Tootfinder

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor Garcia Satorras, Stephanie Lanius, Marwin Segler, Derk P. Kooi, Kenji Takeda, Chin-Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori-Giorgi, Amir Karton
https://arxiv.org/abs/250…

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Accurate thermochemical data with sub-chemical accuracy (i.e., within $\pm$1 kcal mol$^{-1}$ from sufficiently accurate experimental or theoretical reference data) is essential for the development and improvement of computational chemistry methods. Challenging thermochemical properties such as heats of formation and total atomization energies (TAEs) are of particular interest because they rigorously test the ability of computational chemistry methods to accurately describe complex chemical tran…

Chemistry Between Raiders' Powers-Johnson, Smith Growing https://www.si.com/nfl/raiders/las-vegas-andre-james-geno-smith-maxx-crosby-jackson-powers-johnson

Dancing on the Grain: Variety of CO and its isotopologue fluxes as a result of surface chemistry and T Tauri disk properties
L. Zwicky, T. Molyarova, \'A. K\'osp\'al, P. \'Abrah\'am
https://arxiv.org/abs/2506.15508

Dancing on the Grain: Variety of CO and its isotopologue fluxes as a result of surface chemistry and T Tauri disk properties
At the moment, one of the main ways to infer the disk mass is to use a combination of CO isotopologue line observations. A number of theoretical studies have concluded that CO must be a reliable gas tracer as its relative abundance depends on disk parameters only weakly. However, the observed line fluxes cannot always be easily used to infer the column density, much less the abundance of CO. The aim of this work is to study the dependence of the CO isotopologue millimeter line fluxes on the ast…

The First Detection of Molecular Activity in the Largest Known Oort Cloud Comet - ALMA Imaging of C/2014 UN271 (Bernardinelli–Bernstein) at 16.6 au from the Sun: #Comet Ever Observed Reveals Its Secrets with ALMA’s Powerful Gaze: https://public.nrao.edu/news/largest-oort-cloud-comet-ever-observed-reveals-its-secrets-with-almas-powerful-gaze/ - giant comet’s molecular activity and chemistry detected at record distance.

Re-analysis of 10 Hot-Jupiter Atmospheres with disequilibrium chemistry retrieval
Deborah Bardet, Quentin Changeat, Olivia Venot, Emilie Panek
https://arxiv.org/abs/2506.12806

Re-analysis of 10 Hot-Jupiter Atmospheres with disequilibrium chemistry retrieval
Constraining the chemical structure of exoplanetary atmospheres is pivotal for interpreting spectroscopic data and understanding planetary evolution. Traditional retrieval methods often assume thermochemical equilibrium or free profiles, which may fail to capture disequilibrium processes like photodissociation and vertical mixing. This study leverages the TauREx 3.1 retrieval framework coupled with FRECKLL, a disequilibrium chemistry model, to address these challenges. The study aims to (1) ass…

ALMASOP. A Rotating Feature Rich in Complex Organic Molecules in a Protostellar Core
Shih-Ying Hsu, Chin-Fei Lee, Doug Johnstone, Sheng-Yuan Liu, Tie Liu, Leonardo Bronfman, Huei-Ru Vivien Chen, Somnath Dutta, David J. Eden, Naomi Hirano, Mika Juvela, Kee-Tae Kim, Yi-Jehng Kuan, Woojin Kwon, Chang Won Lee, Jeong-Eun Lee, Shanghuo Li, Sheng-Jun Lin, Chun-Fan Liu, Xunchuan Liu, J. A. L\'opez-V\'azquez, Qiuyi Luo, Mark G. Rawlings, Dipen Sahu, Patricio Sanhueza, Hsien Shang, Kenic…

ALMASOP. A Rotating Feature Rich in Complex Organic Molecules in a Protostellar Core
Interstellar complex organic molecules (COMs) in solar-like young stellar objects (YSOs), particularly within protostellar disks, are of significant interest due to their potential connection to prebiotic chemistry in emerging planetary systems. We report the discovery of a rotating feature enriched in COMs, including CH3OH, CH3CHO, and NH2CHO, in the protostellar core G192.12-11.10. By constructing a YSO model, we find that the COM-rich feature is likely located within or near the boundary of …

Quantum algorithm for solving generalized eigenvalue problems with application to the Schr\"odinger equation
Grzegorz Rajchel-Mieldzio\'c, Szymon Pli\'s, Emil Zak
https://arxiv.org/abs/2506.13534

Quantum algorithm for solving generalized eigenvalue problems with application to the Schrödinger equation
Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to exponential scaling with system size, posing an even harder problem than ground-state calculations. We present a quantum algorithm for estimating eigenvalues and singular values of parameterized matrix families, including solving generalized eigenvalue problems that …

Joe Milton 'surprised' but 'blessed' for fresh start with Cowboys, praises QB room chemistry https://www.dallascowboys.com/news/joe-milton-surprised-but-blessed-for-fresh-start-with-cowboys-praise…

This https://arxiv.org/abs/2502.12687 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_hept…

