High-Order Response Functions with Duschinsky Coupling and Finite Temperature: Application to Two-Dimensional Resonance Raman SpectroscopyIn this work, we derive closed-form expressions for multi-time correlation functions underlying higher-order nonlinear spectroscopic response functions within the harmonic approximation. Our method…Luca Nils Philipp, Tomislav Begušić·Aug 4, 2026SaveLearn
TNASS: Tensor Network Active Space Selection with the Entanglement FeatureThe quality of multi-scale modelling techniques in molecular electronic structure calculations, such as embedding and subspace methods, relies upon the chosen active space. The automation of active…Angus Mingare, Isabelle Heuzé, Peter V. Coveney·Aug 4, 2026SaveLearn
Negative Differential Capacitance from Composition-Dependent Stern Capacitance in a Binary MixtureWe develop a thermodynamic theory of electric double layers in binary liquid mixtures by allowing the Stern-layer capacitance to depend on the local solvent composition. This coupling produces an…Yuki Uematsu·Aug 4, 2026SaveLearn
Generation and Characterization of Surface-Attached Ultrathin Liquid Sheets for Grazing-Incidence X-ray ScatteringCapturing the ultrafast structural dynamics that occur at the solid-liquid interface is key to understanding adsorption, desorption, diffusion, and aggregation processes in catalysis and interfacial…Yibo Wang, Daniel P. DePonte, Adi Natan·Aug 4, 2026SaveLearn
Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gapsThe high computational cost of periodic coupled-cluster theory has limited the density of Brillouin zone sampling, yielding finite-size errors that need to be removed by extrapolation. Here we report…Shuhang Li, Huanchen Zhai, Francesco A. Evangelista et al.·Aug 4, 2026SaveLearn
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistryWe extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical…Aditya Barman, Gregory H. Jones, Jan M. L. Martin·Aug 4, 2026SaveLearn
All molecules are entangled in the number of electrons following a general physical principleA physically motivated equation that determines the number of electrons of a molecule is proposed based on some generally accepted basic chemical knowledge. It permits a complete local definition of…Jing Kong·Aug 4, 2026SaveLearn
Cooling down trees for finite-temperature quantum dynamics: Purification within ML-MCTDHSimulating multidimensional quantum systems at finite temperature is inherently challenging as the system is no longer described by a single, pure-state wavefunction but by a density operator,…Niclas Krupp, Oriol Vendrell·Aug 3, 2026SaveLearn
Resolving Peak Shifting Effects in Real-Time Time-Dependent Orbital Propagation Methods Through Nonorthogonal ExpansionsSelf-consistent field real-time electronic structure methods are a powerful approach for modeling ultrafast processes but suffer from systematic errors in predicted transition energies, commonly…Matheus M. F. de Moraes, Lee M. Thompson·Aug 3, 2026SaveLearn
Adaptive Inference and Convergence of Free Energy Landscapes Using Non-parametric Bayesian Enhanced SamplingEnhanced sampling techniques are central to the study of statistically rare events in the computer modeling and simulation of molecular phenomena. In this work, we report the development and…Daisy Kamp, Sinai Lee, Ronald Phung et al.·Aug 3, 2026SaveLearn
A concentration-independent paradigm rendering weak interactions inherently quantifiableA vast class of weak, millimolar-affinity molecular interactions governs cellular function, yet their quantitative characterization has remained largely beyond conventional methods. For over a…Masahiko Yoshimura, Fuyuki Matsuda, Yoshiki Ikeda et al.·Aug 3, 2026SaveLearn
Experimental access to molarity's blind spot in macroscopic assaysChemical kinetics has long inferred local molecular behaviour through the flask-and-molarity pairing, where well-mixed concentrations serve as the experimental readout. Yet many biological reactions…Fuyuki Matsuda, Masahiko Yoshimura, Shiro Ikeda et al.·Aug 3, 2026SaveLearn
