFT-D type approach by employing the new concept of fractional …
Optical-Clock-Based Time Scale.
Yao J, Sherman JA, Fortier T, Leopardi H, Parker T, McGrew W, Zhang X, Nicolodi D, Fasano R, Schäffer S, Beloy K, Savory J, Romisch S, Oates C, Diddams S, Ludlow A, Levine J. Yao J, et al. Phys Rev Appl. 2019;12(4):https://doi.org/10.1103/physrevapplied.12.044069. Phys Rev Appl. 2019. PMID: 33102625 Free PMC article.
A time scale is a procedure for accurately and continuously marking the passage of time. It is exemplified by Coordinated Universal Time (UTC) and provides the backbone for critical navigation tools such as the Global Positioning System. Present time scales employ microwav …
A time scale is a procedure for accurately and continuously marking the passage of time. It is exemplified by Coordinated Universal T …
Generative Adversarial Networks for Crystal Structure Prediction.
Kim S, Noh J, Gu GH, Aspuru-Guzik A, Jung Y. Kim S, et al. ACS Cent Sci. 2020 Aug 26;6(8):1412-1420. doi: 10.1021/acscentsci.0c00426. Epub 2020 Jul 10. ACS Cent Sci. 2020. PMID: 32875082 Free PMC article.
In this work, we employ a crystal representation that is inversion-free based on unit cell and fractional atomic coordinates and build a generative adversarial network for crystal structures. ...
In this work, we employ a crystal representation that is inversion-free based on unit cell and fractional atomic coordinate …
On an extension of Krivovichev's complexity measures.
Hornfeck W. Hornfeck W. Acta Crystallogr A Found Adv. 2020 Jul 1;76(Pt 4):534-548. doi: 10.1107/S2053273320006634. Epub 2020 Jun 30. Acta Crystallogr A Found Adv. 2020. PMID: 32608368 Free PMC article.
This allows a discrimination to be made between crystal structures which share the same number of atoms in their reduced cells, yet differ in the number of their free parameters with respect to their fractional atomic coordinates. ...
This allows a discrimination to be made between crystal structures which share the same number of atoms in their reduced cells, yet d …
Resolving the gravitational redshift across a millimetre-scale atomic sample.
Bothwell T, Kennedy CJ, Aeppli A, Kedar D, Robinson JM, Oelker E, Staron A, Ye J. Bothwell T, et al. Nature. 2022 Feb;602(7897):420-424. doi: 10.1038/s41586-021-04349-7. Epub 2022 Feb 16. Nature. 2022. PMID: 35173346
Einstein's theory of general relativity states that clocks at different gravitational potentials tick at different rates relative to lab coordinates-an effect known as the gravitational redshift(1). As fundamental probes of space and time, atomic clocks have long se …
Einstein's theory of general relativity states that clocks at different gravitational potentials tick at different rates relative to lab …
Demystifying the Chemical Ordering of Multimetallic Nanoparticles.
Loevlie DJ, Ferreira B, Mpourmpakis G. Loevlie DJ, et al. Acc Chem Res. 2023 Feb 7;56(3):248-257. doi: 10.1021/acs.accounts.2c00646. Epub 2023 Jan 21. Acc Chem Res. 2023. PMID: 36680516 Free PMC article.
Specifically, the BC model is trained in a way to understand how the bimetallic bond strength changes under different coordination environments present on a NP and how the metal composition of every site affects the detailed coordination environment using fractio …
Specifically, the BC model is trained in a way to understand how the bimetallic bond strength changes under different coordination en …
Strategies for the optimization of the structure of crystalline compounds.
Pascale F, D'Arco P, Silvio Gentile F, Dovesi R. Pascale F, et al. J Comput Chem. 2022 Jan 30;43(3):184-196. doi: 10.1002/jcc.26781. Epub 2021 Nov 10. J Comput Chem. 2022. PMID: 34755892
When different proposals exist (or can reasonably be formulated) for the size of the unit cell (in terms of number of atoms) and space group of crystalline compounds, a strategy for exploring with simulation methods the various cases and for investigating their relative st …
When different proposals exist (or can reasonably be formulated) for the size of the unit cell (in terms of number of atoms) and spac …
Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks.
Law JN, Pandey S, Gorai P, St John PC. Law JN, et al. JACS Au. 2022 Dec 31;3(1):113-123. doi: 10.1021/jacsau.2c00540. eCollection 2023 Jan 23. JACS Au. 2022. PMID: 36711088 Free PMC article.
We start by defining an upper bound to the fully relaxed energy obtained via DFT as the energy resulting from a constrained optimization over only cell volume. Because the fractional atomic coordinates for these calculations are known a priori, this upper bou …
We start by defining an upper bound to the fully relaxed energy obtained via DFT as the energy resulting from a constrained optimization ove …
Extension of the D3 dispersion coefficient model.
Caldeweyher E, Bannwarth C, Grimme S. Caldeweyher E, et al. J Chem Phys. 2017 Jul 21;147(3):034112. doi: 10.1063/1.4993215. J Chem Phys. 2017. PMID: 28734285
Both models make use of dynamic polarizabilities obtained from first-principles time-dependent density functional theory calculations for atoms in different chemical environments employing fractional atomic coordination numbers for interpolation. Diffe …
Both models make use of dynamic polarizabilities obtained from first-principles time-dependent density functional theory calculations for …
Synthesis and redetermination of the crystal structure of NbF5.
Möbs M, Kraus F. Möbs M, et al. Acta Crystallogr E Crystallogr Commun. 2023 Nov 30;79(Pt 12):1207-1211. doi: 10.1107/S2056989023010150. eCollection 2023 Dec 1. Acta Crystallogr E Crystallogr Commun. 2023. PMID: 38313135 Free PMC article.
In comparison to the previously reported structure model [Edwards (1964 ). J. Chem. Soc. pp. 3714-3718], the lattice parameters and fractional atom coordinates were determined to much higher precision and individual, anisotropic displacement parameters were refined …
In comparison to the previously reported structure model [Edwards (1964 ). J. Chem. Soc. pp. 3714-3718], the lattice parameters and fract …
57 results