X-ray Driven Trihydrogen Formation on Silica NanosurfacesThe trihydrogen cation (H3+) initiates the ion-molecule reactions that build molecular complexity in interstellar space. Whether its canonical formation reaction, $H2+ + H2…Samuel Sahel-Schackis, Adam Summers, Ritika Dagar et al.·Aug 6, 2026SaveLearn
Domain-Gated Latent Diffusion: Generative Inverse Design of HMX-Class Energetic Materials with First-Principles ValidationEnergetic materials power mining, demolition, propulsion and airbags, yet today's compounds were designed decades ago. A successor must combine high energy release, low sensitivity to accidental…Yehudit Aperstein, Alexander Apartsin·Aug 6, 2026SaveLearn
Physics-Guided Concentration Inference from Resistance Transients in a Mixed-Phase SnO-SnO2 Carbon Monoxide Sensor with p-n SwitchingThis work presents a physics-guided machine-learning framework for carbon monoxide concentration inference from experimentally measured resistance transients of a mixed-phase SnO-SnO2 material gas…Sani Biswas, Preetam Singh, Amit Kumar Gangwar·Aug 6, 2026SaveLearn
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISMMolecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation…Felipe Silva Carvalho, Steven Ramsey, George M. Giambaşu et al.·Aug 6, 2026SaveLearn
Ground-State Energy Estimation of HeH+, ArH+, and H2O via Sample-Based Quantum DiagonalizationAccurate ground-state energies are essential for understanding molecular structure, chemical bonding, and reaction energetics in quantum chemistry. In this work, we investigate the ground-state…Jubin Park, Chae-Hyun Yoon, Minkyu Lee et al.·Aug 5, 2026SaveLearn
Competing Energetics Govern Gas Permeation in Polymer of Intrinsic Microporosity (PIM) MembranesPolymer membranes, particularly polymers of intrinsic microporosity (PIMs), hold great promise for gas separation applications. However, the long-dominant solution-diffusion model, which treats the…Jianhao Qian, Ruoyu Wang, Menachem Elimelech·Aug 5, 2026SaveLearn
Next Generation of Ultra-Coarse-Graining: Self-Consistent Inference of Critical Internal StatesBottom-up coarse-graining expands the length and time scales accessible to molecular dynamics (MD) simulations, but information loss can hinder accurate representation of multistate phenomena in…Weizhi Xue, Xiao Shuai, Gregory A. Voth·Aug 5, 2026SaveLearn
Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical SimilarityMolecular representations are essential for the evaluation of molecular similarity and the development of structure-property relationships. Despite the known importance of 3D structure to determine…Jacob W. Toney, Ayleen Y. Farnood, Samir Darouich et al.·Aug 5, 2026SaveLearn
Computing Reaction and Activation Energies of Pericyclic Reactions using a Symmetry-Adapted VQE AlgorithmPericyclic reactions provide stringent tests for quantum simulations because their mechanisms are governed by orbital symmetry and involve correlated transition states. In this work, we employ the…Maitreyee Sarkar, Manikandan Paranjothy, Atul Kumar·Aug 5, 2026SaveLearn
Rotational-state-controlled dissociative ionization dynamics in CF2I2We investigated strong-field dissociative ionization of CF2I2 ensembles prepared in different initial rotational-state distributions using an electrostatic deflector. Pronounced changes…Nidin Vadassery, Ivo S. Vinklárek, Sebastian Trippel et al.·Aug 5, 2026SaveLearn
Time-resolved THz Stark spectroscopy of molecules in waterStark spectroscopy is a powerful method for probing molecular dipole moment changes, charge transfer dynamics, and polarizability under applied electric fields. Time-Resolved Terahertz Stark…Elnaz Zyaee, Vladislav Slama, Seyyed Jabbar Mousavi et al.·Aug 5, 2026SaveLearn
Reactivity of Ambident Nucleophiles in Magnetic Fields: a Combined Conceptual DFT and Current-DFT StudyThe influence of strong external magnetic fields (up to 0.30\,B0) on the electronic structure and reactivity of ambident nucleophiles is investigated using the nitrite and thiocyanate anions as…Bang C. Huynh, Meilani Wibowo-Teale, Andrew M. Wibowo-Teale et al.·Aug 5, 2026SaveLearn
Economised path integralsThe Hessian of the ring polymer spring potential in the standard Trotter path integral is a P× P symmetric circulant matrix with a centroid eigenvalue of zero. All such matrices commute and…Zezhu Zeng, David E. Manolopoulos·Aug 5, 2026SaveLearn
A variational hybrid continuous-variable discrete-variable quantum algorithm for adiabatic nuclear dynamicsGaussian wavepacket (GWP) methods are prevalent means of solving the nuclear time-dependent Schrodinger equation (TDSE) on classical computers. They consist of representing the nuclear wave function…Rami Gherib, Roya Radgohar, Anastasiia Pusenkova et al.·Aug 4, 2026SaveLearn
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