Have you tried turning it off and on again? Stochastic resetting for enhanced sampling
Ofir Blumer, Barak Hirshberg
Chemical Physics papers — page 90
physics.chem-phBrowse archive
Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
Alan Scheidegger, Jiří J. L. VaníčekCore-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry
Wilken Aldair Misael, Lucia Amidani, Juliane März et al.Defect chemistry of mixed ionic-electronic conductors under light: halide perovskites as master example
Davide Moia, Joachim MaierCorrosion of metal reinforcements within concrete and localisation of supporting reactions under natural conditions
T. Hageman, C. Andrade, E. Martínez-PañedaBenchmarking vibrational spectra: 5000 accurate eigenstates of acetonitrile using tree tensor network states
Henrik R. LarssonGlobal approximations to the error function of real argument for vectorized computation
Dimitri N. LaikovTowards ab initio Realizations of Collins' Conjecture
Abdulrahman Y. Zamani, Kevin Carter-FenkPruned-ADAPT-VQE: compacting molecular ans\"atze by removing irrelevant operators
Nonia Vaquero-Sabater, Abel Carreras, David CasanovaExcitation Energies from the Entanglement Coupled Cluster Model for Doublets
Sarai Dery Folkestad, Kristine Lauvstad Kruken, Henrik KochApproximate normalizations for approximate density functionals
Adam Clay, Kiril Datchev, Wenlan Miao et al.A greener process for poly-L-lactic acid production and chemical upcycling under mild conditions using highly active alkali-metal based catalysts
Christian Rentero, Licia Gaeta, Miguel Palenzuela et al.Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
E. Fabiano, F. Della SalaSymmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
Nadine C. Bradbury, Titouan Duston, Zhen Tao et al.Surface charge pattern: impact on vibrational spectroscopy and physics of charged interfaces
Wanlin Chen, Marie-Pierre Gaigeot, Simone PezzottiLocal-density correlation functional from the force-balance equation
Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler et al.Super diffusive length dependent thermal conductivity in one-dimensional materials with structural defects: longitudinal to transverse phonon scattering leads to L1/3 law
Alexander L. BurinFrom short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems
Arif UllahAugmenting chemical databases for atomistic machine learning by sampling conformational space
Luis Itza Vazquez-Salazar, Markus MeuwlyParameterized Attenuated Exchange for Generalized TDHF@vW Applications
Barry Y. Li, Tim Duong, Tucker Allen et al.Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework
Divya Suman, Jigyasa Nigam, Sandra Saade et al.Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
Yongkang Wang, Haojian Luo, Xavier R. Advincula et al.Silk-Nano-Fibroin Aerogels: A Bio-Derived, Amine-Rich Platform for Rapid and Reversible CO2 Capture
Md Sariful Sheikh, Lijie Guo, Qiyuan Chen et al."Ensemblization" of density functional theory
Tim Gould, Leeor Kronik, Stefano PittalisThe Impact of Hydration Shell Inclusion and Chain Exclusion in the Efficacy of Reaction Coordinates for Homogeneous and Heterogeneous Ice Nucleation
Kimia Sinaeian, Amir Haji-Akbari