Black Hole Chemistry Knows Extra Dimensions
: In this note, we study an extra dimension effect on the black hole chemistry in the 8-dimensional Einstein-Yang-Mills-Maxwell theory. The base spacetime contains 4- dimensional compact manifolds and an instanton on top of those. We demonstrate how the extra dimensions affect the phase transition and viable black hole sizes in the 4-dimensional Einstein frame through the black hole chemistry. We focus on asymptotically anti-de Sitter spacetimes for the effective 4-dimensional model obtained by…

Replaced article(s) found for cond-mat.stat-mech. https://arxiv.org/list/cond-mat.stat-mech/new
[1/1]:
On data and dimension in chemistry -- irreversibility, concealment and emergent conservation laws

Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames
Haiyang Yu, Yuchao Lin, Xuan Zhang, Xiaofeng Qian, Shuiwang Ji
https://arxiv.org/abs/2506.09398

Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames
We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set o…

Electron and gas temperature-driven chemistry during microdischarges formed in water vapour bubbles
Florens Grimm, Jan-Luca Gembus, Jana Sch\"one, Peter Awakowicz, Lars Sch\"ucke, Andrew R. Gibson
https://arxiv.org/abs/2506.05124

Electron and gas temperature-driven chemistry during microdischarges formed in water vapour bubbles
Microdischarges formed in bubbles immersed in liquids are of interest for materials synthesis and chemical conversion applications in the frame of plasma-driven electrochemistry. A key challenge associated with controlling such processes is the limited understanding of the gas-phase chemical kinetics in these microdischarges. Due to their large electron densities, and high gas temperatures, both electron and gas temperature driven chemistry are likely to be important. Here, a 0-D modelling appr…

FLIP: Flowability-Informed Powder Weighing
Nikola Radulov (Department of Computer Science University of Liverpool UK), Alex Wright (Department of Computer Science University of Liverpool UK), Thomas little (Department of Computer Science University of Liverpool UK), Andrew I. Cooper (Department of Chemistry university of Liverpool UK), Gabriella Pizzuto (Department of Computer Science University of Liverpool UK, Department of Chemistry university of Liverpool UK)

FLIP: Flowability-Informed Powder Weighing
Autonomous manipulation of powders remains a significant challenge for robotic automation in scientific laboratories. The inherent variability and complex physical interactions of powders in flow, coupled with variability in laboratory conditions necessitates adaptive automation. This work introduces FLIP, a flowability-informed powder weighing framework designed to enhance robotic policy learning for granular material handling. Our key contribution lies in using material flowability, quantifie…

Charting circumstellar chemistry of carbon-rich asymptotic giant branch stars. II. Abundances and spatial distributions of CS
R. Unnikrishnan, M. Andriantsaralaza, E. De Beck, L. -{\AA}. Nyman, H. Olofsson, W. H. T. Vlemmings, M. Maercker, M. Van de Sande, T. Danilovich, T. J. Millar, S. B. Charnley, M. G. Rawlings
https://arxiv…

Charting circumstellar chemistry of carbon-rich asymptotic giant branch stars. II. Abundances and spatial distributions of CS
The circumstellar envelopes (CSEs) of asymptotic giant branch (AGB) stars harbour a rich variety of molecules and are sites of complex chemistry. Our current understanding of the circumstellar chemical processes of carbon-rich AGB stars is predominantly based on observations of a single star, IRC+10216, often regarded as an archetypical carbon star. We aim to estimate stellar and circumstellar properties for five carbon stars, and constrain their circumstellar CS abundances. This study compares…

This short paper gets deep in the weeds of a particular kind of physics, he is sharing a rare example where we were able to both reduce a system and then construct the aggregate behavior. But the broad systems conclusion is what's interesting.
The arrogance of the particle physicist and his intensive research may be behind us (the discoverer of the positron said "the rest is chemistry"), but we have yet to recover from that of some molecular biologists, who seem determined to try to reduce everything about the human organism to "only" chemistry, from the common cold and ailmental disease to the religious instinct. Surely there are more levels of organization between human ethology and DNA than there are between DNA and quantum electrodynamics, and each level can require a whole new conceptual structure.

The Software Landscape for the Density Matrix Renormalization Group
Per Sehlstedt, Jan Brandejs, Paolo Bientinesi, Lars Karlsson
https://arxiv.org/abs/2506.12629

The Software Landscape for the Density Matrix Renormalization Group
The density matrix renormalization group (DMRG) algorithm is a cornerstone computational method for studying quantum many-body systems, renowned for its accuracy and adaptability. Despite DMRG's broad applicability across fields such as materials science, quantum chemistry, and quantum computing, numerous independent implementations have been developed. This survey maps the rapidly expanding DMRG software landscape, providing a comprehensive comparison of features among 35 existing packages. We…

Recent advances in DNA origami-engineered nanomaterials and applications
Pengfei Zhan, Andreas Peil, Qiao Jiang, Dongfang Wang, Shikufa Mousavi, Qiancheng Xiong, Qi Shen, Yingxu Shang, Baoquan Ding, Chenxiang Lin, Yonggang Ke, Na Liu
https://arxiv.org/abs/2506.11505

Recent advances in DNA origami-engineered nanomaterials and applications
DNA nanotechnology is a unique field, where physics, chemistry, biology, mathematics, engineering, and materials science can elegantly converge. Since the original proposal of Nadrian Seeman, significant advances have been achieved in the past four decades. During this glory time, the DNA origami technique developed by Paul Rothemund further pushed the field forward with a vigorous momentum, fostering a plethora of concepts, models, methodologies, and applications that were not thought of befor…

Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms
Karina Sogomonyan, Malek Ben Khalifa, Phoebe Pierr\'e, J\'er\^ome Loreau
https://arxiv.org/abs/2506.15536

Rotationally inelastic scattering of cyanocyclopentadiene by helium atoms
In the interstellar medium (ISM), polycylic aromatic hydrocarbons (PAHs) are believed to be an important carbon reservoir, accounting for up to a quarter of all interstellar carbon in our galaxy. This makes the investigation of their potential formation precursors highly relevant in the context of ISM chemistry. This, in turn, includes knowing the abundance of the precursor species. One of the possible precursor molecules for PAHs is the recently detected cyanocyclopentadiene, c-C$_5$H$_5$CN. G…

Lunar volcanic gas cloud chemistry - constraints from glass bead surface sublimates: #moon shimmers with shiny glass beads: https://source.washu.edu/2025/06/why-the-moon-shimmers-with-shiny-glass-beads/

style is often more substance than most ppl give it credit for. emotion, chemistry, dark ambient swag.

This https://arxiv.org/abs/2501.14968 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_qu…

Quantum Measurement for Quantum Chemistry on a Quantum Computer
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm is the measurement step, where the desired properties are extracted from a quantum computer. This review focuses on recent advancements in quantum measurement techniques tailored for quantum chemistry, particularly within the second quantized framework suita…

A thorough study of Riemannian Newton's Method
Caio O. da Silva, Yuri A. Aoto, Felipe F. G. S. Costa, M\'arcio F. da Silva
https://arxiv.org/abs/2506.09297

A thorough study of Riemannian Newton's Method
This work presents a thorough numerical study of Riemannian Newton's Method (RNM) for optimization problems, with a focus on the Grassmannian and on the Stiefel manifold. We compare the Riemannian formulation of Newton's Method with its classical Euclidean counterpart based on Lagrange multipliers by applying both approaches to the important and challenging Hartree--Fock energy minimization problem from Quantum Chemistry. Experiments on a dataset of 125 molecules show that the Riemannian approa…

Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
Zhichen Pu, Qiming Sun
https://arxiv.org/abs/2506.06661

Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational techniques and hardware utilization. In this paper, we explore strategies to enhance research productivity and computational performance in PySCF-based simulations. First, we discuss GPU acceleration for selected PySCF modules. Second, we demonstrate algorithmi…

Natural Language Guided Ligand-Binding Protein Design
Zhenqiao Song, Ramith Hettiarachchi, Chuan Li, Jianwen Xie, Lei Li
https://arxiv.org/abs/2506.09332 h…

Natural Language Guided Ligand-Binding Protein Design
Can AI protein models follow human language instructions and design proteins with desired functions (e.g. binding to a ligand)? Designing proteins that bind to a given ligand is crucial in a wide range of applications in biology and chemistry. Most prior AI models are trained on protein-ligand complex data, which is scarce due to the high cost and time requirements of laboratory experiments. In contrast, there is a substantial body of human-curated text descriptions about protein-ligand interac…

Strong coupling and interfering resonances in isolated van der Waals nanoresonators
Qi Ding, Swain Ashutosh, Luca Sortino, Thomas Weber, Lucca K\"uhner, Stefan A Maier, Sergey Kruk, Yuri Kivshar, Andreas Tittl, Wei Wang
https://arxiv.org/abs/2506.08510

Strong coupling and interfering resonances in isolated van der Waals nanoresonators
The study of strong light-matter interaction in van der Waals materials is at the forefront of current research in physics and chemistry, and it can be enhanced dramatically by employing resonances. Here we present the first observation of quasi-bound states in the continuum (qBICs) realized via polaritonic interfering resonances in isolated WS$_2$ nanodisks. We experimentally validate the existence of polaritonic qBICs driven by intrinsic coupling of Mie resonances and excitons. The system exh…

Meta-analysis of Life Cycle Assessments for Li-Ion Batteries Production Emissions
Maurizio Clemente, Prapti Maharjan, Mauro Salazar, Theo Hofman
https://arxiv.org/abs/2506.05531

Meta-analysis of Life Cycle Assessments for Li-Ion Batteries Production Emissions
This paper investigates the environmental impact of Li-Ion batteries by quantifying manufacturing-related emissions and analyzing how electricity mix and production scale affect emission intensity. To this end, we conduct a meta-analysis of life cycle assessments on lithium-ion batteries published over the past two decades, categorizing them by year, battery chemistry, functional unit, system boundaries, and electricity mix. We then carry out a cradle-to-gate assessment for a nickel manganese c…

DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials
Kevin Han, Bowen Deng, Amir Barati Farimani, Gerbrand Ceder
https://arxiv.org/abs/2506.02023

DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials
Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials (MLIPs) have offered a solution to scale up quantum mechanical calculations. Parallelizing these interatomic potentials across multiple devices poses a challenging, but promising approach to further extending simulation scales to real-world applications. In this…

ChemGraph: An Agentic Framework for Computational Chemistry Workflows
Thang D. Pham, Aditya Tanikanti, Murat Ke\c{c}eli
https://arxiv.org/abs/2506.06363 ht…

