Unraveling Surface Chemistry of irreversible reduction of iron oxides through the Time-Resolved APXPS and ChemometricsThis work presents a study on the application of Time-Resolved Ambient Pressure X-ray Photoelectron Spectroscopy (TR-APXPS) in association with chemometric techniques, specifically Principal…Mohammed Alaoui Mansouri, Manoj Ghosalya, Aidin Heidari et al.·Jan 21, 2026SaveLearn
Single-run determination of the saturation vapor pressure and enthalpy of vaporization/sublimation of a substance undergoing successive solid-solid and solid-liquid phase transitions: the case of N-methyl acetamideWe report on the dynamical measurement of the saturation vapor pressure of N-methyl acetamide in the temperature range -30 to 34. This is achieved by monitoring the pressure…Mohsen Salimi, Aurelien Dantan, Henrik B. Pedersen·Jan 21, 2026SaveLearn
Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with LightWe study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An…Yetmgeta Aklilu, Tiany Yang, Cody Covington et al.·Jan 20, 2026SaveLearn
Automated Analysis of DFT Output Files for Molecular Descriptor Extraction and Reactivity ModelingUnderstanding the relationship between molecular structure and chemical reactivity or properties is fundamental to rational molecular design. Linear free energy relationships (LFERs), particularly…Yu-Chien Huang, Dennis Chung-Yang Huang, Yun-Cheng Tsai·Jan 20, 2026SaveLearn
Cooperative Chemical Reactions in Optical Cavities: A Complex Interplay of Mode Hybridization, Timescale Balance, and Pathway InterferenceHarnessing strong light-matter interactions to control chemical reactions in confined electromagnetic fields offers a promising route toward deepening our understanding of chemical dynamics at the…Yaling Ke·Jan 20, 2026SaveLearn
Analysis of the Rankine attraction term in an equation of state based on the London dispersion forceThe attraction term in an equation of state for gases, -a c2, proposed by Rankine in 1854, is generally related to the London dispersion force via the equation for the second virial coefficient,…P. M. Biesheuvel·Jan 20, 2026SaveLearn
DDCCNet: Physics-enhanced Multitask Neural Networks for Data-driven Coupled-clusterWe present the data-driven coupled-cluster deep network (DDCCNet), a family of multitask, physics-enhanced deep learning architectures designed to predict coupled-cluster singles and doubles (CCSD)…P. D. Varuna S. Pathirage, Konstantinos D. Vogiatzis·Jan 20, 2026SaveLearn
Real-time visualization of plasmonic nanoparticle growth dynamics by high-speed atomic force microscopyPlasmonic nanoparticles generate strongly localized and enhanced light field through localized surface plasmon resonance, thereby playing a central role in plasmonics and nanophotonics. Because the…Fuma Wakabayashi, Kenta Tamaki, Feng-Yueh Chan et al.·Jan 20, 2026SaveLearn
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode AlignmentAccurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image…Rohit Goswami, Miha Gunde, Hannes Jónsson·Jan 19, 2026SaveLearn
onepot CORE -- an enumerated chemical space to streamline drug discovery, enabled by automated small molecule synthesis and AIThe design-make-test-analyze cycle in early-stage drug discovery remains constrained primarily by the "make" step: small-molecule synthesis is slow, costly, and difficult to scale or automate across…Andrei S. Tyrin, Brandon Wang, Manuel Muñoz et al.·Jan 18, 2026SaveLearn
Thermodynamic principles of emerging cryopreservation technologiesModern cryopreservation exists at the convergence of diverse disciplines--materials science, physical chemistry, mechanical engineering, biological engineering, etc.--and emerging technologies often…Matthew J. Powell-Palm, Anthony N. Consiglio·Jan 18, 2026SaveLearn
Learning to Dock: Geometric Deep Learning for Predicting Supramolecular Host-Guest ComplexesPredicting non-covalent host-guest recognition remains challenging due to the complex interplay of electrostatics, dispersion, and steric effects, and the limited transferability of existing docking…Zidi Wang, Tao Zhang, Muyao Yu et al.·Jan 18, 2026SaveLearn
Full Reaction Pathway Dynamics for Atmospheric Decomposition Reactions: The Photodissociation of H2COOBranching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels…Cangtao Yin, Markus Meuwly·Jan 17, 2026SaveLearn
Extension of the CIPSI-Driven CC(P;Q) Approach to Excited Electronic StatesWe extend the CIPSI-driven CC(P;Q) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the…Swati S. Priyadarsini, Karthik Gururangan, Piotr Piecuch·Jan 17, 2026SaveLearn
Towards accurate predictions of bond-selective fluorescence spectraVibrational-encoded fluorescence spectro-microscopies are emerging as powerful tools for studying molecular vibrations with the unparalleled sensitivity of fluorescence spectroscopy. We recently…Philip A. Kocheril, Ryan E. Leighton, Noor Naji et al.·Jan 17, 2026SaveLearn
Time-dependent density functional theory study of strong-field laser-induced coulomb explosion of the HCl dimerWe present a channel-resolved interpretation of laser-driven Coulomb explosion of the HCl dimer from an ensemble of trajectories. Three dominant outcomes are identified: a minor three-body channel…Chen Jiang, Cody L. Covington, Kalman Varga·Jan 16, 2026SaveLearn
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDAIncorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed,…Yashpal Singh, Juan E Peralta, Koblar Alan Jackson·Jan 16, 2026SaveLearn
Benchmarking foundation potentials against quantum chemistry methods for predicting molecular redox potentialsComputational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this…Yicheng Chen, Lixue Cheng, Yan Jing et al.·Jan 16, 2026SaveLearn
CO2 collision-induced line parameters for the 3 band of 12CH4 measured using a hard-collision speed-dependent line shape and the relaxation matrix formalismTen high resolution Fourier transform spectra of the pentad region near 3.3 μm of methane diluted in carbon dioxide at total pressures up to 800 hPa have been recorded at 296.5(5) K. Including a…Thibault Bertin, Jean Vander Auwera·Jan 15, 2026SaveLearn
Chemically decisive benchmarks on the path to quantum utilityProgress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges…Srivathsan Poyyapakkam Sundar, Vibin Abraham, Bo Peng et al.·Jan 15, 2026SaveLearn
OmniMol: Transferring Particle Physics Knowledge to Molecular Dynamics with Point-Edge TransformersWe present OmniMol, a state-of-the-art all-to-all transformer-based small molecule machine-learned interatomic potential (MLIP). OmniMol is built by adapting Omnilearned, a foundation model for…Ibrahim Elsharkawy, Vinicius Mikuni, Wahid Bhimji et al.·Jan 15, 2026SaveLearn
The Direct-Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods in Case of Non-Abelian Point GroupsWe demonstrate for the specific case of C3v how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to non-Abelian point…Malte Hellmann, Jürgen Gauss·Jan 15, 2026SaveLearn
Nonadiabatic couplings drive ultrafast, mode-selective intramolecular vibrational energy redistribution in flavinsFlavins are the chromophores in several blue-light-sensitive photoreceptor proteins and act as redox cofactors in many enzymes relevant for biological processes. Despite their biological relevance…Daniel Timmer, Krishan Kumar, Jan P. Götze et al.·Jan 15, 2026SaveLearn
Hybrid Quantum Algorithms for Computational Chemistry: Application to the Pyridine-Li ion ComplexAccurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms.…Fatemeh Ghasemi, Yousung Kang, Yukio Kawashima et al.·Jan 15, 2026SaveLearn
Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictionsThe molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models…Kadri Muuga, Lisanne Knijff, Chao Zhang·Jan 15, 2026SaveLearn