Gaussian basis sets for all-electron excited-state calculations of large moleculesWe introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting existing STO-3G,…Rémi Pasquier, Maximilian Graml, Jan Wilhelm·Aug 18, 2025SaveLearn
Visible-Light Photocatalytic Degradation of Cresols using Sustainable 3D-Printed Bi4O5I2-Hematite ScaffoldIn photocatalysis, the reusability limit of catalysts can contribute to secondary pollution, posing ecological risks. Addressing this, the present study explores the integration of additive…Akash Rawat, Raphael B. de Oliveira, Tapas Pal et al.·Aug 18, 2025SaveLearn
High-entropy oxide photocatalysts for green ammonia synthesis from nitrogen fixation in waterAmmonia, a critical chemical fertilizer and a potential hydrogen carrier, can be sustainably synthesized from atmospheric nitrogen and water under ambient conditions through photocatalysis. In this…Thanh Tam Nguyen, Jacqueline Hidalgo-Jimenez, Kaveh Edalati·Aug 18, 2025SaveLearn
Physics-Informed Electrochemical Model of Cathodic Corrosion in Alkaline MediaElectrochemical corrosion significantly reduces the durability of electrodes in water electrolyzers, adversely affecting hydrogen (H2) production and cell efficiency. Current theoretical models…Auronno Ovid Hussain, Abdul Ahad Mamun, Faysal Rahman et al.·Aug 17, 2025SaveLearn
Re-weighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particlesThe fermion sign problem constitutes one of the most fundamental obstacles in quantum many-body theory. Recently, it has been suggested to circumvent the sign problem by carrying out path integral…Tobias Dornheim, Pontus Svensson, Paul Hamann et al.·Aug 17, 2025SaveLearn
Load-Balanced Diffusion Monte Carlo Method with Lattice RegularizationAb initio quantum Monte Carlo (QMC) is a stochastic approach for solving the many-body Schr\"odinger equation without resorting to one-body approximations. QMC algorithms are readily parallelizable…Kousuke Nakano, Sandro Sorella, Michele Casula·Aug 16, 2025SaveLearn
Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation MethodIn our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave…Airi Kawasaki, Rei Oshima, Naoki Nakatani et al.·Aug 15, 2025SaveLearn
Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid ThemThe direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related methods. However, a…Ruiheng Song, Xiliang Gong, Hong-Zhou Ye·Aug 14, 2025SaveLearn
Performance of universal machine-learned potentials with explicit long-range interactions in biomolecular simulationsUniversal machine-learned potentials promise transferable accuracy across compositional and vibrational degrees of freedom, yet their application to biomolecular simulations remains underexplored.…Viktor Zaverkin, Matheus Ferraz, Francesco Alesiani et al.·Aug 14, 2025SaveLearn
Time-dependent density functional theory investigation of the formation of H3+ from alkanesThe formation of H3+ from ethane, propane, and butane dications was investigated with time-dependent density-functional theory (TDDFT) simulations. This approach offers the benefit of…C. Jiang, Samuel S. Taylor, Kedong Wang et al.·Aug 13, 2025SaveLearn
Toward the "platinum standard" of quantum chemistry on quantum computers: perturbative quadruple corrections in unitary coupled cluster theoryWe propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order effects of…Zachary W. Windom, Luke Bertels, Daniel Claudino et al.·Aug 13, 2025SaveLearn
Time delay as the origin of oscillations in anodic Si electrodissolutionSilicon is the most important semiconductor electrode with applications in photoelectrochemistry and sensor technology. Yet its electrochemistry exhibits many poorly understood phenomena, including…Yukiteru Murakami, Katharina Krischer·Aug 13, 2025SaveLearn