ChemGraph: An Agentic Framework for Computational Chemistry Workflows
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the wide range of computational methods, diverse software ecosystems, and the need for expert knowledge and manual effort for the setup, execution, and validation stages. In this work, we present ChemGraph, an agentic framework powered by artificial intelligence an…

NeuralPDR: Neural Differential Equations as surrogate models for Photodissociation Regions
Gijs Vermari\"en, Thomas G. Bisbas, Serena Viti, Yue Zhao, Xuefei Tang, Rahul Ravichandran
https://arxiv.org/abs/2506.14270

NeuralPDR: Neural Differential Equations as surrogate models for Photodissociation Regions
Computational astrochemical models are essential for helping us interpret and understand the observations of different astrophysical environments. In the age of high-resolution telescopes such as JWST and ALMA, the substructure of many objects can be resolved, raising the need for astrochemical modeling at these smaller scales, meaning that the simulations of these objects need to include both the physics and chemistry to accurately model the observations. The computational cost of the simulati…

Tyler Booker: Building the Chemistry | Dallas Cowboys 2025 https://www.youtube.com/watch?v=K5VC0QsMaV8

This https://arxiv.org/abs/2504.19616 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_…

Exploring circumstellar chemistry in X-ray emitting AGB stars
Aims. Our goal is to characterize the chemistry and physical conditions of the circumstellar envelopes (CSEs) of Asymptotic Giant Branch (AGB) binary candidate stars with UV-excess and X-ray emission, in particular, to identify the effects of the internal X-ray emission in the abundance of certain key molecules. Methods. We observed the 86.0-94.0 and 260.0-272.5 GHz spectral ranges searching for rotational transitions of the X-ray sensitive molecule $HCO^{+}$ in four AGB stars, two of them dete…

Let's say you find a really cool forum online that has lots of good advice on it. It's even got a very active community that's happy to answer questions very quickly, and the community seems to have a wealth of knowledge about all sorts of subjects.
You end up visiting this community often, and trusting the advice you get to answer all sorts of everyday questions you might have, which before you might have found answers to using a web search (of course web search is now full of SEI spam and other crap so it's become nearly useless).
Then one day, you ask an innocuous question about medicine, and from this community you get the full homeopathy treatment as your answer. Like, somewhat believable on the face of it, includes lots of citations to reasonable-seeming articles, except that if you know even a tiny bit about chemistry and biology (which thankfully you do), you know that the homoeopathy answers are completely bogus and horribly dangerous (since they offer non-treatments for real diseases). Your opinion of this entire forum suddenly changes. "Oh my God, if they've been homeopathy believers all this time, what other myths have they fed me as facts?"
You stop using the forum for anything, and go back to slogging through SEI crap to answer your everyday questions, because one you realize that this forum is a community that's fundamentally untrustworthy, you realize that the value of getting advice from it on any subject is negative: you knew enough to spot the dangerous homeopathy answer, but you know there might be other such myths that you don't know enough to avoid, and any community willing to go all-in on one myth has shown itself to be capable of going all in on any number of other myths.
...
This has been a parable about large language models.
#AI #LLM

The presentations at the 2nd #AAS246 presser were about the papers https://iopscience.iop.org/article/10.3847/2041-8213/adc911 (Discovery of the Seven-ring Polycyclic Aromatic Hydrocarbon Cyanocoronene (C24H11CN) in GOTHAM Observations of TMC-1, also https://public.nrao.edu/news/cosmic-chemistry-breakthrough-largest-aromatic-molecule-found-in-deep-space/), https://arxiv.org/abs/2506.05575 (A map of the outer gas disk of the Galaxy with direct distances from young stars, also https://www.uah.edu/news/items/uah-researcher-unveils-new-map-of-milky-way-galaxy-in-atomic-hydrogen-revealing-its-clumped-flocculent-nature-for-first-time) and https://iopscience.iop.org/article/10.3847/1538-4357/adbbd9 (Surveying the Giant H ii Regions of the Milky Way with SOFIA. VII. Galactic Center Regions Sgr B1, Sgr B2, and Sgr C, also https://www.seti.org/press-release/unusual-stellar-nurseries-near-our-galaxys-center-puzzle-scientists) plus two results with apparently neither papers nor press releases going with them.

The mutual influence of disequilibrium composition and temperature in exoplanet atmospheres
Marcelino Agundez
https://arxiv.org/abs/2506.11658 https://

The mutual influence of disequilibrium composition and temperature in exoplanet atmospheres
We have developed a 1D planetary atmosphere model that solves in a self-consistent manner the evolution of temperature and disequilibrium chemistry in the vertical direction. Thermochemical kinetics is based on a reaction network built from scratch that includes 164 gaseous species composed of H, C, N, O, S, Si, P, Ti, He, and Ar, connected by 2352 forward reactions. The model is applied to the well-known gas giant exoplanets WASP-33b, HD209458b, HD189733b, GJ436b, and GJ1214b, and to secondary…

Inductive-Effect-Driven Tunability of Magnetism and Lumines-cence in Triangular Layers ANd(SO4)2 (A = Rb, Cs)
Xudong Huai, Ebube E. Oyeka, Uchenna Chinaegbomkpa, Michal J. Winiarski, Hugo Sanabria, Thao T. Tran
https://arxiv.org/abs/2506.01818

