Finite temperature dynamics in a polarized sub-Ohmic heat bath: a hierarchical equations of motion-tensor train studyDynamics of the sub-Ohmic spin-boson model under polarized initial conditions at finite temperature is investigated by employing both analytical tools and the numerically accurate hierarchical…Hideaki Takahashi, Raffaele Borrelli, Maxim F. Gelin et al.·Feb 3, 2024SaveLearn
Identifying differences between semi-classical and full-quantum descriptions of plexcitonsStrong light-matter coupling between molecules and plasmonic nanoparticles give rise to new hybrid eigenstates of the coupled system, commonly referred to as polaritons, or more precisely,…Marco Romanelli, Stefano Corni·Feb 2, 2024SaveLearn
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic InterpolationIn molecular dynamics simulations, rare events, such as protein folding, are typically studied using enhanced sampling techniques, most of which are based on the definition of a collective variable…Soojung Yang, Juno Nam, Johannes C. B. Dietschreit et al.·Feb 2, 2024SaveLearn
Deep learning path-like collective variable for enhanced sampling molecular dynamicsSeveral enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression along a reactive…Thorben Fröhlking, Luigi Bonati, Valerio Rizzi et al.·Feb 2, 2024SaveLearn
The Mller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell SystemsWe study the adiabatic connection that has as weak-coupling expansion the Mller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the…Kimberly J. Daas, Eveline Klute, Michael Seidl et al.·Feb 2, 2024SaveLearn
Size, nanostructure, and composition dependence of bimetallic Au-Pd supported on ceria-zirconia mixed oxide catalysts for selective oxidation of benzyl alcoholA bimetallic Au-Pd catalyst supported on ceriazirconia with Au:Pd molar ratio 0.8 has been synthesized using a simultaneous deposition-precipitation method and oxidized at 250, 450, and 700 …Carol Olmos, Lidia Esther Chinchilla, Alberto Villa et al.·Feb 2, 2024SaveLearn
Blackbody radiation and thermal effects on chemical reactions and phase transitions in cavitiesAn important question in polariton chemistry is whether reacting molecules are in thermal equilibrium with their surroundings. If not, can experimental changes observed in reaction rates of molecules…Sindhana Pannir-Sivajothi, Joel Yuen-Zhou·Feb 1, 2024SaveLearn
High Resolution Rovibrational and Rotational Spectroscopy of H2CCCH+The rovibrational spectrum of the molecular ion H2CCCH+ was investigated in a 4~K cryogenic ion trap instrument employing the leak-out spectroscopy method. Transitions within the fundamental…Weslley Guilherme Dias de Paiva Silva, Divita Gupta, Eline Plaar et al.·Feb 1, 2024SaveLearn
The Kramers turnover in terms of a macro-state projection on phase spaceWe have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern machine learning…Luca Donati, Christof Schutte, Marcus Weber·Jan 31, 2024SaveLearn
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program PackagesQuantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous…Kevin Focke, Matteo De Santis, Mario Wolter et al.·Jan 31, 2024SaveLearn
Shaped Laser Pulses for Microsecond Time-Resolved Cryo-EM: Outrunning Crystallization During Flash MeltingWater vitrifies if cooled at rates above 3 · 105 K/s. Surprisingly, this process cannot simply be reversed by heating the resulting amorphous ice at a similar rate. Instead, we have recently…Constantin R. Krüger, Nathan J. Mowry, Marcel Drabbels et al.·Jan 31, 2024SaveLearn
Multitask methods for predicting molecular properties from heterogeneous dataData generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging…Katharine Fisher, Michael Herbst, Youssef Marzouk·Jan 31, 2024SaveLearn
Structures and stabilities of mixed clusters of fullerene and coronene moleculesWe have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, (C24H12)n(C60)N-n. We…Naemi Florin, Henning Zettergren, Michael Gatchell·Jan 31, 2024SaveLearn
Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impactWe have performed classical molecular dynamics simulations of 3 keV Ar + (C24H12)n(C60)m collisions where (n,m)=(3,2), (1,4), (9,4) and (2,11). The…Naemi Florin, Alicja Domaracka, Patrick Rousseau et al.·Jan 31, 2024SaveLearn
Moment-Tensor-Based Constant-Potential Modeling of Electrical Double LayersConstant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However,…Zhenxiang Wang, Ming Chen, Jiedu Wu et al.·Jan 30, 2024SaveLearn
Ionomer structure and component transport in the cathode catalyst layer of PEM fuel cells: A molecular dynamics studyThe transport of water and protons in the cathode catalyst layer (CCL) of proton exchange membrane (PEM) fuel cells is critical for cell performance, but the underlying mechanism is still unclear.…Yichao Huang, Panagiotis E. Theodorakis, Zhen Zeng et al.·Jan 30, 2024SaveLearn
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding SchemesThe X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular…Sarai Dery Folkestad, Alexander C. Paul, Regina Paul et al.·Jan 30, 2024SaveLearn
A novel non-adiabatic spin relaxation mechanism in molecular qubitsThe interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. I derive an extended molecular spin Hamiltonian that includes…Philip Shushkov·Jan 30, 2024SaveLearn
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (zσ) as iso-orbital indicator,…Rajendra R. Zope, Yoh Yamamoto, Tunna Baruah·Jan 30, 2024SaveLearn
Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracyExtracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can aid in this task…Ana Molina-Taborda, Pilar Cossio, Olga Lopez-Acevedo et al.·Jan 29, 2024SaveLearn
Exploiting the hessian for a better convergence of the SCF RDMFT procedureOne-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation…Nicolas G. Cartier, Klaas J. H. Giesbertz·Jan 29, 2024SaveLearn
Modulating weak protein-protein cross-interactions by addition of free amino acids at millimolar concentrationsIn this paper, we quantify weak protein protein interactions in solution using Cross-Interaction Chromatography (CIC) and Surface Plasmon Resonance (SPR) and demonstrate that they can be modulated by…Pamina M. Winkler, Cécilia Siri, Johann Buczkowski et al.·Jan 29, 2024SaveLearn
Solving intractable chemical problems by tensor decompositionMany complex chemical problems encoded in terms of physics-based models become computationally intractable for traditional numerical approaches due to their unfavourable scaling with increasing…Nina Glaser, Markus Reiher·Jan 29, 2024SaveLearn
Theoretical Analysis of Solvent Effect on NAPBr Dye's Two-photon Absorption Ability and Non-Radiative Transition in Lipid Droplets DetectionTwo-photon fluorescence imaging has shown a promising application in biomedical imaging due to its outstanding advantages such as large penetration depth, low photo-damage, and photo-bleaching, etc.…Hongyang Wang, Xiaofei Wang, Yong Zhou et al.·Jan 29, 2024SaveLearn
Silicon Nanowires as Anodes for Lithium-Ion Batteries: Full Cell ModelingSilicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract…Franziska Kilchert, Max Schammer, Arnulf Latz et al.·Jan 29, 2024SaveLearn