Machine learning accelerated finite-field simulations for electrochemical interfacesElectrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical…Chaoqiang Feng, Bin Jiang·Jun 12, 2025SaveLearn
Transcorrelated Theory for Transition Metal AtomsWe benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides…Kristoffer Simula, Maria-Andreea Filip, Ali Alavi·Jun 12, 2025SaveLearn
Laser Guided Microbubble Lithography for Multilayer Biophotonic HeterostructuresThe fabrication of multilayered heterostructures is essential for advancing microelectronic and biosensing technologies. Conventional top-down manufacturing techniques are often cost-prohibitive and…Anand Dev Ranjan, Suyash Narayan Amzare, Subhrokoli Ghosh et al.·Jun 12, 2025SaveLearn
Correlative angstrom-scale microscopy and spectroscopy of graphite-water interfacesWater at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often…Lalith Krishna Samanth Bonagiri, Diana M. Arvelo, Fujia Zhao et al.·Jun 11, 2025SaveLearn
Heavier chalcogenofenchones for fundamental gas-phase studies of molecular chiralityMonoterpene ketones are frequently studied compounds that enjoy great popularity both in chemistry and in physics due to comparatively high volatility, stability, conformational rigidity and…Manjinder Kour, Denis Kargin, Eileen Döring et al.·Jun 11, 2025SaveLearn
QMCTorch: Molecular Wavefunctions with Neural Components for Energy and Force CalculationsIn this paper, we present results obtained using QMCTorch, a modular framework for real-space Quantum Monte Carlo (QMC) simulations of small molecular systems. Built on the popular deep learning…Nicolas Renaud·Jun 11, 2025SaveLearn
Richardson-Gaudin states of non-zero seniority II: Single-reference treatment of strong correlationStrongly correlated systems are well described as a configuration interaction of Slater determinants classified by their number of unpaired electrons. This treatment is however unfeasible. In this…Paul A. Johnson·Jun 11, 2025SaveLearn
Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption SpectroscopyL-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of…Samragni Banerjee, Run R. Li, Brandon C. Cooper et al.·Jun 10, 2025SaveLearn
Density dependent embedding potentials for piecewise exact densitiesFrozen Density Embedding Theory (FDET) [Wesolowski Phys. Rev. A 77, 012504 (2008)] provides the interpretation of the eigenvalue equations for an embedded N'-electron wavefunction, in…Tomasz Adam Wesolowski·Jun 10, 2025SaveLearn
Compact magnetic field cycling system with the range from nT to 9.4 T exemplified with 13C relaxation dispersion and SABRE-SHEATH hyperpolarizationWe present a compact magnetic field cycling system for high-resolution NMR spectrometers. The system enables the transfer of the sample from B0 field of 9.4 T to about nT and all fields in between…Josh P. Peters, Charbel D. Assaf, Jan-Bernd Hövener et al.·Jun 10, 2025SaveLearn
Recovering Exact Vibrational Energies Within a Phase Space Electronic Structure FrameworkIn recent years, there has been a push to go beyond Born-Oppenheimer theory and build electronic states from a phase space perspective, i.e. parameterize electronic states by both nuclear position(R)…Xinchun Wu, Xuezhi Bian, Jonathan Rawlinson et al.·Jun 9, 2025SaveLearn
Mixed platinum and zirconia powder as electrocatalyst for hydrogen evolution and oxidation reactionThe development of efficient and cost-effective bifunctional electrocatalysts for hydrogen-related technologies is crucial for the transition to sustainable energy. In this work, we present Pt@ZrO2…Simone Minelli, Manuel Iozzia, Claudio Piazzoni et al.·Jun 9, 2025SaveLearn
Schr\"odinger equation with Pauli-Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bondA solution of the two-dimensional Schr\"odinger equation with Pauli-Fierz Hamiltonian and trigonometric double-well potential is obtained within the framework of the first-order of adiabatic…A. E. Sitnitsky·Jun 9, 2025SaveLearn
The role of spin-orbit coupling and state-crossing topography in the non-radiative decay of Ir(III) complexesA pillar of our current understanding of the photoluminescence of Ir(III) complexes is the assumption that the population of triplet metal-centered states determines an efficient non-radiative decay…Ivan Soriano-Diaz, Ilya D. Dergachev, Sergey A. Varganov et al.·Jun 9, 2025SaveLearn
Scalable Neural Quantum State based Kernel Polynomial Method for Optical Properties from the First PrincipleVariational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states…Wei Liu, Rui-Hao Bi, Wenjie Dou·Jun 9, 2025SaveLearn
Mutual CorrelationQuantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a…Francesco A. Evangelista·Jun 9, 2025SaveLearn
Imaging transient molecular configurations in UV-excited diiodomethaneFemtosecond structural dynamics of diiodomethane (CH2I2) triggered by ultraviolet (UV) photoabsorption at 290 nm and 330 nm are studied using time-resolved coincident Coulomb explosion…Anbu Selvam Venkatachalam, Huynh Van Sa Lam, Surjendu Bhattacharyya et al.·Jun 8, 2025SaveLearn
One-Shot Simulation of Static Disorder in Quantum Dynamics with Equilibrium Initial State via Matrix Product State SamplingStatic disorder plays a crucial role in the electronic dynamics and spectroscopy of complex molecular systems. Traditionally, obtaining observables averaged over static disorder requires thousands of…Zhao Zhang, Jiajun Ren, Wei-Hai Fang·Jun 8, 2025SaveLearn
A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization PotentialWe report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF)…Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta·Jun 7, 2025SaveLearn
Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python ToolsThe PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly…Zhichen Pu, Qiming Sun·Jun 7, 2025SaveLearn
Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional TheoryNeural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relationships in classical…Runtong Pan, Xinyi Fang, Kamyar Azizzadenesheli et al.·Jun 7, 2025SaveLearn
Nearest neighbor permutation entropy detects phase transitions in complex high-pressure systemsUnderstanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems…Arthur A. B. Pessa, Leonardo G. J. M. Voltarelli, Lucio Cardozo-Filho et al.·Jun 6, 2025SaveLearn
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton DynamicsMolecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches for simulating…Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer·Jun 6, 2025SaveLearn
Reaction Dynamics for the [NNO] System from State-Resolved and Coarse-Grained ModelsThe dynamics for the NO(X2 ) + N(4S) N2(X1g+) + O(3P) reaction was followed in the 3A' electronic state using state-to-state (STS) and…Juan Carlos San Vicente Veliz, Sung Min Jo, Jingchun Wang et al.·Jun 6, 2025SaveLearn
High-Energy Reaction Dynamics of O3The high-temperature atom exchange and dissociation reaction dynamics of the O(3P) + O2(3g- ) system are investigated based on a new reproducing kernel-based representation of…JingChun Wang, Juan Carlos San Vicente Veliz, Meenu Upadhyay et al.·Jun 6, 2025SaveLearn