A model for water transport in the membrane and an impedance spectroscopy study of the effect of relative humidity on PEM fuel cell parametersEffective water management is essential for the optimal performance of PEM fuel cells. We have developed an impedance model for liquid water transport through the membrane and coupled it with the…Andrei Kulikovsky, Tatyana Reshetenko·Jan 14, 2026SaveLearn
Development of a glow-discharge ion-trap instrument for measuring effective radiative-association rate coefficientsThe ability to directly measure radiative-association rate coefficients for reactions between ions and neutral molecules has long challenged chemical physics laboratories, yet radiative association…Darya Kisuryna, Sanjana Maheshwari, Santiago Lorenzi et al.·Jan 14, 2026SaveLearn
IEPDYN: Integral-equation formalism of population dynamicsWe propose the integral-equation formalism of population dynamics (IEPDYN) to describe the population dynamics of distinct configurational states. According to classical reaction dynamics theory, the…Kento Kasahara, Ryo Okabe, Chia-en A. Chang et al.·Jan 14, 2026SaveLearn
Developing a Machine-Learning Interatomic Potential for Non-Covalent Interactions in ProteinsMachine learning interatomic potentials (MLIPs) enable efficient modeling of molecular interactions with quantum mechanical (QM) accuracy. However, constructing robust and representative training…Lejia Zeng, Xintong Zhang, Yuchan Pei et al.·Jan 14, 2026SaveLearn
Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic StructuresIn transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the…Kasper F. Schaltz, Jonas Greiner, Filippo Lipparini et al.·Jan 13, 2026SaveLearn
Exciton-Exciton and Exciton-Photon Annihilation in Polaritonic SystemsStrong light--matter interactions forming hybrid quasiparticles termed polaritons can specifically tailor molecular photophysics. In this spirit, enhancing energy transport has recently been of…Luca Nils Philipp, Julian Lüttig, Roland Mitric·Jan 13, 2026SaveLearn
High-Resolution Infrared Spectroscopy and ASAP Analysis of Cyclopentadiene: The Vibrational Modes below 860 cm-1 and the 21 Mode at 961 cm-1The spectroscopic fingerprints of vibrationally excited states of astronomical molecules are interesting for multiple reasons. They are excellent temperature probes of the corresponding astronomical…Luis Bonah, Marie-Aline Martin-Drumel, Olivier Pirali et al.·Jan 13, 2026SaveLearn
Accelerating Density Fitting with Adaptive-precision and 8-bit Integer on AI AcceleratorsThe emergence of artificial intelligence (AI) accelerators like NVIDIA Tensor Cores offers new opportunities to speed up tensor-heavy scientific computations. However, applying them to quantum…Hua Huang, Wenkai Shao, Jeff Hammond·Jan 12, 2026SaveLearn
Dynamics of hyperpolarized nuclear spins at Zeeman-insensitive pointsAvoided crossing (LAC) transitions are central to spin-based precision measurements since they provide strong observability and field-perturbation insensitivity, but while observed commonly in…James Eills, Anushka Singh, Amir-Mahyar Teimoori et al.·Jan 12, 2026SaveLearn
Full symmetry-breaking of electronic and nuclear dynamics for low attosecond resolution of electronic chiralityAttosecond science is an emerging topic where chirality plays a central role. Here we demonstrate subjecting iodoacetylene, a geometrically achiral molecule, to a pair of simulated non-ionizing…Tianlv Xu, Jiawen Kong, Tianjing Zhou et al.·Jan 12, 2026SaveLearn
Electric field gradient in accurate quantum chemical calculationsThe electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs…Andrei Derevianko, U. C. Perera, Marek Krośnicki et al.·Jan 11, 2026SaveLearn
Ab Initio Characterization of C2H4N2 Isomers: Structures, electronic energies, spectroscopic parameters and formation pathwaysThis work presents a comprehensive theoretical investigation of key isomers of C2H4N2 using state-of-the-art quantum chemical methods. The objective is to characterize their molecular structures,…Oko Emmanuel Godwin, Natalia Inostroza, Diego Mardones et al.·Jan 11, 2026SaveLearn
Cation Dominated but Negatively Charged Na2SO4,aq-Graphene InterfacesThe distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the…Ademola Soyemi, Tibor Szilvasi·Jan 11, 2026SaveLearn
Quantum Simulations of Chemical Reactions: Achieving Accuracy with NISQ DevicesQuantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In…Maitreyee Sarkar, Lisa Roy, Akash Gutal et al.·Jan 10, 2026SaveLearn
Rotational Coherence Dominates Early-Time Dynamics and Produces Long-Time Revivals in the S2 State of AzuleneThe ultrafast dynamics of azulene have been debated for decades, with reported picosecond decay constants variously attributed to intramolecular vibrational redistribution (IVR), internal conversion,…Jie Zhan, Alexander K. Lemmens, Musahid Ahmed et al.·Jan 9, 2026SaveLearn
A Non Linear Spectral Graph Neural Network Simulator for More Stable and Accurate RolloutsMolecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their…Salman N. Salman, Sergey A. Shteingolts, Ron Levie et al.·Jan 9, 2026SaveLearn
Characterization of Strongly Hyperfine-split Protons by DNPDynamic nuclear polarization experiments use microwave irradiation to transfer the larger electron polarization to nuclear spins of interest, and thus enhance the NMR transitions above thermal…Gian-Marco Camenisch, Nino Wili, Gunnar Jeschke et al.·Jan 9, 2026SaveLearn
Stray Field NMR: a powerful method to measure dynamics at the millisecond scaleTransport properties in fluids and confined systems play a central role across a wide range of natural and technological contexts, from geology and environmental sciences to biology, energy storage,…Lafon Suzanne, Vedel Jeanne, Teynier Clara et al.·Jan 9, 2026SaveLearn
Implementation of Girsanov Reweighting in CP2KDynamical reweighting of path measures is a powerful approach for accurately evaluating slow molecular processes using modified potential energy surfaces used in enhanced sampling methods.…Sascha Jähnigen, Bettina G. Keller·Jan 8, 2026SaveLearn
Why Are Verdazyl Radicals Non-Emissive? An Experimental and Computational StudyVerdazyl radicals are a versatile class of air-stable organic radicals used in various applications, especially for their magnetic properties. Despite the development of a wide range of verdazyl…Alexandre Malinge, Pierre-Luc Thériault, Stéphane Kéna-Cohen·Jan 8, 2026SaveLearn
DMRG/FQ: a Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating ChargesWe present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic…Matteo Rinaldi, Chiara Sepali, Alicia Marie Kirk et al.·Jan 8, 2026SaveLearn
Theoretical investigation of non-F\"orster exciton transfer mechanisms in perylene diimide donor, phenylene bridge, and terrylene diimide acceptor systemsThe rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\"orster's…Lei Yang, Seogjoo J. Jang·Jan 8, 2026SaveLearn
SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture ChangeWe present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Lehtola, J. Chem.…Kshitijkumar A. Surjuse, Edward F. Valeev·Jan 7, 2026SaveLearn
Solvent Effects on Triplet Yields in BODIPY-Based PhotosensitizersWe employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models…Leonardo Coello Escalante, Thomas P. Fay, David T. Limmer·Jan 7, 2026SaveLearn
Toward Quantum-Aware Machine Learning: Improved Prediction of Quantum Dissipative Dynamics via Complex Valued Neural NetworksAccurately modeling quantum dissipative dynamics remains challenging due to environmental complexity and non-Markovian memory effects. Although machine learning provides a promising alternative to…Muhammad Atif, Arif Ullah, Ming Yang·Jan 7, 2026SaveLearn