Results 111 to 120 of about 27,559 (145)

The anti-crystal engineering principles of imidazolium cations for ionic liquids.

CrystEngComm
Hillesheim PC, Mirjafari A.
europepmc   +1 more source

Exploration of Sp-Sp² Carbon Networks: Advances in Graphyne Research and Its Role in Next-Generation Technologies. [PDF]

Int J Mol Sci
Ali MD, Starczewska A, Das TK, Jesionek M.   +3 more
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Predicting the next sentence (not word) in large language models: What model-brain alignment tells us about discourse comprehension. [PDF]

Sci Adv
Yu S, Gu C, Huang K, Li P.
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The primate Major Histocompatibility Complex as a case study of gene family evolution. [PDF]

Elife
Fortier AL, Pritchard JK.
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Spin Energy Contributions of the Kinetic Energy Density in the Stabilization of the Metal-Ligand Interactions. [PDF]

J Phys Chem A
Carpio-Martínez P, Ramírez-Palma DI, Cortés-Guzmán F.   +2 more
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Reachable Set Bounding for Delay Second-Order Memristive Neural Networks

International Conference on Computing, Networking and Communications, 2023
This paper focuses on the reachable set bounding problem of delayed second-order memristive neural networks (DSMNNs). By introducing the inertial term into memristive neural networks (MNNs), MNNs are modeled as second-order differential equations with ...
Junjie He, Jiemei Zhao, Binbin Chen
semanticscholar   +1 more source

Second-order teleparallel gauge theory

Classical and quantum gravity, 2023
In this work, we analyze second-order extensions of teleparallel theories of gravity as gauge theories for the translation group. We use Utiyama’s approach to gauge theories and show that it is possible to include second-order derivative terms in the ...
E. M. B. Assencio, R. S. Caraça, S. G. Vilhena, P. J. Pompeia   +3 more
semanticscholar   +1 more source

Local Second-Order Møller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment.

Journal of Chemical Theory and Computation, 2023
It has long been clear that electron correlation methods exhibit unphysical compute scalings with molecular size, which has motivated the development of local correlation methods to discard effectively zero contributions in a controlled way to yield an ...
Zhenling Wang, Abdulrahman Aldossary, Tianyi Shi, Yang Liu, X. Li, M. Head‐Gordon   +5 more
semanticscholar   +1 more source

Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms.

Journal of Chemical Theory and Computation
Energy decomposition analysis (EDA) based on density functional theory (DFT) and self-consistent field (SCF) calculations has become widely used for understanding intermolecular interactions.
Zhenling Wang, Kevin Ikeda, Hengyuan Shen, Matthias Loipersberger, Alexander Zech, Abdulrahman Aldossary, T. Head‐Gordon, M. Head‐Gordon   +7 more
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Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies.

Journal of Chemical Theory and Computation
In the context of the growing impact of conceptual density functional theory (DFT) as one of the most successful chemical reactivity theories, response functions up to second order have now been widely applied; in recent years, among others, particular ...
Bin Wang, P. Geerlings, Shubin Liu, F. de Proft   +3 more
semanticscholar   +1 more source