Continuous perception and adaptive metrics for scalable structure refinement
Vincenzo Barone
Chemical Physics papers — page 6
physics.chem-phBrowse archive
MolExplain: An Interactive Tool for Explainable Molecular Property Prediction
Pirm Dhararag, Dylan CashmanNear Chemical Accuracy From Size-Consistent Padé Resummed Møller-Plesset Perturbation Theory
Kyle Bystrom, Timothy C. Berkelbach, Diptarka HaitReply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Susi Lehtola, Lucas Visscher, Eberhard EngelBenchmarking higher-ranking multipoles and polarizability tensors for small molecular systems
Bruno V. von Bruening, Alston J. MisquittaComposition-Dependent Self-Diffusion Coefficients in Liquid Mixtures from Hybrid Machine Learning
Jens Wagner, Thomas Specht, Hans Hasse et al.From Heuristics to Machine Learning: The Performance Ceiling for Single-Ion Magnets and Its Electronic Origin
Federico Zahariev, Regina Pereyra, Vassiliki-Alexandra Glezakou et al.Rachel: A general-purpose language model directs and revises retrosynthetic routes
Qisheng Li, Shunchao Jiang, Chen Qi et al.AI-assisted analytical theory in soft matter and multiphysics: new results and lessons from diffusiophoresis and bipolar membranes
Ankur GuptaAttosecond charge migration timescales are dominated by transition dipoles, not correlations
Km Akanksha Dubey, Ofer NeufeldQuantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H2+/HD+ Complexes
Meenu Upadhyay, Baruch Margulis, Octavio Roncero et al.Solvent Inertia Changes Product Probability by Relocating the Phase-Space Reactivity Boundary
Stephen WigginsECENet: An Edge Cluster Expansion Line-Graph Neural Network
R. Allen LaCour, Teresa Head-GordonCan Chemically Inspired Parameter Initialization Mitigate Barren Plateaus in Variational Quantum Eigensolvers?
Zhangyu Yang, Jinzhao Sun, Jianpeng Chen et al.SPIBER: Reconstructing Free Energy Landscapes from Short, Unconverged Trajectories with Generative Flow Networks
Venkata Sai Sreyas Adury, Pratyush TiwaryMass-Scaling of Quantum Tunnelling in Hydrogen Bonds: Analytical Model and Comparison with Multidimensional Potentials
Krishna Kingkar PathakXC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species
Vaibhav Khanna, Paul M. Zimmermancboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling
Yifan Li, Roberto Car, Johannes FlickReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al.Development of a Non-Empirical Exchange-Hole Dipole Moment Dispersion Model
Alastair J. A. Price, Alberto Otero-de-la-Rozafix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics
Li Fu, Yifan Li, Shenzhen XuOrbital-Free Surrogate Functionals Yield Transferable Interatomic Potentials and Electron Densities
Simon Wagner, Marc K. Ickler, Manuel V. Klockow et al.Enriching molecular Raman spectroscopy with vibrational strong coupling
Matteo Castagnola, Anne Todsen Hansen, Morten Hanefeld Dziegiel et al.From sparse quantum-computing data to atomistic simulation with universal machine-learning interatomic potentials
Tuan Minh Do, Yuichiro Yoshida, Kenji Ishihara et al.A fast physics-based matrix model for the impedance of a PEM fuel cell: Incorporating functionally graded catalyst layer and channel impedances
Andrei Kulikovsky