Ehrenfest Dynamics with Spontaneous LocalizationWe propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin-Percival quantum-state diffusion (QSD) equation. In…Anderson A. Tomaz, Rafael S. Mattos, Saikat Mukherjee et al.·Aug 13, 2025SaveLearn
Solution-corrected Constant Potential Model for CO2 Electrocatalysis in Ionic LiquidsThe selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical…Jikai Sun, Alejandro Gallegos, Runtong Pan et al.·Aug 12, 2025SaveLearn
Multiscale Modeling of Gas Adsorption and Surface Coverage in Thermocatalytic SystemsConventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the…Jikai Sun, Jianzhong Wu·Aug 12, 2025SaveLearn
Dynamical measurement of saturation vapor pressures below and above room temperatureWe report on the implementation of a dynamical method for the determination -- in an extended temperature range around room temperature -- of the saturation vapor pressure and enthalpy of…Mohsen Salimi, Andreas B. Pedersen, John E. V. Andersen et al.·Aug 12, 2025SaveLearn
Towards all-optical spin manipulation in single molecules: a refined region for locating a dark resonanceThe on-demand manipulation of triplet states in closed-shell single molecules is still out of reach due to a lack of information about the energy of those triplet states. Yet, the access to triplet…Robert Smit, Boleslaw Kozankiewicz, Michel Orrit·Aug 12, 2025SaveLearn
Steady-State Free Precession NMR in the Presence of Heteronuclear Couplings and Decoupling: More Than Meets the EyeFourier Transform (FT) has been a mainstay of analytical 13C and 15N NMR. On the other hand it has been shown that Steady State Free Precession (SSFP) experiments which depart from this scheme can,…Sundaresan Jayanthi, Zuzana Osifová, Mark Shif et al.·Aug 12, 2025SaveLearn
Macroscopic properties of high-harmonic generation from molecular ionsWe extend the existing framework of macroscopic HHG to combine it with high-accuracy ab initio calculations for molecules as microscopic input. This approach is applied to HHG spectra exhibiting…T Joyce, A. Jaron·Aug 12, 2025SaveLearn
Rigorous quantum calculations for atom-molecule chemical reactions in electric fields: from single to multiple partial wave regimesWe present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of the reaction…Timur V. Tscherbul, Roman V. Krems·Aug 12, 2025SaveLearn
OH--Enhanced Alkaline Hydrogen Evolution Reaction at the Au(111) ElectrodeThe hydrogen evolution reaction (HER) in alkaline media suffers from sluggish kinetics but the origin of the pH-dependent activity remains debated. This study investigates the role of hydroxide ions…Er-Fei Zhen, Tao-Qi Zong, Lang Qin et al.·Aug 11, 2025SaveLearn
MiqroForge: An Intelligent Workflow Platform for Quantum-Enhanced Computational ChemistryThe connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and…Jianan Wang, Wenbo Guo, Xin Yue et al.·Aug 11, 2025SaveLearn
O1NumHess: a fast and accurate seminumerical Hessian algorithm using only O(1) gradientsIn this work, we describe a new algorithm, O1NumHess, to calculate the Hessian of a molecular system by finite differentiation of gradients calculated at displaced geometries. Different from the…Bo Wang, Shaohang Luo, Zikuan Wang et al.·Aug 11, 2025SaveLearn
Nonparametric Reaction Coordinate Optimization with Histories: A Framework for Rare Event DynamicsRare but critical events in complex systems, such as protein folding, chemical reactions, disease progression, and extreme weather or climate phenomena, are governed by complex, high-dimensional,…Polina V. Banushkina, Sergei V. Krivov·Aug 10, 2025SaveLearn
Boltzmann Thermometry at Cryogenic Temperatures Exploiting Stark Sublevels in Er3+/Yb3+-Codoped Yttrium Oxide NanoparticlesThe development of reliable luminescent nanothermometers for cryogenic applications is essential for advancing quantum technologies, superconducting systems, and other fields that require precise,…Thomas Possmayer, Allison R. Pessoa, Jefferson A. O. Galindo et al.·Aug 10, 2025SaveLearn