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Formation of oriented polar molecules with a single shaped pulse
Murilo D. Forlevesi, Edson Denis Leonel, Emanuel F. de Lima
https://arxiv.org/abs/2509.11968 https://

Formation of oriented polar molecules with a single shaped pulse
We explore the possibility of forming a oriented polar molecule directly from a pair of colliding atoms. The process comprises the photoassociation and vibrational stabilization along with the molecular orientation. These processes are driven by a single time-dependent, linearly polarized control field and proceeds entirely within the electronic ground state, leveraging the presence of a permanent dipole moment. The control field is found by means of an optimal quantum control algorithm with a …

Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory
Anh D. Phan, Ngo T. Que, Nguyen T. T. Duyen
https://arxiv.org/abs/2509.12092

Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular dynamics simulations and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to predict the structural relaxation behavior of small organic glass-formers. By using propanol, glucose, fructose, and trehalose as model systems, we estimate the glas…

Pressure Regulated Formation of Molecular Clouds and Stars: The case of the Milky Way
Jos\'e Franco, Aldo Rodr\'iguez-Puebla, Javier Ballesteros-Paredes, Manuel Zamora-Avilez
https://arxiv.org/abs/2509.12128

Pressure Regulated Formation of Molecular Clouds and Stars: The case of the Milky Way
We present a steady-state analytical model for pressure-regulated formation of molecular clouds (MC) and stars (SF) in gaseous galactic disks and apply it to the Milky Way (MW). MC formation depends on midplane interstellar pressure $P_{\text{ISM}}$ and metallicity $Z$, and for galactocentric distances $R\gtrsim5$ kpc, $P_{\text{ISM}}(R)$ scales approximately linearly with molecular gas surface density $Σ_{\rm mol}(R)$. The molecularization of the cold neutral medium (CNM) is due to the opacit…

Search for the $D^{*}\bar{D}^{*}$ Molecular State $X_{2}(4013)$ in $K^{-}p$ and $pp$ Collisions
Min Yuan, Yin Huang
https://arxiv.org/abs/2510.12292 https://

Search for the $D^{*}\bar{D}^{*}$ Molecular State $X_{2}(4013)$ in $K^{-}p$ and $pp$ Collisions
Motivated by the interpretation of $X(3872)$ as a $D\bar{D}^{*}$ molecular state, heavy-quark spin symmetry predicts a spin-2 partner, $X_{2}(4013)$, which can be regarded as a $D^{*}\bar{D}^{*}$ molecule with quantum numbers $J^{PC} = 2^{++}$. Its experimental confirmation, however, remains elusive. In this work, we investigate the production mechanisms of $X_{2}(4013)$ in the reactions $K^{-}p \to Λ_{c}^{+} D_{s}^{-} X_{2}(4013)$ and $pp \to Λ_{c}^{+}Λ_{c}^{+} X_{2}(4013)$ within an effect…

fullerene_structures: Fullerene molecular structures
Fifteen networks of carbon atoms and the atomic bonds that connect them within molecules of fullerenes, from 60 atoms up to 6000 atoms. A bond is defined to exist whenever the distance of two atoms is less than 1.5 angstrom.
This network has 3840 nodes and 5760 edges.
Tags: Biological, Chemical, Unweighted, Spatial

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Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction
Matthew Adrian, Yunsie Chung, Kevin Boyd, Saee Paliwal, Srimukh Prasad Veccham, Alan C. Cheng
https://arxiv.org/abs/2510.12719

Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction
Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve predictions for critical drug discovery endpoints, including on-target potency and ADMET properties. Multi-task learning has previously been successfully leveraged to improve predictive models. Here, we show that enabling multitasking in finetuning of chemic…

Neuromorphic heat transport effects in a molecular junction
Renai Chen, Galen T. Craven
https://arxiv.org/abs/2510.11870 https://arxiv.org/pdf/2510.11870…

Neuromorphic heat transport effects in a molecular junction
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport under steady-state conditions has been studied extensively, there is much less known about energy transport under time-dependent driving forces, particularly in the far-from-equilibrium regime. In this work, we use nonequilibrium molecular dynamics simulations …

Variational Quantum Eigensolver Models of Molecular Quantum Dot Cellular Automata
Nischal Binod Gautam, Enrique P. Blair
https://arxiv.org/abs/2510.12656 https://

Variational Quantum Eigensolver Models of Molecular Quantum Dot Cellular Automata
Molecular quantum-dot Cellular Automata (QCA) may provide low-power, high-speed computational hardware for processing classical information. Simulation and modeling play an important role in the design of QCA circuits because fully-coherent models of QCA scale exponentially with the number of devices, and such models are severely limited in size. For larger circuits, approximations become necessary. In the era of fault-tolerant quantum computation, however, it may become possible to model large…