Inductive-Effect-Driven Tunability of Magnetism and Lumines-cence in Triangular Layers ANd(SO4)2 (A = Rb, Cs)
Tuning the energy landscape of manybody electronic states in extended solids through the inductive effect-a concept widely used in organic chemistry-offers a new, effective strategy for materials development. Here, we demonstrate this approach using the ANd(SO4)2 (A = Rb, Cs) model system, which possesses different A-site electronegativity and displays a distorted triangular lattice of Nd3+ (4I9/2 ground term). Magnetization data indicate appreciable antiferromagnetic interactions without long-…

Spin vs. position conjugation in quantum simulations with atoms: application to quantum chemistry
N. A. Moroz (Quantum Technology Centre, M.V. Lomonosov Moscow State University), K. S. Tikhonov (St. Petersburg State University and Russian Quantum Center, Russian Quantum Center), L. V. Gerasimov (Quantum Technology Centre, M.V. Lomonosov Moscow State University, Centre for Interdisciplinary Basic Research, HSE University), A. D. Manukhova (Department of Optics, Palacky University), I. B…

Spin vs. position conjugation in quantum simulations with atoms: application to quantum chemistry
The permutation symmetry is a fundamental attribute of the collective wavefunction of indistinguishable particles. It makes a difference for the behavior of collective systems having different quantum statistics but existing in the same environment. Here we show that for some specific quantum conjugation between the spin and spatial degrees of freedom the indistinguishable particles can behave similarly for either quantum statistics. In particular, a mesoscopically scaled collection of atomic q…

This https://arxiv.org/abs/2412.17949 has been replaced.
initial toot: https://mastoxiv.page/@a…

Topological junction states in graphene nanoribbons: A route to topological chemistry
Two-dimensional topological insulators with propagating topological edge states are promising for dissipationless transport, while their one-dimensional analogs are capable of hosting localized topological junction states that are mainly envisaged for quantum computing and spintronics. Here, in contrast, we propose to use the localized nature of topological junction states for sensing applications. We report a systematic topological classification of a wide class of graphene nanoribbons represe…

Interstellar Chemistry of CN Radicals on Ices: The formation of CH3CN and CH3NC and potential connection to acetamide
Joan Enrique-Romero, Thanja Lamberts
https://arxiv.org/abs/2506.08792

Interstellar Chemistry of CN Radicals on Ices: The formation of CH3CN and CH3NC and potential connection to acetamide
Context. Among the most significant chemical functional groups of interstellar molecules are the class of nitriles, which are proposed as key prebiotic molecules due to their chemical connection to the peptide bond after hydrolysis. CN radicals, the simplest representative of this group, have been shown to exhibit strong interactions with interstellar water ices, potentially impacting their reactivity with other radicals nearby. Aims. This study explores (a) whether CN and CH3 radicals can read…

Controlling rovibrational state populations of polar molecules in inhomogeneous electric fields of the Stark deceleration: molecular dynamics and quantum chemistry simulations
Emil Zak, Jochen K\"upper, Andrey Yachmenev
https://arxiv.org/abs/2506.04798

Symbolically Regressing Fish Biomass Spectral Data: A Linear Genetic Programming Method with Tunable Primitives
Zhixing Huang, Bing Xue, Mengjie Zhang, Jeremy S. Ronney, Keith C. Gordon, Daniel P. Killeen
https://arxiv.org/abs/2505.21901

Symbolically Regressing Fish Biomass Spectral Data: A Linear Genetic Programming Method with Tunable Primitives
Machine learning techniques play an important role in analyzing spectral data. The spectral data of fish biomass is useful in fish production, as it carries many important chemistry properties of fish meat. However, it is challenging for existing machine learning techniques to comprehensively discover hidden patterns from fish biomass spectral data since the spectral data often have a lot of noises while the training data are quite limited. To better analyze fish biomass spectral data, this pap…

Assembly in Directed Hypergraphs
Christoph Flamm, Daniel Merkle, Peter F. Stadler
https://arxiv.org/abs/2505.22826 https://arxiv.org/…

Assembly in Directed Hypergraphs
Assembly theory has received considerable attention in the recent past. Here we analyze the formal framework of this model and show that assembly pathways coincide with certain minimal hyperpaths in B-hypergraphs. This makes it possible to generalize the notion of assembly to general chemical reaction systems and to make explicit the connection to rule based models of chemistry, in particular DPO graph rewriting. We observe, furthermore, that assembly theory is closely related to retrosynthetic…

Donovan Ezeiruaku opens up about first NFL, Cowboys minicamp, influence of Micah Parsons https://www.dallascowboys.com/news/donovan-ezeiruaku-opens-up-about-first-nfl-cowboys-minicamp-influence-of-micah-parsons

Triangoli, Icosaedri e Cupole Geodetiche
Giuseppe Conti, Raffaella Paoletti
https://arxiv.org/abs/2505.21412 https://arxiv.org/pdf/25…

Triangoli, Icosaedri e Cupole Geodetiche
Geodesic domes, convex polyhedrons with almost spherical shape or parts of them, were the subject of great attention in the twenty years between the mid-1950s and the 1970s, especially thanks to Richard Buckminster Fuller. After a building boom, mostly in the United States, their construction interest declined but their geometric characteristics, studied by various mathematicians, have unexpectedly found applications in other fields of science (Biology, Chemistry) since the mid-1950s and are st…

