Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster TheoryThis work presents the automatic generation of analytic first derivatives of the energy for general coupled-cluster models using the tenpi toolchain. We report the first implementation of…Gabriele Fabbro, Jan Brandejs, Trond Saue·Apr 25, 2025SaveLearn
Magnetically Enhanced Fenton-Like Processes by Nanofibers: Real-Time Observation of Tetracycline Degradation in Pig Manure WastewaterThis study presents a novel approach for the degradation of tetracycline (TC) in pig manure wastewater using magnet-ite-based magnetic nanofibers (MNFs) as heterogeneous Fenton-like catalysts. The…Berta Centro Elía, Marco Antonio Morales, Vanina G. Franco et al.·Apr 25, 2025SaveLearn
Amending CALPHAD databases using a neural network for predicting mixing enthalpy of liquidsIn order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using…Clement Vincely, Amin Reiners-Sakic, Vedant Dave et al.·Apr 25, 2025SaveLearn
Large Language Models to Accelerate Organic Chemistry SynthesisChemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials and energy. Current…Yu Zhang, Yang Han, Shuai Chen et al.·Apr 25, 2025SaveLearn
Determining Molecular Ground State with Quantum Imaginary Time Evolution using Broken-Symmetry Wave FunctionThe Hartree-Fock (HF) wave function, commonly used for approximating molecular ground states, becomes nonideal in open shell systems due to the inherent multi-configurational nature of the wave…Pawan Sharma Poudel, Kenji Sugisaki, Michal Hajdušek et al.·Apr 25, 2025SaveLearn
Development of Exotic Harmonium Model to Investigate Electron-Positively Charged Particle Correlation in Two-Component Quantum SystemsThe problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy…Nahid Sadat Riyahi·Apr 25, 2025SaveLearn
Quantum simulation of CO2 chemisorption in an amine-functionalized metal-organic frameworkWe perform a series of calculations using simulated QPUs, accelerated by the NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framework (MOF), a…Jonathan R. Owens, Marwa H. Farag, Pooja Rao et al.·Apr 24, 2025SaveLearn
Self-consistent GW via conservation of spectral momentsWe expand on a recently introduced alternate framework for GW simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly…Oliver J. Backhouse, Marcus K. Allen, Charles C. J. Scott et al.·Apr 24, 2025SaveLearn
Compact Gaussian basis sets for stochastic DFT calculationsThis work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis…Marcel David Fabian, Eran Rabani, Roi Baer·Apr 23, 2025SaveLearn
Electronic Energy Singularities of Weakly H-bonded Ammonium DimerQuantum and molecular mechanics based electronic energy studies of weak H-bonded ammonium dimer show distinctive feature in energy profile when computed by different QM methods contrast to MM…Md Rejwan Ali·Apr 23, 2025SaveLearn
Response to Comment on "Non-Polaritonic Effects in Cavity-Modified Photochemistry": On the Importance of Experimental DetailsThis note responds to Schwartz and Hutchison's Comment (arXiv:2403.06001) on our article (DOI:10.1002/adma.202309393). We think differences have arisen not in the experimental results themselves but…Philip A. Thomas, William L. Barnes·Apr 23, 2025SaveLearn
Follow the MEP: Scalable Neural Representations for Minimum-Energy Path Discovery in Molecular SystemsCharacterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and…Magnus Petersen, Gemma Roig, Roberto Covino·Apr 23, 2025SaveLearn
Real-fluid behavior in rapid compression machines: Does it matter?Rapid compression machines (RCMs) have been extensively used to quantify fuel autoignition chemistry and validate chemical kinetic models. Historically, the analyses of experimental and modeling RCM…Mingrui Wang, S. Scott Goldsborough, Song Cheng·Apr 22, 2025SaveLearn
Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactionsIn this study, we investigate the effect of incorporating explicit dispersion interactions in the functional form of machine learning interatomic potentials (MLIPs), particularly in the Moment Tensor…Olga Chalykh, Dmitry Korogod, Ivan S. Novikov et al.·Apr 22, 2025SaveLearn
Prediction of CO2 reduction reaction intermediates and products on transition metal-doped r-GeSe monolayers:A combined DFT and machine learning approachThe electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy…Xuxin Kang, Wenjing Zhou, Ziyuan Li et al.·Apr 22, 2025SaveLearn
Transferable Learning of Reaction Pathways from Geometric PriorsIdentifying minimum-energy paths (MEPs) is crucial for understanding chemical reaction mechanisms but remains computationally demanding. We introduce MEPIN, a scalable machine-learning method for…Juno Nam, Miguel Steiner, Max Misterka et al.·Apr 21, 2025SaveLearn
Quantum Excitation Transfer in an Artificial Photosynthetic Light-Harvesting SystemWe analytically derive transfer probabilities and efficiencies for an artificial light-harvesting photosynthetic system, which consists of a ring coupled to a central acceptor. For an incident photon…Stephon Alexander, Roger Andrews, Oliver Fox et al.·Apr 21, 2025SaveLearn
Mitigating error cancellation in density functional approximations via machine learning correctionThe integration of machine learning (ML) with density functional theory has emerged as a promising strategy to enhance the accuracy of density functional methods. While practical implementations of…Zipeng An, JingChun Wang, Yapeng Zhang et al.·Apr 21, 2025SaveLearn
Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics SimulationsTraditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a…Aalim S. Abdullah, Yingze Wang, Maximilian F. S. J. Menger et al.·Apr 19, 2025SaveLearn
Kinetic rates calculation via non-equilibrium dynamicsThis study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By…Bruno Stegani, Riccardo Capelli·Apr 19, 2025SaveLearn
Laser-Synthesized Ligand-Free Cu Nanocatalysts in Electrochemical CO2 Reduction to MethaneElectrochemical CO2 reduction (eCO2R) represents a pivotal strategy for mitigating global carbon emissions while simultaneously converting renewable energy into storable chemical fuels. Copper-based…Taiping Ye, Artyom Lactionov, Islam Sozaev et al.·Apr 18, 2025SaveLearn
A new thermodynamic function for binary mixtures: the co-molar volumeWe have developed a new theory relating partial molar volumes of binary mixtures to the specific (Voronoi) volumes. A simple relation gives new insight into the physical meaning of partial molar…Kristian Polanco Olsen, Bjorn Hafskjold, Anders Lervik et al.·Apr 18, 2025SaveLearn
First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference SystemsWe extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are…Dominik Cieśliński, Michał Przybytek, Grzegorz Chałasiński et al.·Apr 18, 2025SaveLearn
The Use of Wigner Expansion and Path Integral Method for Quantum Correction of the Low-Order Spectral Moments and Collision-Induced Absorption ProfilesThis study aims at examination of the lower-order spectral moments in collision-induced absorption (CIA), taking the translational He-Ar band as an example. General quantum corrections for the zeroth…Daniil N. Chistikov, Artem A. Finenko·Apr 17, 2025SaveLearn
Separating orders of response in transient absorption and coherent multi-dimensional spectroscopy by intensity variationInterpretation of time-resolved spectroscopies such as transient absorption (TA) or two-dimensional (2D) spectroscopy often relies on the perturbative description of light-matter interaction. In many…Jacob J. Krich, Luisa Brenneis, Peter A. Rose et al.·Apr 17, 2025SaveLearn