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pro vyhledávání: '"Martin Jan"'
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a relatively
Externí odkaz:
http://arxiv.org/abs/2410.01358
We have investigated the title question for both a subset of the W4-11 total atomization energies benchmark, and for the A24x8 noncovalent interactions benchmark. Overall, counterpoise corrections to post-CCSD(T) contributions are about two orders of
Externí odkaz:
http://arxiv.org/abs/2408.10034
Autor:
Roderick Willem Treskes, M Elske van den Akker-van Marle, Louise van Winden, Nicole van Keulen, Enno Tjeerd van der Velde, Saskia Beeres, Douwe Atsma, Martin Jan Schalij
Publikováno v:
Journal of Medical Internet Research, Vol 24, Iss 4, p e30236 (2022)
BackgroundSmartphone compatible wearables have been released on the consumers market, enabling remote monitoring. Remote monitoring is often named as a tool to reduce the cost of care. ObjectiveThe primary purpose of this paper is to describe a cost
Externí odkaz:
https://doaj.org/article/f9b5a6efc2c14c3d8bfdab938db6f433
Autor:
Mehta, Nisha, Martin, Jan M. L.
This article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n$-$1)d and (n$-$1)sp correlation. The incorporation of inner-shell (n$-$1)d correlati
Externí odkaz:
http://arxiv.org/abs/2405.05338
Publikováno v:
J. Phys. Chem. A 128, 7462-7470 (2024)
Basis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like systems, or from fitting extrapolation parameters to reference energetics
Externí odkaz:
http://arxiv.org/abs/2405.04658
Autor:
Tom Biersteker, Alexander Hilt, Enno van der Velde, Martin Jan Schalij, Roderick Willem Treskes
Publikováno v:
JMIR Cardio, Vol 5, Iss 2, p e26072 (2021)
BackgroundMobile health (mHealth) is an emerging field of scientific interest worldwide. Potential benefits include increased patient engagement, improved clinical outcomes, and reduced health care costs. However, mHealth is often studied in projects
Externí odkaz:
https://doaj.org/article/521b68b72be94ac783152ca394b38407
Publikováno v:
J. Phys. Chem. A 128, 1715-1724 (2024)
High-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated \textit{ab initio} thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enable sub-kJ/mol accuracy in gas-phase thermochemical properties. Their b
Externí odkaz:
http://arxiv.org/abs/2312.09062
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
Autor:
Mehta, Nisha, Martin, Jan M. L.
Publikováno v:
J. Comput. Chem. 45, 1017-1032 (2024)
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these can be reduc
Externí odkaz:
http://arxiv.org/abs/2309.12184
Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we consider their importance for water clusters, specifically, eight isomer
Externí odkaz:
http://arxiv.org/abs/2308.06120
Autor:
Semdalas, Emmanouil, Martin, Jan M. L.
Publikováno v:
Mol. Phys. 122, e2263593 (2024)
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained against the large and chemically diverse GMTKN55 benchmark suite have de
Externí odkaz:
http://arxiv.org/abs/2308.06079