Optimizing Sparse SYK
Matthew Ding, Robbie King, Bobak T. Kiani, Eric R. Anschuetz
https://arxiv.org/abs/2506.09037 https://arxiv.org…

Optimizing Sparse SYK
Finding the ground state of strongly-interacting fermionic systems is often the prerequisite for fully understanding both quantum chemistry and condensed matter systems. The Sachdev--Ye--Kitaev (SYK) model is a representative example of such a system; it is particularly interesting not only due to the existence of efficient quantum algorithms preparing approximations to the ground state such as Hastings--O'Donnell (STOC 2022), but also known no-go results for many classical ansatzes in preparin…

This https://arxiv.org/abs/2412.20464 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Quantum annealing eigensolver as a NISQ era tool for probing strong correlation effects in quantum chemistry
The quantum-classical hybrid variational quantum eigensolver (VQE) algorithm is arguably the most popular noisy intermediate-scale quantum (NISQ) era approach to quantum chemistry. We consider the underexplored quantum annealing eigensolver (QAE) algorithm as a worthy alternative. We use a combination of numerical calculations for a system where strong correlation effects dominate, and conclusions drawn from our preliminary scaling analysis for QAE and VQE to make the case for QAE as a NISQ era…

The Milky Way in context: The formation of galactic discs and chemical sequences from a cosmological perspective
Matthew D. A. Orkney, Chervin F. P. Laporte, Robert J. J. Grand, Volker Springel
https://arxiv.org/abs/2506.07038

The Milky Way in context: The formation of galactic discs and chemical sequences from a cosmological perspective
We study the formation of chemical sequences in the stellar disc of Milky Way (MW)-mass galaxies in a full cosmological context with the Auriga simulations. We focus on the conditions giving rise to bi-modal $α$-chemistry in the MW disc and the potential influence of mergers (e.g. Gaia-Enceladus, GSE). We find a wide diversity of chemical sequences, without correlation between the emergence of dichotomous $α$-chemistry and GSE-like mergers. The transition between multiple $α$-sequences is se…

Donovan Ezeiruaku opens up about first NFL, Cowboys minicamp, influence of Micah Parsons https://www.dallascowboys.com/news/donovan-ezeiruaku-opens-up-about-first-nfl-cowboys-minicamp-influence-of-micah-parsons

Hydrogen defects and band alignment in metal-organic frameworks
Khang Hoang
https://arxiv.org/abs/2505.24570 https://arxiv.org/pdf/25…

Hydrogen defects and band alignment in metal-organic frameworks
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for complex materials. Here we present an approach to align band structure of metal-organic frameworks (MOFs) on an absolute energy scale which can be used for direct comparison with experiments. Hydrogen defects are used as probes into the chemical bonding of the covalently bonded hybrid…

This https://arxiv.org/abs/2409.08986 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Collectively-modified inter-molecular electron correlations: The connection of polaritonic chemistry and spin glass physics
Polaritonic chemistry has garnered increasing attention in recent years due to pioneering experimental results, which show that site- and bond-selective chemistry at room temperature is achievable through strong collective coupling to field fluctuations in optical cavities. Despite these notable experimental strides, the underlying theoretical mechanisms remain unclear. In this focus review, we highlight a fundamental theoretical link between the seemingly unrelated fields of polaritonic chemis…

This https://arxiv.org/abs/2502.20799 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_qu…

Quantum-assisted variational Monte Carlo
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for addressing this challenge. Inspired by the quantum-enhanced Markov chain Monte Carlo (QeMCMC) algorithm [Nature, 619, 282-287 (2023)], which was originally designed for sampling the Boltzmann distribution of classical spin models using quantum computers, we introduce a quantum-assisted variational Monte Carlo (QA-VMC)…

Molecular Chiral Response Enhanced by Crosstalking Quasi-Bound States in the Continuum
Diana Shakirova, Adri\`a Can\'os Valero, Daniil Riabov, Hatice Altug, Andrey Bogdanov, Thomas Weiss
https://arxiv.org/abs/2505.24563

Molecular Chiral Response Enhanced by Crosstalking Quasi-Bound States in the Continuum
Identifying the handedness of chiral molecules is of fundamental importance in chemistry, biology, pharmacy, and medicine. Nanophotonic structures allow us to control light at the nanoscale and offer powerful tools for chiral sensing, enabling the detection of small analyte volumes and low molecular concentrations by harnessing optical resonances. Most existing strategies rely on intuitive concepts such as strong local field enhancement or large local optical chirality, often achieved by engine…

Symbolically Regressing Fish Biomass Spectral Data: A Linear Genetic Programming Method with Tunable Primitives
Zhixing Huang, Bing Xue, Mengjie Zhang, Jeremy S. Ronney, Keith C. Gordon, Daniel P. Killeen
https://arxiv.org/abs/2505.21901

