Double-hybrid density-functional theory with density-based basis-set correctionWe develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that,…Aurore Znaïda, Julien Toulouse·Jun 23, 2025SaveLearn
Partitioning the electronic wave function using deep variational Monte CarloWe propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ans\"atze based on generalized product functions. This approach effectively separates…Matěj Mezera, Paolo A. Erdman, Zeno Schätzle et al.·Jun 23, 2025SaveLearn
Resist the surface field: the H-bond network decides if water aligns at metal electrodesAt an electrode, water molecules align to the surface field upon voltage application. This initiates important electrochemical reactions, e.g., hydrogen and oxygen evolution reactions. Recently…Mohammed Bin Jassar, Wei-tao Liu, Simone Pezzotti·Jun 23, 2025SaveLearn
In situ 2D visualization of hydrogen entry into Zn-coated steels in NaCl solutions: Roles of Zn dissolution and potential distributionThe hydrogen entry behavior of a partially Zn-coated steel sheet in NaCl solutions was investigated employing a polyaniline-based hydrogenochromic sensor, electrochemical hydrogen permeation tests,…Hiroshi Kakinuma, Saya Ajito, Koki Okumura et al.·Jun 23, 2025SaveLearn
Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)Despite the wide use of first-principles calculations to elucidate catalytic reaction mechanisms, the reliability of the theory remains unknown for reactions that initiate with O2 adsorption, as…Shibghatullah Muhammady, Jun Haruyama, Shusuke Kasamatsu et al.·Jun 23, 2025SaveLearn
Controlling Effective Hamiltonians: Broadband Pulsed Dynamic Nuclear Polarization by Constrained Random Walk and Non-linear OptimizationWe present constrained random walk (cRW) and figure of merit (FOM) based non-linear optimization procedures for systematic design and fundamental understanding of magnetic resonance experiments…Anders B. Nielsen, Jose P. Carvalho, Nino Wili et al.·Jun 22, 2025SaveLearn
Sparse Infrared Spectroscopy for Detection of Volatile Organic CompoundsTo reduce the complexity of infrared spectroscopy hardware while maintaining performance, a data informed, task-specific, spectral collection approach termed Sparse Infrared Spectroscopy (SIRS) is…Mira Welner, Andre Hazbun, Thomas Beechem·Jun 22, 2025SaveLearn
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFTWe present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals…Kyle Chen, Barry Y. Li, Tucker Allen et al.·Jun 20, 2025SaveLearn
Master equation study of three-body recombination of nitrogen and oxygen in non-equilibrium hypersonic flowsThis work aims to study the energy transfer and recombination processes in N2(1Σ+g)+N(4Su) and O2(3Σ+g)+O$(3P2…Aakanksha Notey, Sung Min Jo, Marco Panesi·Jun 20, 2025SaveLearn
Single-Crystal NMR for 17O in Alanine EnantiomersSingle-crystal solid-state nuclear magnetic resonance (ssNMR) spectroscopy, which enables detailed analysis of the electronic structures of crystalline molecules, offers a unique opportunity to…Shiva Agarwal, Sungsool Wi, Jason Kitchen et al.·Jun 20, 2025SaveLearn
Coupled cluster method tailored by quantum selected configuration interactionWe present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a…Luca Erhart, Yuichiro Yoshida, Wataru Mizukami·Jun 20, 2025SaveLearn
A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, BenchmarkWe present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and…Amrita Manna, Achintya Kumar Dutta·Jun 20, 2025SaveLearn
Electrochemistry-Enhanced Dynamic Paths Sampling Unveiling Nuclear Quantum Effects in ElectrocatalysisProton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear quantum effects…Li Fu, Yifan Li, Menglin Sun et al.·Jun 20, 2025SaveLearn
Aufbau suppressed coupled cluster as a post-linear-response methodWe investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited states. We find…Trine Kay Quady, Harrison Tuckman, Eric Neuscamman·Jun 20, 2025SaveLearn
Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron IntegralsLeveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix…Hongji Gao, Xiangmin Jiao, Benjamin G. Levine·Jun 19, 2025SaveLearn
Defects at Play: Shaping the Photophysics and Photochemistry of IceThe mechanisms by which light interacts with ice and the impact of photo-induced reactions are central to our understanding of environmental, atmospheric and astrophysical processes. However, a…Marta Monti, Yu Jin, Gonzalo Díaz Mirón et al.·Jun 19, 2025SaveLearn
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFTComputing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational…Laura Grazioli, Yukuan Hu, Eric Cancès·Jun 19, 2025SaveLearn
Exact static linear response of excited states from ensemble density functional theoryFollowing a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in this paper the…Lucien Dupuy, Emmanuel Fromager·Jun 19, 2025SaveLearn
Extension of the CC(P;Q) Formalism to the Electron Attachment and Ionization Potential Equation-of-Motion Coupled-Cluster FrameworksWe combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC(P;Q) formalism. The resulting methodologies are used to…Karthik Gururangan, Stephen H. Yuwono, A. Eugene DePrince et al.·Jun 19, 2025SaveLearn
Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited statesIntensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magnetic dipole-allowed…Mariia Sapova, Chandan Kumar, Sahar Ashtari-Jafari et al.·Jun 19, 2025SaveLearn
Revisiting Sampling Strategies for Molecular GenerationSampling strategies in diffusion models are critical to molecular generation yet remain relatively underexplored. In this work, we investigate a broad spectrum of sampling methods beyond conventional…Yuyan Ni, Shikun Feng, Wei-Ying Ma et al.·Jun 19, 2025SaveLearn
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical DynamicsPhase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO)…Xuezhi Bian, Titouan Duston, Nadine Bradbury et al.·Jun 19, 2025SaveLearn
Intracluster ion-molecule reaction in quinoline and isoquinoline dimers under the influence of diverse ionizing radiationsThis work demonstrates the tendency of two model PANH isomers to dimerize under pure ambient evaporative conditions and then undergo complex intracluster ion-molecule reactions to produce rich…S. Muthuamirthambal, B. Panja, S. Arun et al.·Jun 18, 2025SaveLearn
Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculationsIn this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general…Nicolo' Antonini, Enrico Ronca, Loriano Storchi et al.·Jun 18, 2025SaveLearn
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systemsDeveloping a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major…Priya Priya, Anuvab Panda, Saswata Basu et al.·Jun 18, 2025SaveLearn