The Existence Regions for Transcomplex Recombination of Heavy Ions. Two-Dimensional Recombination Regions and Surroundings IndicesIn this paper, we examine transcomplex recombination RCs+ + Br- CsBr + R (R = Kr, Xe, Hg) for collision energies from 0.1 to 2.5 eV. Within the framework of the quasiclassical trajectory…V. M. Akimov, V. M. Azriel, E. V. Ermolova et al.·Aug 3, 2026SaveLearn
Committors and Reaction Rates from Trial Functions That Violate the Boundary ConditionsThe committor is the optimal reaction coordinate for a rare transition: it pinpoints the transition state and fixes the rate, and it governs events from protein folding to crystal nucleation. It…Magnus Petersen, Simon Lichtinger, Roberto Covino·Aug 3, 2026SaveLearn
Degradation of Proton Exchange Membrane Water Electrolyzers in Accelerated Stress Tests of Dynamic Load CyclingProton exchange membrane water electrolysis (PEMWE) is a promising technology for harnessing intermittent renewable energy. This study experimentally investigates the degradation of PEMWE under…Yunyi Zhang, Qingbo Gao, Jiawei Yang et al.·Aug 3, 2026SaveLearn
Post-Collision Thermal Excitation and Survival-Limited Cluster Growth in the Gas PhaseGas-phase cluster growth by monomer addition is commonly modeled as an isothermal process. We develop a survival-limited framework in which association produces a thermally excited cluster that may…Tomoya Tamadate, Christopher J. Hogan·Aug 3, 2026SaveLearn
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine LearningTwo-dimensional electronic spectroscopy (2DES) offers unique insights into the coupling between electronic and nuclear motion and dynamics, making it a key technique in diverse fields, including…Nicholas I. Hausman, Joseph Kelly, Michael S. Chen et al.·Aug 3, 2026SaveLearn
Reduced Density Matrix Functional Theory Across Molecules and Periodic Systems: Screening and Coupled OptimizationReduced density matrix functional theory (RDMFT) provides a rigorous framework for treating strong electron correlation, yet its application to periodic systems has long been hindered by two…Shuxin Pei, Neil Qiang Su·Aug 1, 2026SaveLearn
Spin dynamics and ortho-para conversion in H2O during the phase transition from gas to solid in external magnetic fieldsThe spin dynamics of water ice in the presence of external magnetic fields are investigated. The employed model is based on the approach introduced by Buntkowsky et al. [Z. Phys. Chem. 222, 1049…Chrysovalantis S. Kannis, Ralf Engels, Nicolas Faatz et al.·Aug 1, 2026SaveLearn
Graph Neural Network Predictions of Carbon 1s Binding Energies with Near-Experimental AccuracyGraph neural networks are promising architectures for fast, accurate and transferable predictions of core-electron binding energies, which depend on the local bond environment. Here we present a…Adam E. A. Fouda, Joshua Zhou, Rodrigo Ferreira et al.·Aug 1, 2026SaveLearn
MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics WorkflowsAccelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader…Nithishwer Mouroug Anand, Wei-Tse Hsu, Kyle Vaccaro et al.·Jul 31, 2026SaveLearn
Finite-Resolution Identifiability and Measurement Design for Molecular Conformer SpectroscopyConformer assignment is meaningful only when the measurement can distinguish the candidate structures. We formulate conformer spectroscopy as a measurement-model-dependent identifiability problem in…Megan Simons, Jonathan Washburn·Jul 31, 2026SaveLearn
Approaching Coupled Cluster Accuracy with Positive Semidefinite Vertex Corrected Self-EnergiesHedin's formalism of functional derivatives is the best-known method for systematically constructing correlated electronic theories, largely due to the success of its lowest-order self-energy…Yaroslav Pavlyukh, Fabien Bruneval, Arno Förster·Jul 31, 2026SaveLearn
An anharmonic liquid-entropy functional from the Mori-Zwanzig memory kernelWe utilize the Mori-Zwanzig memory kernel to separate the density of states of a liquid into gas, cage, and harmonic-solid components. The cage entropy is computed self-consistently as the…Ricardo Buarque, Mauro Gascon, Tod A. Pascal·Jul 31, 2026SaveLearn
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic ResponseOne of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo,…Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al.·Jul 31, 2026SaveLearn