Symbolically Regressing Fish Biomass Spectral Data: A Linear Genetic Programming Method with Tunable Primitives
Machine learning techniques play an important role in analyzing spectral data. The spectral data of fish biomass is useful in fish production, as it carries many important chemistry properties of fish meat. However, it is challenging for existing machine learning techniques to comprehensively discover hidden patterns from fish biomass spectral data since the spectral data often have a lot of noises while the training data are quite limited. To better analyze fish biomass spectral data, this pap…

Entropy governs the structure and reactivity of water dissociation under electric fields
Yair Litman, Angelos Michaelides
https://arxiv.org/abs/2506.11734 …

Entropy governs the structure and reactivity of water dissociation under electric fields
The response of water to electric fields is critical to the performance and stability of electrochemical devices, and the selectivity of enzymatic, atmospheric, and organic reactions. A key process in this context is the water (auto)dissociation reaction (WD), which governs acid-base aqueous chemistry and shapes reaction rates and mechanisms. Despite its significance, the thermodynamics of the WD reaction in electrified environments remains poorly understood. Here, we investigate the WD reactio…

WASP-121b's transmission spectrum observed with JWST/NIRSpec G395H reveals thermal dissociation and SiO in the atmosphere
Cyril Gapp, Thomas M. Evans-Soma, Joanna K. Barstow, Joshua D. Lothringer, David K. Sing, Djemma Ruseva, Eva-Maria Ahrer, Jayesh M. Goyal, Duncan Christie, Laura Kreidberg, Nathan J. Mayne
https://arxiv.o…

WASP-121b's transmission spectrum observed with JWST/NIRSpec G395H reveals thermal dissociation and SiO in the atmosphere
WASP-121b has been established as a benchmark ultrahot Jupiter, serving as a laboratory for the atmospheric chemistry and dynamics of strongly irradiated extrasolar gas giants. Here, we present and analyze WASP-121b's transmission spectrum observed with NIRSpec G395H on board the James Webb Space Telescope and find evidence for the thermal dissociation of H$_2$O and H$_2$ on the planet's permanent dayside. Additionally, we detect SiO at a statistical significance of $5.2σ$ which is compatible …

Optimization Strategies for Variational Quantum Algorithms in Noisy Landscapes
Vojt\v{e}ch Nov\'ak, Ivan Zelinka, V\'aclav Sn\'a\v{s}el
https://arxiv.org/abs/2506.01715

Optimization Strategies for Variational Quantum Algorithms in Noisy Landscapes
Variational Quantum Algorithms (VQAs) are a promising tool in the NISQ era, leveraging quantum computing across diverse fields. However, their performance is hindered by optimization challenges like local minima, barren plateaus, and noise from current quantum hardware. Variational Quantum Eigensolver (VQE), a key subset of VQAs, approximates molecular ground-state energies by minimizing a Hamiltonian, enabling quantum chemistry applications. Beyond this, VQE contributes to condensed matter phy…

Heavier chalcogenofenchones for fundamental gas-phase studies of molecular chirality
Manjinder Kour, Denis Kargin, Eileen D\"oring, Sudheendran Vasudevan, Martin Maurer, Pascal Stahl, Igor Vidanovi\'c, Clemens Bruhn, Wenhao Sun, Steffen M. Giesen, Thomas Baumert, Robert Berger, Hendrike Braun, Guido W. Fuchs, Thomas F. Giesen, Rudolf Pietschnig, Melanie Schnell, Arne Senftleben

Heavier chalcogenofenchones for fundamental gas-phase studies of molecular chirality
Monoterpene ketones are frequently studied compounds that enjoy great popularity both in chemistry and in physics due to comparatively high volatility, stability, conformational rigidity and commercial availability. Herein, we explore the heavier chalcogenoketone derivatives of fenchone as promising benchmark systems -- synthetically accessible in enantiomerically pure form -- for systematic studies of nuclear charge ($Z$) dependent properties in chiral compounds. Synthesis, structural characte…

PDRs4All XIV: CH radical and $H_3^ $ molecular ion in the irradiated protoplanetary disk d203-506
I. Schroetter, O. Bern\'e, J. R. Goicoechea, J. H. Black, O. Roncero, F. Alarcon, P. Amiot, O. Asvany, C. Boersma, S. Br\"unken, J. Cami, L. Coudert, E. Dartois, A. Fuente, B. Gans, A. Gusdorf, U. Jacovella, M. A. Martin Drumel, T. Onaka, E. Peeters, E. Roueff, A. G. G. M. Tielens, M. Zannese

PDRs4All XIV: CH radical and $H_3^+$ molecular ion in the irradiated protoplanetary disk d203-506
Most protoplanetary disks experience a phase in which they are subjected to strong ultraviolet radiation from nearby massive stars. This UV radiation can substantially alter their chemistry by producing numerous radicals and molecular ions. In this Letter we present detailed analysis of the JWST-NIRSpec spectrum of the d203-506 obtained as part of the PDRs4All Early Release Science program. Using state-of-the-art spectroscopic data, we searched for species using a multi-molecule fitting tool, P…

This https://arxiv.org/abs/2505.22398 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_qu…

Numerical Optimization Strategies for the Variational Hamiltonian Ansatz in Noisy Quantum Environments
We conduct a benchmark of eight optimization algorithms for variational quantum chemistry using the tVHA, evaluating performance on $H_2$, $H_4$, and $LiH$ (in both full and active spaces) under noiseless and sampling noise conditions. Sampling noise fundamentally alters optimizer behavior, with gradient-based methods performing best in ideal conditions, while population-based algorithms, such as CMA-ES, show greater resilience under noise. Hartree-Fock initialization reduces the number of func…

Replaced article(s) found for physics.chem-ph. https://arxiv.org/list/physics.chem-ph/new/
[1/1]:
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet ...

