Tootfinder

🍸 'Super alcohol' created in space-like lab reveals cosmic secrets
#chemistry

'Super alcohol' created in space-like lab reveals cosmic secrets
University of Hawaiʻi at Mānoa researchers in the Department of Chemistry have created a molecule once thought too unstable to exist called methanetetrol using extreme, space-like conditions. The discovery could reshape our understanding of chemistry in the universe and shed light on the complex reactions happening in deep space.

"Pop, soda or coke? The fizzy #history behind America’s favorite linguistic debate"
"A #chemistry professor, Benjamin Stillman, set up the first [Carbonated water] device in a drugstore in New Haven, Connecticut, in 1806."
Having grown up in the Midwest, I'm a "p…

Pop, soda or coke? The fizzy history behind America’s favorite linguistic debate
An expert in American dialects explains how a ‘health drink’ from the early 1800s spawned so many names and variations.

A Large Language Model for Chemistry and Retrosynthesis Predictions
Yueqing Zhang, Wentao Liu, Yan Zhang, Danyang Xiong, Jihang Zhai, Hao Hao, YuCheng Gu, HaiBo Yang, Shuanhu Gao, Lianrui Hu, Aimin Zhou, Xiao He
https://arxiv.org/abs/2507.01444

A Large Language Model for Chemistry and Retrosynthesis Predictions
Large language models (LLM) have achieved impressive progress across a broad range of general-purpose tasks, but their effectiveness in chemistry remains limited due to scarce domain-specific datasets and the demand for precise symbolic and structural reasoning. Here we introduce ECNU-ChemGPT(name after East China Normal University), a chemistry-specialized LLM engineered for deep chemical knowledge understanding and accurate retrosynthetic route planning. Our approach is distinguished by four …

Engineering NV Centers via Hydrogen-Driven Defect Chemistry in CVD Diamonds for Quantum Applications: NVHx Dissociations into NV, Origin of 468nm Center, and Cause of Brown Coloration
Mubashir Mansoor, Kamil Czelej, Sally Eaton-Maga\~na, Mehya Mansoor, R\"umeysa Salci, Maryam Mansoor, Taryn Linzmeyer, Yahya Sorkhe, Kyaw S. Moe, \"Omer \"Ozyildirim, Kouki Kitajima, Mehmet Ali Sarsil, Taylan Erol, G\"okay Hamamci, Onur Ergen, Adnan Kurt, Arya Andre Akhavan, Zuhal Er, …

Engineering NV Centers via Hydrogen-Driven Defect Chemistry in CVD Diamonds for Quantum Applications: NVHx Dissociations into NV, Origin of 468nm Center, and Cause of Brown Coloration
Achieving high NV center conversion efficiency remains a key challenge in advancing diamond-based quantum technologies. The generally accepted mechanism for NV formation is that irradiation-induced vacancies become mobile during annealing and are trapped by substitutional nitrogen. However, the suggested mechanism does not consider the presence and role of hydrogen in the diamond and its influence on the NV formation pathway. This is despite ab-initio calculations, which strongly suggest the fo…

Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku
Hongtao Xu, Zibo Wu, Mingzhen Li, Weile Jia
https://arxiv.org/abs/2506.23809

Large-scale Neural Network Quantum States for ab initio Quantum Chemistry Simulations on Fugaku
Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational tool, its training process incurs exponentially growing computational demands, becoming prohibitively expensive for large-scale molecular systems and creating fundamental scalability barriers for real-world applications. To address above challenges, we present \ours, a high-performance NQS training framework for \textit…

A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
Cong Fu, Yuchao Lin, Zachary Krueger, Wendi Yu, Xiaoning Qian, Byung-Jun Yoon, Raymundo Arr\'oyave, Xiaofeng Qian, Toshiyuki Maeda, Maho Nakata, Shuiwang Ji
https://arxiv.org/abs/2506.23008

A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials
Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic structures and predicting molecular properties, they are computationally expensive. Machine learning interatomic potentials (MLIPs) have emerged as promising surrogate models that aim to achieve DFT-level accuracy while enabling efficient large-scale atomistic simu…

Quantum Advantage in Computational Chemistry?
Hans Gundlach, Keeper Sharkey, Jayson Lynch, Victoria Hazoglou, Kung-Chuan Hsu, Carl Dukatz, Eleanor Crane, Karin Walczyk, Marcin Bodziak, Johannes Galatsanos-Dueck, Neil Thompson
https://arxiv.org/abs/2508.20972

Quantum Advantage in Computational Chemistry?
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by other disadvantages, such as error correction, processor speed, etc. To assess when quantum computing will be disruptive to computational chemistry, we compare a wide range of classical methods to quantum computational methods by extending the framework proposed…

Cowboys' newest weapon looking forward to showing NFL 'different version' https://cowboyswire.usatoday.com/story/sports/nfl/cowboys/2025/09/02/cowboys-wr-george-pickens-looking-to-show…

AI4DiTraRe: Building the BFO-Compliant Chemotion Knowledge Graph
Ebrahim Norouzi, Nicole Jung, Anna M. Jacyszyn, J\"org Waitelonis, Harald Sack
https://arxiv.org/abs/2509.01536

AI4DiTraRe: Building the BFO-Compliant Chemotion Knowledge Graph
Chemistry is an example of a discipline where the advancements of technology have led to multi-level and often tangled and tricky processes ongoing in the lab. The repeatedly complex workflows are combined with information from chemical structures, which are essential to understand the scientific process. An important tool for many chemists is Chemotion, which consists of an electronic lab notebook and a repository. This paper introduces a semantic pipeline for constructing the BFO-compliant Ch…

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…

Characterizing the Dynamics and Chemistry of Transiting Exoplanets with the Habitable World Observatory
Hannah R. Wakeford, Laura C. Mayorga, Joanna K. Barstow, Natasha E. Batalha, Ludmila Carone, Sarah L. Casewell, Theodora Karalidi, Tiffany Kataria, Erin M. May, Michiel Min
https://arxiv.org/abs/2506.22839

Characterizing the Dynamics and Chemistry of Transiting Exoplanets with the Habitable World Observatory
The primary scientific objective of this Habitable Worlds Observatory (HWO) Science Case Development Document (SCDD) is to measure planetary rotation rates of transiting exoplanets to determine the structure, composition, circulation, and aerosol properties of their planetary atmospheres. For this analysis, HWO would obtain spectroscopic phase curves for planets with orbital periods of 5 - 20+ days, to assess tidal locking radius assumptions. Extending phase curve studies out to longer orbital …

