Tootfinder

faculty_hiring_us: Faculty hiring networks in the US (2022)
Networks of faculty hiring for all PhD-granting US universities over the decade 2011–2020. Each node is a PhD-granting institution, and a directed edge (i,j) indicates that a person received their PhD from node i and was tenure-track faculty at node j during time of collection (2011-2020). This dataset is divided into separate networks for all 107 fields, as well as aggregate networks for 8 domains, and an overall network for …

Analysis of divergent dynamics of exactly factorized electron-nuclear wavefunctions
Julian Stetzler (Department of Chemistry,Biochemistry, University of South Carolina, Columbia, USA), Sophya Garashchuk (Department of Chemistry,Biochemistry, University of South Carolina, Columbia, USA), Vitaly A. Rassolov (Department of Chemistry,Biochemistry, University of South Carolina, Columbia, USA)

Analysis of divergent dynamics of exactly factorized electron-nuclear wavefunctions
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled electronic eigenstates. However, implementation of the non-linear XF equations for general systems presents a formidable challenge: the XF counterparts to the non-adiabatic coupling involve division by the nuclear probability density, which leads to severe n…

Factorized electron-nuclear dynamics with effective complex potential: on-the-fly implementation for H$_2^ $ in a laser field
Julian Stetzler (Department of Chemistry,Biochemistry, University of South Carolina, Columbia, South Carolina), Sophya Garashchuk (Department of Chemistry,Biochemistry, University of South Carolina, Columbia, South Carolina), Vitaly A. Rassolov (Department of Chemistry,Biochemistry, University of South Carolina, Columbia, South Carolina)

Factorized electron-nuclear dynamics with effective complex potential: on-the-fly implementation for H$_2^+$ in a laser field
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical systems. In this paper we describe the formalism and implementation of the Factorized Electron Nuclear Dynamics (FENDy) with effective complex potential [J. Chem. Theory Comput. 19 (2023), pp 1393-1408], which goes beyond the established framework of the Born-Oppen…

ATOM: A Pretrained Neural Operator for Multitask Molecular Dynamics
Luke Thompson, Davy Guan, Dai Shi, Slade Matthews, Junbin Gao, Andi Han
https://arxiv.org/abs/2510.05482 http…

ATOM: A Pretrained Neural Operator for Multitask Molecular Dynamics
Molecular dynamics (MD) simulations underpin modern computational drug dis- covery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum mechanical forces, enabling significant speedups over conventional pipelines. Yet many such methods typically enforce strict equivariance and rely on sequential rollouts, thus limiting their flexibility and simulation efficiency. They are also com- monly single-tas…

A flux-based approach for analyzing the disguised toric locus of reaction networks
Bal\'azs Boros, Gheorghe Craciun, Oskar Henriksson, Jiaxin Jin, Diego Rojas La Luz
https://arxiv.org/abs/2510.03621

A flux-based approach for analyzing the disguised toric locus of reaction networks
Dynamical systems with polynomial right-hand sides are very important in various applications, e.g., in biochemistry and population dynamics. The mathematical study of these dynamical systems is challenging due to the possibility of multistability, oscillations, and chaotic dynamics. One important tool for this study is the concept of reaction systems, which are dynamical systems generated by reaction networks for some choices of parameter values. Among these, disguised toric systems are remark…

"Geoff Horsman, an associate professor of chemistry and biochemistry at Wilfrid Laurier University... testified that his application for an NSERC grant renewal was turned down because 'I was unable to profess sufficiently enthusiastic support for the official state ideology of EDI.'"
Or maybe, I dunno, dude's grant application just wasn't good enough?

Parliament reviews EDI for research grants - University Affairs
Witnesses testify for and against applying diversity criteria to scientific funding.

Controlled protein synthesis and spatial organisation in microfluidic environments
Aukse Gaizauskaite, Emma E. Crean, Imre Banlaki, Jan L. Kalkowski, Henrike Niederholtmeyer
https://arxiv.org/abs/2509.22285

Controlled protein synthesis and spatial organisation in microfluidic environments
Performing cell-free expression (CFE) in tailored microfluidic environments is a powerful tool to investigate the organisation of biosystems from molecular to multicellular scales. While cell-free transcription-translation systems simplify and open up cellular biochemistry for manipulation, microfluidics enables miniaturisation and precise control over geometries and reaction conditions. In this review, we highlight the benefits of combining microfluidics with CFE reactions for the study and en…