This https://arxiv.org/abs/2412.16440 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_…

Coevolution of Dwarf Galaxies and Their Circumgalactic Medium Across Cosmic Time
Dwarf galaxies are thought of as the building blocks of large galaxies such as our Milky Way. This paper presents new high-resolution hydrodynamical simulations of dwarf galaxies and their intergalactic medium with the \texttt{GIZMO} code. Our simulations consider the key physical processes of galaxy evolution, such as gas cooling, chemistry, and stellar and black hole feedback. Unlike the previous work, the initial conditions of our simulations taking the dwarf galaxies of $2-5 \times 10^{10} …

Mutual Correlation
Francesco A. Evangelista
https://arxiv.org/abs/2506.07344 https://arxiv.org/pdf/2506.07344

Mutual Correlation
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based on the Frobenius norm squared of the two-body reduced density matrix cumulant. Through systematic partitioning of the cumulant norm, mutual correlation quantifies nonadditive correlations among interacting subsystems. Benchmark studies on model systems, inclu…

Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer
https://arxiv.org/abs/2506.06490

Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches for simulating molecular polaritons is important for understanding their origins and properties. Herein, we present a hierarchy of first-principles methods to simulate the real-time dynamics of molecular polaritons in the strong coupling regime. These methods are based on real-time time-dependent density functional theo…

Binding energies of small interstellar molecules on neutral and charged amorphous solid water surfaces
Tobe Vorsselmans, Erik C. Neyts
https://arxiv.org/abs/2506.01431

Binding energies of small interstellar molecules on neutral and charged amorphous solid water surfaces
The interstellar medium (ISM) is all but empty. To date, more than 300 molecules have already been discovered. Because of the extremely low temperature, the gas-phase chemistry is dominated by barrierless exothermic reactions of radicals and ions. However, several abundant molecules and organic molecules cannot be produced efficiently by gas-phase reactions. To explain the existence of such molecules in the ISM, gas-surface interactions between small molecules and dust particles covered with am…

This https://arxiv.org/abs/2408.07958 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Simultaneous imaging of vibrational, rotational, and electronic wave packet dynamics in a triatomic molecule
Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our ability to monitor and understand these dynamics is crucial for molecular physics, physical chemistry, and photobiology. However, characterizing this complex motion represents a significant challenge when different degrees of freedom are strongly coupled. In thi…

Schr\"odinger equation with Pauli-Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bond
A. E. Sitnitsky
https://arxiv.org/abs/2506.07733

Schrödinger equation with Pauli-Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bond
A solution of the two-dimensional Schrödinger equation with Pauli-Fierz Hamiltonian and trigonometric double-well potential is obtained within the framework of the first-order of adiabatic approximation. The case of vibrational strong coupling is considered which is pertinent for polariton chemistry and (presumably) for enzymatic hydrogen transfer. We exemplify the application of the solution by calculating the proton transfer rate constant in the hydrogen bond of the Zundel ion ${\rm{H_5O_2^{…

The exchange-correlation dipole moment dispersion method
Kyle R Bryenton, Erin R Johnson
https://arxiv.org/abs/2506.02352 https://arx…

The exchange-correlation dipole moment dispersion method
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale systems. Here, we introduce a new physics-guided XDM variant, termed the exchange-correlation dipole moment (XCDM) model, which supplements XDM with same- and opposite-spin dynamical correlation terms, substantially improving accuracy for molecular $C_6$ dispersion …

This https://arxiv.org/abs/2505.13621 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms
Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer met…

This https://arxiv.org/abs/2505.13394 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application to large molecules and extended materials. Quantum embedding offers a promising solution by partitioning complex systems into manageable subsystems. In this review, we highlight recent advances in multireference density matrix embedding and localized active s…

This https://arxiv.org/abs/2412.11569 has been replaced.
initial toot: https://mastoxiv.page/@ar…

The dark side of the forces: assessing non-conservative force models for atomistic machine learning
The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous enforcement of symmetry and conservation laws has traditionally been considered essential. For this reason, interatomic forces are usually computed as the derivatives of the potential energy, ensuring energy conservation. Several recent works have questioned…

This https://arxiv.org/abs/2505.22402 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Machine-Learned Potentials for Solvation Modeling
Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions and unfavorable computational scaling of first-principles treatment with system size. Machine-learned potentials (MLPs) have recently emerged as efficient surrogates for quantum chemistry methods, offering first-principles accuracy at greatly reduced computa…

Machine-Learned Potentials for Solvation Modeling
Roopshree Banchode, Surajit Das, Shampa Raghunathan, Raghunathan Ramakrishnan
https://arxiv.org/abs/2505.22402

Machine-Learned Potentials for Solvation Modeling
Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions and unfavorable computational scaling of first-principles treatment with system size. Machine-learned potentials (MLPs) have recently emerged as efficient surrogates for quantum chemistry methods, offering first-principles accuracy at greatly reduced computa…