A clear WR3 in Miami? Malik Washington hoping chemistry with Tua pays off in big season https://www.espn.com/nfl/story/_/id/46078346/how-miami-malik-washington-developed-chemistry-tua-tagovailoa

Historical Contingencies Steer the Topology of Randomly Assembled Graphs
Cole Mathis, Harrison B. Smith
https://arxiv.org/abs/2507.00335 https://

Historical Contingencies Steer the Topology of Randomly Assembled Graphs
Graphs are used to represent and analyze data in domains as diverse as physics, biology, chemistry, planetary science, and the social sciences. Across domains, random graph models relate generative processes to expected graph properties, and allow for sampling from distinct ensembles. Here we introduce a new random graph model, inspired by assembly theory, and characterize the graphs it generates. We show that graphs generated using our method represent a diverse ensemble, characterized by a br…

Had to time shift-again as we were in transit back home from NYC. Now I’ve gone FT.
What a solid defensive performance from Kerkez. He was heavily criticized for a rough start to the season (and rightfully so), but I think he’s looked progressively in every match. Adaptation to a new team, new priorities, new chemistry. He was phenomenal yesterday in a tough assignment against Madueke. He won 5/5 ground duels, 2/4 aerial duels, had 5 clearances, and a blocked shot. Fantastic!

Bayesian perspectives for quantum states and application to ab initio quantum chemistry
Yannic Rath, Massimo Bortone, George H. Booth
https://arxiv.org/abs/2508.21729 https://…

Bayesian perspectives for quantum states and application to ab initio quantum chemistry
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a formidable challenge in the simulation of these systems, while predictive phenomena in this domain often also requires a demanding level of accuracy to inform chemical behavior. Efficient representations of the many-electron states of chemical systems are therefore al…

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…

ChemActor: Enhancing Automated Extraction of Chemical Synthesis Actions with LLM-Generated Data
Yu Zhang, Ruijie Yu, Jidong Tian, Feng Zhu, Jiapeng Liu, Xiaokang Yang, Yaohui Jin, Yanyan Xu
https://arxiv.org/abs/2506.23520

ChemActor: Enhancing Automated Extraction of Chemical Synthesis Actions with LLM-Generated Data
With the increasing interest in robotic synthesis in the context of organic chemistry, the automated extraction of chemical procedures from literature is critical. However, this task remains challenging due to the inherent ambiguity of chemical language and the high cost of human annotation required for developing reliable computer-aided extraction protocols. Here, we present ChemActor, a fully fine-tuned large language model (LLM), as a chemical executor to convert between unstructured experim…

ChemDFM-R: An Chemical Reasoner LLM Enhanced with Atomized Chemical Knowledge
Zihan Zhao, Bo Chen, Ziping Wan, Lu Chen, Xuanze Lin, Shiyang Yu, Situo Zhang, Da Ma, Zichen Zhu, Danyang Zhang, Huayang Wang, Zhongyang Dai, Liyang Wen, Xin Chen, Kai Yu
https://arxiv.org/abs/2507.21990

ChemDFM-R: An Chemical Reasoner LLM Enhanced with Atomized Chemical Knowledge
While large language models (LLMs) have achieved impressive progress, their application in scientific domains such as chemistry remains hindered by shallow domain understanding and limited reasoning capabilities. In this work, we focus on the specific field of chemistry and develop a Chemical Reasoner LLM, ChemDFM-R. We first construct a comprehensive dataset of atomized knowledge points to enhance the model's understanding of the fundamental principles and logical structure of chemistry. Then,…

Analyzing Common Electronic Structure Theory Algorithms for Distributed Quantum Computing
Grier M. Jones, Hans-Arno Jacobsen
https://arxiv.org/abs/2507.01902

Analyzing Common Electronic Structure Theory Algorithms for Distributed Quantum Computing
To move towards the utility era of quantum computing, many corporations have posed distributed quantum computing (DQC) as a framework for scaling the current generation of devices for practical applications. One of these applications is quantum chemistry, also known as electronic structure theory, which has been poised as a "killer application" of quantum computing, To this end, we analyze five electronic structure methods, found in common packages such as Tequila and ffsim, which can be easily…

Droplet growth, Ostwald's rule, and emergence of order in Fused in Sarcoma
Farkhad Maksudov (Department of Chemistry, The University of Texas at Austin), Mauro L. Mugnai (Institute of Soft Matter Synthesis and Metrology, Georgetown University, Washington), Laura Dominguez (Department of Chemistry, The University of Texas at Austin, Departamento de Fisicoquimica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Coyoacan, CDMX, Mexico), Dmitrii Makarov (Department of Che…

Droplet growth, Ostwald's rule, and emergence of order in Fused in Sarcoma
The low complexity domain of Fused in Sarcoma (FUS-LC consisting of 214 residues) undergoes phase separation, resulting in a dense liquid-like phase that forms early and slowly matures to reach ordered gel-like state on long time scales. Upon maturation, core-1, comprising of the 57 residues (39-95) in the N-terminus become structured, resulting in the formation of a non-polymorphic fibril. The truncated FUS-LC-C (residues 110-214) construct forms a fibril in which core-2 (residues 112-150) ado…

MolErr2Fix:Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
Yuyang Wu, Jinhui Ye, Shuhao Zhang, Lu Dai, Yonatan Bisk, Olexandr Isayev
https://arxiv.org/abs/2509.00063

MolErr2Fix:Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their robustness and reliability in scientific applications. To support more rigorous evaluation of LLMs in chemical reasoning, we present the MolErr2Fix benchmark, designed to assess LLMs on error detection and correction in molecular descriptions. Unlike existing be…

Three-dimensional Transport-induced Chemistry on Temperate sub-Neptune K2-18b, Part I: the Effects of Atmospheric Dynamics
Jiachen Liu, Duncan Christie, Jun Yang
https://arxiv.org/abs/2506.23891

Three-dimensional Transport-induced Chemistry on Temperate sub-Neptune K2-18b, Part I: the Effects of Atmospheric Dynamics
The low equilibrium temperatures of temperate sub-Neptunes lead to extremely long chemical timescales in their upper atmospheres, causing the abundances of chemical species to be strongly shaped by atmospheric transport. Here, we used a three-dimensional (3D) general circulation model involving a passive tracer to investigate the atmospheric circulation and 3D transport of temperate gas-rich sub-Neptunes, using K2-18b as an example. We model K2-18b as a synchronous or asynchronous rotator, expl…

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-…

"Simple #chemistry helps explain the origin of life, new study suggests" | WaPo (should be a gift link) #geology #biology

Simple chemistry helps explain the origin of life, new study suggests
Scientists have figured out how proteins may have been created on early Earth.

