Understanding the Density Maximum of Water with Machine Learned PotentialsAfter melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 C. For nearly a century, this phenomenon has been…Yizhi Song, Renxi Liu, Chunyi Zhang et al.·Mar 29, 2026SaveLearn
ADEPT-PolyGraphMT: Automated Molecular Simulation and Multi-Task Multi-Fidelity Machine Learning for Polymer Property Generation and PredictionThe discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple properties. In this…Sobin Alosious, Yuhan Liu, Jiaxin Xu et al.·Mar 28, 2026SaveLearn
A theoretical and experimental assessment of adiabatic losses in force-gradient-detected magnetic resonance of nitroxide spin labelsWe recently introduced a new theoretical description of Landau--Zener--St\"uckelberg--Majorana (LZSM) transitions that accounts for both adiabatic and spin-dephasing losses during sweeps through…Michael C. Boucher, Peter Sun, Eric W. Moore et al.·Mar 28, 2026SaveLearn
Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1Predicting how protein mutations affect drug binding remains a major challenge, particularly when the mutations are distal from the binding site. In this study, we introduce a coupled simulation…William Dawson, Louis Beal, Marco Zaccaria et al.·Mar 27, 2026SaveLearn
Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR SpectroscopyPer- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak interaction with water…Maximilian R. Becker, Ruben Cruz, Kenichi Ataka et al.·Mar 27, 2026SaveLearn
Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral FormulationThe geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral…Yu Zhai, Youhao Shang, Jian Liu·Mar 27, 2026SaveLearn
Liquid structure adjacent to solid surfaces follows the superposition principleLiquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced…Qian Ai, Haiyi Wu, Lalith Krishna Samanth Bonagiri et al.·Mar 27, 2026SaveLearn
Controlling isomer population using a dual-oscillator infrared free-electron laserWe report on the control and characterization of the isomer population of ions inside superfluid helium nanodroplets, using two-color operation of a dual-oscillator infrared free-electron laser. The…América Y. Torres-Boy, Anoushka Ghosh, Myles B. T. Osenton et al.·Mar 27, 2026SaveLearn
A Priori Sampling of Transition States with Guided DiffusionTransition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating them is challenging…Hyukjun Lim, Soojung Yang, Lucas Pinède et al.·Mar 26, 2026SaveLearn
Enabling ab initio geometry optimization of strongly correlated systems with transferable deep quantum Monte CarloA faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems.…P. Bernát Szabó, Zeno Schätzle, Frank Noé·Mar 26, 2026SaveLearn
Complementary Eigen-Zundel Interpretation Reconciles Thermodynamics and Spectroscopy of Excess Protons in Aqueous HF SolutionsAqueous solutions of HF and HCl behave very differently at intermediate concentrations: HCl dissociates completely, whereas HF remains only partially dissociated and forms bifluoride (HF2-). This…Louis Lehmann, Florian N. Brünig, Jonathan Scherlitzki et al.·Mar 26, 2026SaveLearn
A sustainable photocatalytic pathway for concurrent hydrogen and value-added chemical production utilizing microalgae as bio-scavenger in waterMicroalgae are an abundant bioorganic material source and play a significant role in life on Earth by conducting photosynthesis for carbon dioxide (CO2) capture and its conversion to oxygen (O2). In…Ho Truong Nam Hai, Augusto Ducati Luchessi, Kaveh Edalati·Mar 26, 2026SaveLearn
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCFWe introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as…Rui Li, Xing Zhang, Qiming Sun et al.·Mar 25, 2026SaveLearn
Autotuning T-PaiNN: Enabling Data-Efficient GNN Interatomic Potential Development via Classical-to-Quantum Transfer LearningMachine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at…Vivienne Pelletier, Vedant Bhat, Daniel J. Rivera et al.·Mar 25, 2026SaveLearn
Electronic properties of the Radium-monochalcogenides RaX (X = O,S,Se) and RaO+/- ionsWe present a theoretical investigation on the electronic structure and properties of radium monochalcogenides, with chalcogens O, S, and Se, as well as the ionic species RaO +/-. Our approach…Mateo Londoño, Jesús Pérez-Ríos·Mar 25, 2026SaveLearn
Orientation Reconstruction of Proteins using Coulomb ExplosionsWe solve the orientation recovery of a tumbling protein in the gas phase from single-event measurements of the spatial positions of its ions after an X-ray laser induced explosion. We simulate…Tomas André, Alfredo Bellisario, Nicusor Timneanu et al.·Mar 25, 2026SaveLearn
Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfacesNonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular…Xinwei Ji, Tomislav Begusic, Tao E. Li·Mar 25, 2026SaveLearn
Reconstruction of missing low-angle scattering in two-dimensional diffraction signalAnisotropic two-dimensional diffraction signals encode additional structural information, including atom-pair angular distributions, beyond conventional isotropic scattering. However, experimental…Yanwei Xiong, Martin Centurion·Mar 25, 2026SaveLearn
Collective Electronic Polarization Drives Charge Asymmetry at Oil-Water InterfacesWhy kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based…Gabriele Amante, Klaudia Mrazikova, Gabriele Centi et al.·Mar 25, 2026SaveLearn
KANEL: Kolmogorov-Arnold Network Ensemble Learning Enables Early Hit Enrichment in High-Throughput Virtual ScreeningMachine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications,…Pavel Koptev, Nikita Krainov, Konstantin Malkov et al.·Mar 25, 2026SaveLearn
Spectral convergence of sum-of-Gaussians tensor neural networks for many-electron Schr\"odinger equationWe present an improved version of the sum-of-Gaussians tensor neural network (SOG-TNN) architecture for solving many-electron Schr\"odinger equation for one-dimensional soft-Coulomb systems. Model…Teng Wu, Qi Zhou, Huangjie Zheng et al.·Mar 25, 2026SaveLearn
Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motionPrevious research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the…Mateo Rodríguez, José Campos-Martínez, Marta I. Hernández·Mar 25, 2026SaveLearn
Reaching for the performance limit of hybrid density functional theory for molecular chemistryDensity functional theory (DFT) offers an exceptional balance between accuracy and efficiency, but practical density functional approximations face an unavoidable trade-off among simplicity,…Jiashu Liang, Martin Head-Gordon·Mar 24, 2026SaveLearn
Vectorial Imaging of the Photodissociation of 2-Bromobutane Oriented via Hexapolar State SelectionMolecular orientation techniques are becoming available in the study of elementary chemical processes, in order to highlight those structural and dynamical properties that would be concealed by…Masaaki Nakamura, Po-Yu Tsai, Shiun-Jr Yang et al.·Mar 24, 2026SaveLearn
Ab Initio Simulation of Femtosecond Time-Resolved Multi-Pulse Spectroscopies applied to the Heptazine·sH2O ComplexIn multi-dimensional time-resolved spectroscopic experiments, multiple (more than two) short laser pulses with variable pulse delay times are employed for the time-resolved exploration of the…Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke et al.·Mar 24, 2026SaveLearn