Isotope Effects in 2D correlation infrared Spectra of Water: HEOM Analysis of Molecular Dynamics-Based Machine Learning ModelsWe model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmonic mode-mode…Kwanghee Park, Ryotaro Hoshino, Yoshitaka Tanimura·Mar 18, 2026SaveLearn
sbml4md: A computational platform for System-Bath Modeling via Molecular Dynamics powered by Machine LearningWe introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD) trajectories for…Kwanghee Park, Seiji Ueno, Yoshitaka Tanimura·Mar 18, 2026SaveLearn
Spin-Flip Configuration Interaction for Strong Static Correlation in Quantum ElectrodynamicsIn computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example,…Braden M. Weight, Zheng Pei, Sergei Tretiak·Mar 18, 2026SaveLearn
In-phase current and temperature oscillations reduce PEM fuel cell resistivity: A modeling studyWe have developed a non-isothermal analytical model for the impedance of the cathode catalyst layer (CCL) in a PEM fuel cell. In-phase harmonic perturbations to the current density and temperature…Andrei Kulikovsky·Mar 18, 2026SaveLearn
Quantum Field Approaches to Chemical SystemsQuantum-matter theory (QMT), based on the Schr\"odinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First,…Reza Karimpour, Matteo Gori, Alexandre Tkatchenko·Mar 18, 2026SaveLearn
Ultrafast laser-driven quantum dynamics in positronium chlorideWe present a computational study of the laser-driven quantum dynamics of positronium (Ps), PsH, and PsCl at the time-dependent Hartree-Fock level of theory. To eliminate finite-basis effects and to…Einar Aurbakken, Håkon Emil Kristiansen, Simen Kvaal et al.·Mar 17, 2026SaveLearn
Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implemented in any…Kshitijkumar A. Surjuse, Zhihao Deng, Andrey Asadchev et al.·Mar 17, 2026SaveLearn
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital frameworkProton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear…Joseph A. Dickinson, Mathew Chow, Eno Paenurk et al.·Mar 17, 2026SaveLearn
Velocity Gauge for Oscillator Strength in theoryDelta self-consistent-field () theory is widely used for electronic excitation energy calculations. However, calculating the corresponding oscillator strengths is challenging. The…Yang Shen, Yichen Fan, Weitao Yang·Mar 16, 2026SaveLearn
Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-PairingAchieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework…Xuezhi Bian, Emily A. Carter·Mar 16, 2026SaveLearn
Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic BandThe nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several…Rohit Goswami·Mar 16, 2026SaveLearn
Design Space of Self--Consistent Electrostatic Machine Learning Interatomic PotentialsMachine learning interatomic potentials (MLIPs) have become widely used tools in atomistic simulations. For much of the history of this field, the most commonly employed architectures were based on…William J. Baldwin, Ilyes Batatia, Martin Vondrák et al.·Mar 16, 2026SaveLearn
Explicit, Machine-Learned Two-Body Potentials for Molecular SimulationsA new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method…Kham Lek Chaton, Eric D. Boittier, Mike Devereux et al.·Mar 15, 2026SaveLearn
Life cycle assessment for all organic chemicalsChemicals are embedded in nearly every aspect of modern society, yet their production poses substantial sustainability concerns. Achieving a sustainable chemical industry requires detailed Life Cycle…Shaohan Chen, Tim Langhorst, Julian Nöhl et al.·Mar 15, 2026SaveLearn
Auto-WHATMD : Automated Wasserstein-based High-dimensional feature extraction Analysis of Trajectories from Molecular DynamicsComparing multiple protein systems with variation such as different binding ligands or mutations, and understanding their effects is one of the objectives in molecular dynamics simulations.…Sosuke Asano, Ikki Yasuda, Katsuhiro Endo et al.·Mar 15, 2026SaveLearn
Carbon black and hydrogen production from methane pyrolysis: measured and modeled insights from integrated gas and particle diagnostics in shock tubesMethane (CH4) pyrolysis is a promising route to co-produce hydrogen (H2) and carbon black (CB) while avoiding emissions associated with steam-methane reforming and furnace black processes. Model…Gibson Clark, Mohammad Adib, Chengze Li et al.·Mar 15, 2026SaveLearn
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry projectOver the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method…Qiming Sun, Matthew R Hermes, Xiaojie Wu et al.·Mar 14, 2026SaveLearn
Nonadiabatic rare events from transition-path sampling of MASH trajectoriesRare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently…Danial Ghamari, Jeremy O. Richardson·Mar 14, 2026SaveLearn
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical WavesTo solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves…Yike Huang, Zuxin Jin, Linfeng Zhang et al.·Mar 14, 2026SaveLearn
A Primary Unified Geometric Framework of Molecular Reaction Dynamics Based on the Variational PrincipleThis work describes a geometric framework on molecular reaction dynamics based on the variational principle, where the Schr\"odinger equation must be solved to ``see'' how a reaction occurs. First,…Xingyu Zhang, Jinke Yu, Qingyong Meng·Mar 14, 2026SaveLearn
A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its HeadFor most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, time-reversed…Linqing Peng, Titouan Duston, Nadine Bradbury et al.·Mar 13, 2026SaveLearn
Hydrogen-atom roaming reactions in water clusters: Unveiling an unusual dimension of water reactivity through first-principles calculations and machine learningWater mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire of intrinsic…Rui Liu, Baiqiang Liu, Zhen Gong et al.·Mar 13, 2026SaveLearn
Reaction-Level Consistency within the Variational Quantum Eigensolver: Homodesmotic Ring Strain Energies of Cyclic HydrocarbonsSimulation of chemical reactions on quantum computing platforms using quantum classical hybrid algorithms such as the Variational Quantum Eigensolver (VQE) is challenged by the need for a reaction…L. Roy, M. Sarkar, M. Tewari et al.·Mar 13, 2026SaveLearn
V2Rho-FNO: Fourier Neural Operator for Electronic Density PredictionDensity functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While…Yingdi Jin, Xinming Qin, Ruichen Liu et al.·Mar 13, 2026SaveLearn
Permutation invariant multi-scale full quantum neural network wavefunctionSolving the intricate quantum behavior of interacting particles is key to unlocking the mysteries of condensed matter, but capturing their complex correlations across different scales remains a…Pengzhen Cai, Yubing Qian, Li Deng et al.·Mar 12, 2026SaveLearn