Raiders Assistant GM Brian Stark leans on chemistry and collaboration in helping shape the Silver and Black https://www.raiders.com/news/raiders-assistant-gm-brian-stark-leans-on-chemistry-and-collaboration-in…

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…

RIP Tom Lehrer, brilliant satirical songwriter.
I was introduced to him by my high school chemistry teacher via the Elements song, but one that resonates with me now is "Wernher Von Braun." Like all his songs, he released it to the public domain a few years ago:
https://tomlehrersongs.com/wernher-…

George Pickens and CeeDee Lamb already displaying strong chemistry https://insidethestar.com/george-pickens-and-ceedee-lamb-already-displaying-strong-chemistry

Unravelling the unique kinetic interactions between N2O and unsaturated hydrocarbons
Hongqing Wu, Guojie Liang, Tianzhou Jiang, Fan Li, Yang Li, Rongpei Jiang, Ruoyue Tang, Song Cheng
https://arxiv.org/abs/2509.02251

Unravelling the unique kinetic interactions between N2O and unsaturated hydrocarbons
The interaction between unsaturated hydrocarbons and N2O has attracted considerable attention in recent years due to their important roles as potential propellants for advanced propulsion systems e.g. NOFBX, key combustion intermediates in EGR systems, and as major pollutants and precursors in atmospheric chemistry. Although experimental studies and kinetic models have been developed to investigate its fuel chemistry, discrepancies remain between modeled and measured ignition delay times at low…

Atmospheric composition and circulation of the ultra-hot Jupiter WASP-121b with joint NIRPS, HARPS and CRIRES transit spectroscopy
Valentina Vaulato, Melissa J. Hobson, Romain Allart, Stefan Pelletier, Joost P. Wardenier, Hritam Chakraborty, David Ehrenreich, Nicola Nari, Michal Steiner, Xavier Dumusque, H. Jens Hoeijmakers, \'Etienne Artigau, Fr\'ed\'erique Baron, Susana C. C. Barros, Bj\"orn Benneke, Xavier Bonfils, Fran\c{c}ois Bouchy, Marta Bryan, Bruno L. Canto M…

Atmospheric composition and circulation of the ultra-hot Jupiter WASP-121b with joint NIRPS, HARPS and CRIRES+ transit spectroscopy
Ultra-hot Jupiters like WASP-121b provide unique laboratories for studying atmospheric chemistry and dynamics under extreme irradiation. Constraining their composition and circulation is key to tracing planet formation pathways. We present a comprehensive characterisation of WASP-121b using high-resolution transit spectroscopy from HARPS, NIRPS, and CRIRES+ across nine transits, complemented by five TESS sectors, two EulerCam light curves simultaneous with HARPS/NIRPS, and an extensive RV datas…

Deep Learning-Enabled Supercritical Flame Simulation at Detailed Chemistry and Real-Fluid Accuracy Towards Trillion-Cell Scale
Zhuoqiang Guo, Runze Mao, Lijun Liu, Guangming Tan, Weile Jia, Zhi X. Chen
https://arxiv.org/abs/2508.18969

Deep Learning-Enabled Supercritical Flame Simulation at Detailed Chemistry and Real-Fluid Accuracy Towards Trillion-Cell Scale
For decades, supercritical flame simulations incorporating detailed chemistry and real-fluid transport have been limited to millions of cells, constraining the resolved spatial and temporal scales of the physical system. We optimize the supercritical flame simulation software DeepFlame -- which incorporates deep neural networks while retaining the real-fluid mechanical and chemical accuracy -- from three perspectives: parallel computing, computational efficiency, and I/O performance. Our highly…

Patriots QB Drake Maye explains why it's 'different' playing with Stefon Diggs after last year's struggles

https://www.cbssports.com/nfl/news/…

Chunk Twice, Embed Once: A Systematic Study of Segmentation and Representation Trade-offs in Chemistry-Aware Retrieval-Augmented Generation
Mahmoud Amiri, Thomas Bocklitz
https://arxiv.org/abs/2506.17277

Chunk Twice, Embed Once: A Systematic Study of Segmentation and Representation Trade-offs in Chemistry-Aware Retrieval-Augmented Generation
Retrieval-Augmented Generation (RAG) systems are increasingly vital for navigating the ever-expanding body of scientific literature, particularly in high-stakes domains such as chemistry. Despite the promise of RAG, foundational design choices -- such as how documents are segmented and represented -- remain underexplored in domain-specific contexts. This study presents the first large-scale, systematic evaluation of chunking strategies and embedding models tailored to chemistry-focused RAG syst…

🎋 Nickel catalyst opens door to sustainable, branched hydrocarbon fuels
... normally these processes make straight-chained hydrocarbons
https://phys.org/news/2025-07-nickel-catalyst-door-sustainable-hydrocarbon.html

Nickel catalyst opens door to sustainable, branched hydrocarbon fuels
A research team led by Associate Professor Boon Siang Yeo from the Department of Chemistry at National University of Singapore (NUS) has developed a new way to turn carbon dioxide, a greenhouse gas, into valuable liquid hydrocarbons, which are the main components of fuels like gasoline and jet fuel.

You can always tell a set's got authentically good chemistry by its blooper/gag reel. 🤣

▶️ PEACEMAKER Season 1 Bloopers & Gag Reel (2022)
https://youtube.com/watch?v=KVsylnNwyD0&si=vU1wzKL9bUFF9yVm

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
C\'esar Feniou, Christopher Cherfan, Julien Zylberman, Baptiste Claudon, Jean-Philip Piquemal, Emmanuel Giner
https://arxiv.org/abs/2507.20583

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling of two-electron interactions. However, existing schemes employ uniform discretizations, so the resolution required to capture electron-nuclear cusps in high-density regions oversamples low-density regions, wasting computational resources. We address this by de…

Biocompatibility of Nanomaterials in Medical Applications
Marvellous Eyube, Courage Enuesueke, Marvellous Alimikhena
https://arxiv.org/abs/2507.22966 https://

Biocompatibility of Nanomaterials in Medical Applications
Biocompatibility is a critical factor in the application of nanomaterials in medical fields, as these materials must interact safely and effectively with biological systems to be viable for therapeutic and diagnostic use. This article investigates the biocompatibility of nanomaterials, focusing on their interactions with biological cells, tissues, and the immune system. Key properties such as surface chemistry, size, shape, and material composition are examined, as they significantly influence …

Raiders Assistant GM Brian Stark leans on chemistry and collaboration in helping shape the Silver and Black https://www.raiders.com/news/raiders-assistant-gm-brian-stark-leans-on-chemistry-and-collaboration-in…

BLIPs: Bayesian Learned Interatomic Potentials
Dario Coscia, Pim de Haan, Max Welling
https://arxiv.org/abs/2508.14022 https://arxiv.org/pdf/2508.14022

BLIPs: Bayesian Learned Interatomic Potentials
Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a data-scarce regime, both common scenarios in simulation-based chemistry. Moreover, MLIPs do not provide uncertainty estimates by construction, which are fundamental to guide active learning pipelines and to ensure the accuracy of simulation results compared …

🇺🇦 Auf radioeins läuft...
The Drums:
🎵 Body Chemistry
#NowPlaying #TheDrums
https://wearethedrums.bandcamp.com/track/body-chemistry
https://open.spotify.com/track/1mzWPrPU2W3UuWhsb1hqxg

Molecules and Chemistry in Red Supergiants
Lucy M. Ziurys, Anita M. S. Richards
https://arxiv.org/abs/2507.15968 https://arxiv.org/pd…

Molecules and Chemistry in Red Supergiants
The envelopes of Red Supergiants (RSGs) have a unique chemical environment not seen in other types of stars. They foster an oxygen-rich synthesis but are tempered by sporadic and chaotic mass loss, which distorts the envelope and creates complex outflow sub-structures consisting of knots, clumps, and arcs. Near the stellar photosphere, molecules and grains form under approximate LTE conditions, as predicted by chemical models. However, the complicated outflows appear to have distinct chemistrie…

Halogen abundance evidence for the formation and metasomatism of the primary lunar crust: #moon –> new clues about formation.

ChemLog: Making MSOL Viable for Ontological Classification and Learning
Simon Fl\"ugel, Martin Glauer, Till Mossakowski, Fabian Neuhaus
https://arxiv.org/abs/2507.13987

ChemLog: Making MSOL Viable for Ontological Classification and Learning
Despite its prevalence, in many domains, OWL is not expressive enough to define ontology classes. In this paper, we present an approach that allows to use monadic second-order formalisations for ontology classification. As a case study, we have applied our approach to 14 peptide-related classes from the chemistry ontology ChEBI. For these classes, a monadic second-order logic formalisation has been developed and applied both to ChEBI as well as to 119 million molecules from the chemistry databa…

Understanding and Controlling V-Doping and S-Vacancy Behavior in Two-Dimensional Semiconductors- Toward Predictive Design
Shreya Mathela (Department of Chemistry, The Pennsylvania State University), Zhuohang Yu (Department of Materials Science and Engineering, The Pennsylvania State University), Zachary D. Ward (Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute), Nikalabh Dihingia (Department of Chemistry, The Pennsylvania State University), Alex Sr…

Understanding and Controlling V-Doping and S-Vacancy Behavior in Two-Dimensional Semiconductors- Toward Predictive Design
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and quantum technologies. However, doping efficiency and outcomes in these materials are strongly influenced by the complex interactions between introduced dopants and intrinsic defects, particularly sulfur vacancies. This coupling between dopants and defects ca…

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
Xinglong Zhang, Huiwen Tan, Jingyi Liu, Zihan Li, Lewen Wang, Benjamin W. J. Chen
https://arxiv.org/abs/2508.20042

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation, submission, execution, results analysis, and visualization, CHEMSMART addresses the inefficiencies of manual workflow management in computational chemistry by ensuring seamless interoperability with quantum chemistry packages and cheminformatics platforms. It…

I didn't take A-level chemistry back when I was a teenager, so playing catch-up... the equilibrium bond angles in sp² and sp³ hybridized bonds make shapes that tesselate nicely (regular hexagonal prisms and regular tetrahedra respectively) to form crystalline solids. But that didn't have to be the case, did it? Is that one of the anthropic coincidences cosmologists get exercised about? #Chemistry

Fine-tuning the complex organic molecule formation: sulfur and CO ice as regulators of surface chemistry
D. Navarro-Almaida, A. Taillard, A. Fuente, P. Caselli, R. Mart\'in-Dom\'enech, J. J. Miranzo-Pastor
https://arxiv.org/abs/2507.17595

Fine-tuning the complex organic molecule formation: sulfur and CO ice as regulators of surface chemistry
Grain-surface chemistry plays a crucial role in the formation of molecules of astrobiological interest, including H$_{2}$S and complex organic molecules (COMs). They are commonly observed in the gas phase toward star-forming regions, but their detection in ices remains limited. Combining gas-phase observations with chemical modeling is therefore essential for advancing our understanding of their chemistry. In this paper we investigate the factors that promote or hinder molecular complexity comb…

Control of polarization and polar chiral textures in BiFeO$_3$ by epitaxial strain and interfacial chemistry
Elzbieta Gradauskaite, Natascha Gray, Quintin N. Meier, Marta D. Rossell, Morgan Trassin
https://arxiv.org/abs/2508.20930

Control of polarization and polar chiral textures in BiFeO$_3$ by epitaxial strain and interfacial chemistry
The balance between interfacial chemistry, electrostatics, and epitaxial strain plays a crucial role in stabilizing polarization in ferroelectric thin films. Here, we bring these contributions into competition in BiFeO$_3$ (BFO) thin films grown on the charged-surface-terminated La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO)-buffered NdGaO$_3$ (001) substrates. The large anisotropic compressive strain from the substrate promotes the formation of ferroelectric domains despite the expected stabilization of a…

🚭 High-purity green hydrogen with very low tar from biomass, with chemical looping gasification
#energy #hydrogen #biomass

High-purity green hydrogen with very low tar from biomass, with chemical looping gasification
A promising industrial process can turn crushed sugar cane waste into green hydrogen far more efficiently than previously thought, shows a SECLG process simulation from the University of Johannesburg. The study is published in Renewable Energy.

High-harmonic generation under electronic strong coupling: A time-dependent combined quantum electrodynamics/quantum chemistry study
Paul A. Albrecht, Eric W. Fischer, Tillmann Klamroth, Peter Saalfrank
https://arxiv.org/abs/2507.21687

High-harmonic generation under electronic strong coupling: A time-dependent combined quantum electrodynamics/quantum chemistry study
The creation of light-matter hybrid states, polaritons, in a cavity offers new intriguing opportunities to manipulate the electronic structure and electron dynamics of atoms and molecules. Here, we investigate the effect of electronic strong coupling (ESC) between atoms or molecules and field modes of a Fabry-Pérot cavity on High-Harmonic Generation (HHG) spectra within a theoretical model study. We assume that the atom or molecule is driven by an intense classical laser field, giving rise to …

Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
Ziyan Ye, Eric R. Heller, Dong H. Zhang, Jeremy O. Richardson, Wei Fang
https://arxiv.org/abs/2507.01151

Instanton Theory for Nonadiabatic Tunneling through Near-Barrier Crossings
Many reactions in chemistry and biology involve multiple electronic states, rendering them nonadiabatic in nature. These reactions can be formally described using Fermi's golden rule (FGR) in the weak-coupling limit. Nonadiabatic instanton theory presents a semiclassical approximation to FGR, which is directly applicable to molecular systems. However, there are cases where the theory has not yet been formulated. For instance, in many real-world reactions including spin-crossover or proton-coupl…

On the complex zeros of the wavefunction
Sacha Cerf, Clara Wassner, Jack Davis, Francesco Arzani, Ulysse Chabaud
https://arxiv.org/abs/2507.23468 https://a…

On the complex zeros of the wavefunction
The Schrödinger wavefunction is ubiquitous in quantum mechanics, quantum chemistry, and bosonic quantum information theory. Its zero-set for fermionic systems is well-studied and central for determining chemical properties, yet for bosonic systems the zero-set is less understood, especially in the context of characterizing non-classicality. Here we study the zeros of such wavefunctions and give them a novel information-theoretic interpretation. Our main technical result is showing that the wav…

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…

Raiders QB Geno Smith and WR Tre Tucker are growing their chemistry at the right time https://raiderswire.usatoday.com/story/sports/nfl/raiders/2025/08/14/raiders-qb-geno-smith-and-wr-tre-tucker-a…

Photonic obstructed atomic insulator
Hongyu Chen
https://arxiv.org/abs/2506.23713 https://arxiv.org/pdf/2506.23713

Photonic obstructed atomic insulator
Topological quantum chemistry (TQC) classifies the topological phases by real-space invariant in which obstructed atomic insulators belong to the trivial case but sometimes show the feature of higher-order topological insulator. Here, for a two-dimensional magnetic photonic obstructed atomic insulator, we show that the emergence of corner states is associate with the Wyckoff positions. In such a square lattice with four +M elements and four -M elements, corner states appears when the superlatti…

Amortized Sampling with Transferable Normalizing Flows
Charlie B. Tan, Majdi Hassan, Leon Klein, Saifuddin Syed, Dominique Beaini, Michael M. Bronstein, Alexander Tong, Kirill Neklyudov
https://arxiv.org/abs/2508.18175

Amortized Sampling with Transferable Normalizing Flows
Efficient equilibrium sampling of molecular conformations remains a core challenge in computational chemistry and statistical inference. Classical approaches such as molecular dynamics or Markov chain Monte Carlo inherently lack amortization; the computational cost of sampling must be paid in-full for each system of interest. The widespread success of generative models has inspired interest into overcoming this limitation through learning sampling algorithms. Despite performing on par with conv…

Probing aqueous interfaces with spin defects
Alfonso Castillo, Gustavo R. Perez-Lemus, Mykyta Onizhuk, Giulia Galli
https://arxiv.org/abs/2507.01220 https:…

Probing aqueous interfaces with spin defects
Understanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial progress in surface sensitive spectroscopic techniques over the past decades, the microscopic properties of aqueous interfaces remain difficult to measure. Here we explore the use of noise spectroscopy to characterize interfacial properties, specifically of quantum sensors hosted in two-dimensional materi…

The JWST/MIRI view of the planetary nebula NGC 6302 I.: a UV irradiated torus and a hot bubble triggering PAH formation
Mikako Matsuura, Kevin Volk, Patrick Kavanagh, Bruce Balick, Roger Wesson, Albert A. Zijlstra, Harriet L. Dinerstein, Els Peeters, N. C. Sterling, Jan Cami, M. J. Barlow, Joel Kastner, Jeremy R. Walsh, L. B. F. M. Waters, Naomi Hirano, Isabel Aleman, Jeronimo Bernard-Salas, Charmi Bhatt, Joris Blommaert, Nicholas Clark, Olivia Jones, Kay Justtanont, F. Kemper, Kathlee…

The JWST/MIRI view of the planetary nebula NGC 6302 I.: a UV irradiated torus and a hot bubble triggering PAH formation
NGC 6302 is a spectacular bipolar planetary nebula (PN) whose spectrum exhibits fast outflows and highly ionized emission lines, indicating the presence of a very hot central star (~220,000 K). Its infrared spectrum reveals a mixed oxygen and carbon dust chemistry, displaying both silicate and polycyclic aromatic hydrocarbon (PAH) features. Using the JWST Mid-Infrared Instrument (MIRI) and Medium Resolution Spectrometer, a mosaic map was obtained over the core of NGC 6302, covering the waveleng…

NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin, Jun-Jie Wang, Fanjie Xu, Xiaohong Ji, Zhifeng Gao, Linfeng Zhang, Guolin Ke, Rong Zhu, Weinan E
https://arxiv.org/abs/2509.00640

NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures remains a labor-intensive and expertise-dependent process, particularly for complex or novel compounds. Although recent methods have been proposed for molecular structure elucidation, they often underperform in real-world applications due to inherent algorithm…

Chemistry Clicking For Raiders Starting Offensive Line https://www.si.com/nfl/raiders/las-vegas-jackson-powers-johnson-kolton-miller-pete-carroll-chip-kelly

JWST reveals cosmic ray dominated chemistry in the local ULIRG IRAS 07251$-$0248
G. Speranza, M. Pereira-Santaella, M. Ag\'undez, E. Gonz\'alez-Alfonso, I. Garc\'ia-Bernete, J. R. Goicoechea, M. Imanishi, D. Rigopoulou, M. G. Santa-Maria, N. Thatte
https://arxiv.org/abs/2506.17390

JWST reveals cosmic ray dominated chemistry in the local ULIRG IRAS 07251$-$0248
We analyze the ro-vibrational absorption bands of various molecular cations (HCO$^+$, HCNH$^+$, and N$_2$H$^+$) and neutral species (HCN, HNC, and HC$_3$N) detected in the JWST/MIRI MRS spectrum (4.9-27.9 $μ$m) of the local ultra luminous infrared galaxy (ULIRG) IRAS~07251$-$0248. We find that the molecular absorptions are blueshifted by 160 km s$^{-1}$ relative to the systemic velocity of the target. Using local thermal equilibrium (LTE) excitation models, we derive rotational temperatures ($…

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…

Provable Mixed-Noise Learning with Flow-Matching
Paul Hagemann, Robert Gruhlke, Bernhard Stankewitz, Claudia Schillings, Gabriele Steidl
https://arxiv.org/abs/2508.18122 https:/…

Provable Mixed-Noise Learning with Flow-Matching
We study Bayesian inverse problems with mixed noise, modeled as a combination of additive and multiplicative Gaussian components. While traditional inference methods often assume fixed or known noise characteristics, real-world applications, particularly in physics and chemistry, frequently involve noise with unknown and heterogeneous structure. Motivated by recent advances in flow-based generative modeling, we propose a novel inference framework based on conditional flow matching embedded with…

Replaced article(s) found for physics.chem-ph. https://arxiv.org/list/physics.chem-ph/new
[1/1]:
- A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatm...
Guillaume Thiam, Riccardo Rossi, Henrik Koch, Leonardo Belpass…

Molecular Tools for Non-Planar Surface Chemistry
Taleana Huff, Brandon Blue, Terry McCallum, Mathieu Morin, Damian G. Allis, Rafik Addou, Jeremy Barton, Adam Bottomley, Doreen Cheng, Nina M. \'Culum, Michael Drew, Tyler Enright, Alan T. K. Godfrey, Ryan Groome, Aru J. Hill, Alex Inayeh, Matthew R. Kennedy, Robert J. Kirby, Mykhaylo Krykunov, Sam Lilak, Hadiya Ma, Cameron J. Mackie, Oliver MacLean, Jonathan Myall, Ryan Plumadore, Adam Powell, Henry Rodriguez, Luis Sandoval, Marc Sav…

Molecular Tools for Non-Planar Surface Chemistry
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions post-molecular-attachment. Here, we enable subsequent reactions on Si(100) through selectively adsorbing 3D, silicon-specific "molecular tools". Following an activation step, the molecules present an out-of-plane radical that can function both to donate or accept molecular fragments,…

Lamar Jackson helping to find ways to bring the Ravens closer, grow chemistry https://www.espn.com/nfl/story/_/id/45569080/baltimore-ravens-qb-lamar-jackson-bonding-teammates

Universal Quantum Computational Spectroscopy on a Quantum Chip
Chonghao Zhai, Jinzhao Sun, Jieshan Huang, Jun Mao, Hongchang Bao, Siyuan Zhang, Qihuang Gong, Vlatko Vedral, Xiao Yuan, Jianwei Wang
https://arxiv.org/abs/2506.22418

Universal Quantum Computational Spectroscopy on a Quantum Chip
Spectroscopy underpins modern scientific discovery across diverse disciplines. While experimental spectroscopy probes material properties through scattering or radiation measurements, computational spectroscopy combines theoretical models with experimental data to predict spectral properties, essential for advancements in physics, chemistry, and materials science. However, quantum systems present unique challenges for computational spectroscopy due to their inherent complexity, and current quan…

Cowboys Headlines: Lamb, Pickens to be the NFL’s most dangerous duo https://cowboyswire.usatoday.com/story/sports/nfl/cowboys/2025/07/11/news-cowboys-building-offensive-identity-around-chemistry-a…

💩 A more climate-friendly way to produce nitrogen fertilizer
#chemistry

A more climate-friendly way to produce nitrogen fertilizer
Humanity has an insatiable appetite for ammonia: This substance is used to make fertilizer, which in turn is used in most modern agriculture. Until now, the Haber-Bosch process has been the method of choice for extracting nitrogen from the seemingly inexhaustible atmosphere and binding it in the form of ammonia. However, this method requires an extremely large amount of methane gas and energy.

Operational interpretation of the Stabilizer Entropy
Lennart Bittel, Lorenzo Leone
https://arxiv.org/abs/2507.22883 https://arxiv.org/pdf/2507.22883…

Operational interpretation of the Stabilizer Entropy
Magic-state resource theory is a fundamental framework with far-reaching applications in quantum error correction and the classical simulation of quantum systems. Recent advances have significantly deepened our understanding of magic as a resource across diverse domains, including many-body physics, nuclear and particle physics, and quantum chemistry. Central to this progress is the stabilizer Rényi entropy, a computable and experimentally accessible magic monotone. Despite its widespread adop…

The nanoscale molecular chemistry of outer solar system organic matter in asteroid Ryugu
Christian Vollmer, Demie Kepaptsoglou, Johannes Lier, Aleksander B. Mosberg, Quentin M. Ramasse
https://arxiv.org/abs/2506.16798

The nanoscale molecular chemistry of outer solar system organic matter in asteroid Ryugu
The analysis of biorelevant molecules in returned mission samples such as from the carbonaceous asteroid (162173) Ryugu is key to unravelling the role of extraterrestrial organics in the evolution of life. Coordinated analyses using minimally destructive techniques at the finest length-scales on pristine samples are particularly important. Here, we identify the chemical signature of unique globular and nitrogen-containing diffuse organic matter in asteroid Ryugu and map the distribution of thes…

Jackson Powers-Johnson Sounds Off on Raiders' OL Chemistry https://www.si.com/nfl/raiders/las-vegas-jackson-powers-johnson-dj-glaze-andre-james-thayer-munford

SPARCS -- combining radiation hydrodynamics with non-equilibrium metal chemistry in the SWIFT astrophysical code
Tsang Keung Chan, Alexander J. Richings, Tom Theuns, Yuankang Liu, Matthieu Schaller, Mladen Ivkovic
https://arxiv.org/abs/2508.13277

SPARCS -- combining radiation hydrodynamics with non-equilibrium metal chemistry in the SWIFT astrophysical code
We present SPARCS, which combines the moment-based radiative transfer method SPH-M1RT with the non-equilibrium metal chemistry solver CHIMES in the modern highly-parallel astrophysical code SWIFT. SPARCS enables on-the-fly radiation hydrodynamics simulations, with multi-frequency ultraviolet radiative transfer coupled with all ionisation states of 11 major elements, in the presence of dust, cosmic ray ionization and heating, and self-gravity. Direct radiation pressure on gas and dust is also ac…

Scalable Etch-Free Transfer of Low-Dimensional Materials from Metal Films to Diverse Substrates
Kentaro Yumigeta (Department of Materials Science & Engineering, University of Arizona, Tucson, Arizona, USA), Muhammed Yusufoglu (Department of Materials Science & Engineering, University of Arizona, Tucson, Arizona, USA), Mamun Sarker (Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska, USA), Rishi Raj (Department of Chemical Engineering and Materials Scienc…

Scalable Etch-Free Transfer of Low-Dimensional Materials from Metal Films to Diverse Substrates
Low-dimensional materials hold great promises for exploring emergent physical phenomena, nanoelectronics, and quantum technologies. Their synthesis often depends on catalytic metal films, from which the synthesized materials must be transferred to insulating substrates to enable device functionality and minimize interfacial interactions during quantum investigations. Conventional transfer methods, such as chemical etching or electrochemical delamination, degrade material quality, limit scalabil…

A 3D model simulation of hydrogen chloride photochemistry on Mars: Comparison with satellite data
Benjamin Benne (The University of Edinburgh, School of GeoSciences, UK, Centre for Exoplanet Science, University of Edinburgh, UK), Paul I. Palmer (The University of Edinburgh, School of GeoSciences, UK, Centre for Exoplanet Science, University of Edinburgh, UK), Benjamin M. Taysum (DLR, Germany), Kevin S. Olsen (Department of Physics, University of Oxford, UK, School of Physical Sciences,…

A 3D model simulation of hydrogen chloride photochemistry on Mars: Comparison with satellite data
HCl was detected in the Martian atmosphere by the NOMAD and ACS spectrometers aboard the ExoMars TGO. Photochemical models show that using gas-phase chemistry alone is insufficient to reproduce these data. Recent work has developed a heterogeneous chemical network within a 1D photochemistry model, guided by the seasonal variability in HCl. The aim of this work is to show that incorporating heterogeneous chlorine chemistry into a global 3D model of Martian photochemistry with conventional gas-ph…

Training Camp Notebook 8/5: Chemistry between Brock Bowers and Geno Smith continues to grow https://www.raiders.com/news/training-camp-notebook-8-5-chemistry-between-brock-bowers-and-geno-smith-continues-to-grow

An Ultraviolet Study of CO Chemistry in the Magellanic Clouds
Kirill Tchernyshyov, Jessica K. Werk, Julia Roman-Duval
https://arxiv.org/abs/2508.10996 https://

An Ultraviolet Study of CO Chemistry in the Magellanic Clouds
How does molecular cloud chemistry change with metallicity? In this work, we study the relation between molecular hydrogen ($H_2$) and carbon monoxide (CO) at $1/2$ and $1/5$ solar metallicity using ultraviolet absorption spectroscopy obtained as part of the UV Legacy Library of Young Stars as Essential Standards (ULLYSES) Hubble Space Telescope (HST) program. We determine CO column densities or upper limits for a sample of 50 lines of sight through the Large and Small Magellanic Clouds (LMC an…

🌞 Sunlight-activated material turns PFAS in water into harmless fluoride
#chemistry

Sunlight-activated material turns PFAS in water into harmless fluoride
Researchers at the University of Adelaide have developed a sunlight-activated material that can degrade per- and polyfluoroalkyl substances (PFAS) in water, breaking down the pollutant into harmless components, including fluoride. The work is published in the journal Small.

Training Camp Notebook 8/5: Chemistry between Brock Bowers and Geno Smith continues to grow https://www.raiders.com/news/training-camp-notebook-8-5-chemistry-between-brock-bowers-and-geno-smith-continues-to-grow

Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT
Archith Rayabharam, N. R. Aluru
https://arxiv.org/abs/2508.21325 https://

Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address these limitations, we develop a hybrid quantum-classical framework that integrates Multiconfigurational Self Consistent Field (MCSCF) with the Variational Quantum Eigensolver (VQE). Our initial benchmarks on water dissociation enabled the systematic optimizat…

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…

High-precision Quantum Phase Estimation on a Trapped-ion Quantum Computer
Andrew Tranter, Duncan Gowland, Kentaro Yamamoto, Michelle Sze, David Mu\~noz Ramo
https://arxiv.org/abs/2506.17207

High-precision Quantum Phase Estimation on a Trapped-ion Quantum Computer
Emergent quantum computing technologies are widely expected to provide novel approaches in the simulation of quantum chemistry. Despite rapid improvements in the scale and fidelity of quantum computers, high resource requirements make the execution of quantum chemistry experiments challenging. Typical experiments are limited in the number of qubits used, incur a substantial shot cost, or require complex architecture-specific optimization and error mitigation techniques. In this paper, we propos…

Shadow excited state molecular dynamics with the \DeltaSCF method
O. Jonathan Fajen (Department of Chemistry and PULSE Institute, Stanford University, SLAC National Accelerator Laboratory, Theoretical Division, Los Alamos National Laboratory), Oscar Gr\r{a}n\"as (Division of Materials Theory, Department of Physics and Astronomy, Uppsala University), Todd J. Mart\'inez (Department of Chemistry and PULSE Institute, Stanford University, SLAC National Accelerator Laboratory), Ande…

Shadow excited state molecular dynamics with the \DeltaSCF method
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of \DeltaSCF Kohn-Sham density functional theory, with demonstrations performed using self-consistent charge density functional tight binding (SCC-DFTB) theory. In this shadow ESMD approach, the approximate iterative solution to the exact potential in conventional ESMD is replaced by an exact single-step solution to an approxima…

Efficient Gaussian State Preparation in Quantum Circuits
Yichen Xie, Nadav Ben-Ami
https://arxiv.org/abs/2507.20317 https://arxiv.org/pdf/2507.20317…

Efficient Gaussian State Preparation in Quantum Circuits
Gaussian states hold a fundamental place in quantum mechanics, quantum information, and quantum computing. Many subfields, including quantum simulation of continuous-variable systems, quantum chemistry, and quantum machine learning, rely on the ability to accurately and efficiently prepare states that reflect a Gaussian profile in their probability amplitudes. Although Gaussian states are natural in continuous-variable systems, the practical interest in digital, gate-based quantum computers dem…

Investigating CO Adsorption on Cu(111) and Rh(111) Surfaces Using Machine Learning Exchange-Correlation Functionals
Xinyuan Liang, Renxi Liu, Mohan Chen
https://arxiv.org/abs/2507.21789

Investigating CO Adsorption on Cu(111) and Rh(111) Surfaces Using Machine Learning Exchange-Correlation Functionals
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a critical barrier in surface chemistry. While hybrid functionals such as HSE06 partially resolve this discrepancy, their prohibitive computational cost limits broader applications. We tackle this issue by adopting the Deep Kohn-Sham (DeePKS) method to train mac…

Unraveling the non-equilibrium chemistry of the temperate sub-Neptune K2-18 b
A. Y. Jaziri, O. Sohier, O. Venot, N. Carrasco
https://arxiv.org/abs/2507.14983

Unraveling the non-equilibrium chemistry of the temperate sub-Neptune K2-18 b
The search for habitable, Earth-like exoplanets faces major observational challenges due to their small size and faint signals. M-dwarf stars offer a promising avenue to detect and study smaller planets, especially sub-Neptunes-among the most common exoplanet types. K2-18 b, a temperate sub-Neptune in an M-dwarf habitable zone, has been observed with HST and JWST, revealing an H2-rich atmosphere with CH4 and possible CO2. Conflicting interpretations highlight the importance of non-equilibrium c…

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

Investigating the effects of local environment on nitrogen vacancies in high entropy metal nitrides
Charith R. DeSilva (Materials Science and Engineering Department, University of Illinois at Urbana-Champaign), Matthew D. Witman (Sandia National Laboratories, Livermore, CA), Dallas R. Trinkle (Materials Science and Engineering Department, University of Illinois at Urbana-Champaign)

Investigating the effects of local environment on nitrogen vacancies in high entropy metal nitrides
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high entropy nitrides with eight different metal species to build a predictive model of the nitrogen vacancy formation energy. We construct sets of supercells that maximize the number of unique nitrogen environments for a given chemistry, and then use density-functio…

Is the Full Power of Gaussian Boson Sampling Required for Simulating Vibronic Spectra Using Photonics?
Jan-Lucas Eickmann, Kai-Hong Luo, Mikhail Roiz, Jonas Lammers, Simone Atzeni, Cheeranjiv Pandey, Florian L\"utkewitte, Reza G. Shirazi, Benjamin Brecht, Vladimir V. Rybkin, Michael Stefszky, Christine Silberhorn
https://arxiv.org/abs…

Is the Full Power of Gaussian Boson Sampling Required for Simulating Vibronic Spectra Using Photonics?
Simulating vibronic spectra is a central task in physical chemistry, offering insight into important properties of molecules. Recently, it has been experimentally demonstrated that photonic platforms based on Gaussian boson sampling (GBS) are capable of performing these simulations. However, whether an actual GBS approach is required depends on the molecule under investigation. To develop a better understanding on the requirements for simulating vibronic spectra, we explore connections between …

Phosphates Reveal High pH Ocean Water on Enceladus
Christopher R. Glein, Ngoc Truong
https://arxiv.org/abs/2506.20937 https://arxiv.o…

Phosphates Reveal High pH Ocean Water on Enceladus
Enceladus offers our best opportunity for exploring the chemistry of an ocean on another world. Here, we perform geochemical modeling to show how the distribution of phosphate species found in ice grains from Enceladus's plume provides a very straightforward constraint on the pH of the host solution. The ratio of HPO$_4$/PO$_4$ species serves as a pH indicator. We find evidence of moderately alkaline water (pH 10.1-11.6)--significantly more alkaline than current estimates (~8-9) of the pH of En…

Raiders' Offensive is Going to Have to Build Chemistry Quick https://www.si.com/nfl/raiders/las-vegas-chip-kelly-alex-cappa-dj-glaze-pete-carroll

Quantum thermal state preparation for near-term quantum processors
Jerome Lloyd, Dmitry A. Abanin
https://arxiv.org/abs/2506.21318 https://

Quantum thermal state preparation for near-term quantum processors
Preparation of quantum thermal states of many-body systems is a key computational challenge for quantum processors, with applications in physics, chemistry, and classical optimization. We provide a simple and efficient algorithm for thermal state preparation, combining engineered bath resetting and modulated system-bath coupling to derive a quantum channel approximately satisfying quantum detailed balance relations. We show that the fixed point $\hatσ$ of the channel approximates the Gibbs sta…

Hybrid tensor network and neural network quantum states for quantum chemistry
Zibo Wu, Bohan Zhang, Wei-Hai Fang, Zhendong Li
https://arxiv.org/abs/2507.19276 https://

Hybrid tensor network and neural network quantum states for quantum chemistry
Neural network quantum states (NQS) have emerged as a powerful and flexible framework for addressing quantum many-body problems. While successful for model Hamiltonians, their application to molecular systems remains challenging for several reasons. In this work, we introduce three innovations to overcome some of the key limitations. (1) We propose two novel ansätzet hat hybridize tensor network and neural network states for addressing initialization challenges and enhancing the expressivity o…

Prediction of EDS Maps from 4DSTEM Diffraction Patterns Using Convolutional Neural Networks
Mridul Kumar, Yevgeny Rakita
https://arxiv.org/abs/2508.20657 https://

Prediction of EDS Maps from 4DSTEM Diffraction Patterns Using Convolutional Neural Networks
Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples. Four-dimensional scanning transmission electron microscopy (4D-STEM) captures detailed diffraction patterns across scanned regions, providing rich structural information, while energy dispersive X-ray spectroscopy (EDS) offers complementary chemical data. In this w…

Quantum State Preparation Of Multiconfigurational States For Quantum Chemistry
Gabriel Greene-Diniz, Georgia Prokopiou, David Zsolt Manrique, David Mu\~noz Ramo
https://arxiv.org/abs/2508.05390

Quantum State Preparation Of Multiconfigurational States For Quantum Chemistry
The ability to prepare states for quantum chemistry is a promising feature of quantum computers, and efficient techniques for chemical state preparation is an active area of research. In this paper, we implement and investigate two methods of quantum circuit preparation for multiconfigurational states for quantum chemical applications. It has previously been shown that controlled Givens rotations are universal for quantum chemistry. To prepare a selected linear combination of Slater determinant…

Chemistry on the Defensive Line Sets Up the Raiders Well https://www.si.com/nfl/raiders/las-vegas-malcolm-koonce-adam-butler-maxx-crosby-christian-wilkins

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…

Multi-QIDA method for VQE state preparation in molecular systems
Fabio Tarocco, Davide Materia, Leonardo Ratini, Leonardo Guidoni
https://arxiv.org/abs/2508.11270 https://

Multi-QIDA method for VQE state preparation in molecular systems
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm designed to estimate ground-state energies of molecular systems. Despite its promise, VQE faces challenges such as scalability issues, high circuit depths, and barren plateaus that ma…

SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum Chemistry
Marcus T. Lexander, Tor S. Haugland, Federico Rossi, Henrik Koch
https://arxiv.org/abs/2508.16342

SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum Chemistry
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization.jl is an open-source Julia package we have developed for working with automated electronic structure theory development. The code focuses on being user-friendly and extensible, allowing for easy use of both user- and pre-defined fermionic and/or bosonic operators, tensors, and orbital spaces. This allows the code to be used to efficiently investig…