Growth of the Solid-Electrolyte Interphase: Electron Diffusion versus Solvent DiffusionThe solid-electrolyte interphase (SEI) substantially influences the lifetime of lithium-ion batteries. Nevertheless, the transport mechanism responsible for the long-term growth of the SEI remains…Lukas Köbbing, Arnulf Latz, Birger Horstmann·Sep 22, 2022SaveLearn
The hidden hand of lipids in the amyloid cascadeIntrinsically disordered proteins (IDPs), such as amyloid polypeptide (IAPP), beta-amyloid (Aeta), and α-synuclein are linked to the insurgence of type 2 diabetes, Alzheimer's, and…Fabio Lolicato, Carmelo Tempra, Martina Pannuzzo et al.·Sep 22, 2022SaveLearn
A data-driven interpretation of the stability of molecular crystalsDue to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly…Rose K. Cersonsky, Maria Pakhnova, Edgar A. Engel et al.·Sep 21, 2022SaveLearn
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning PotentialsMachine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset,…Peter Eastman, Pavan Kumar Behara, David L. Dotson et al.·Sep 21, 2022SaveLearn
Simulation-based inference of single-molecule force spectroscopySingle-molecule force spectroscopy (smFS) is a powerful approach to studying molecular self-organization. However, the coupling of the molecule with the ever-present experimental device introduces…Lars Dingeldein, Pilar Cossio, Roberto Covino·Sep 21, 2022SaveLearn
A review of Girsanov Reweighting and of Square Root Approximation for building molecular Markov State ModelsDynamical reweighting methods permit to estimate kinetic observables of a stochastic process governed by a target potential V(x) from trajectories that have been generated at a different…Luca Donati, Marcus Weber, Bettina G. Keller·Sep 21, 2022SaveLearn
CdS Nanocrystallines: Synthesis, Structure and Nonlinear Optical PropertiesWe report the synthesis, structure and nonlinear optical properties of cadmium sulphide (CdS) nanocrystallines (NCs) synthesized electrochemically both with and without detergent ATLAS G3300.…Oleksandr Yanchuk, Oleg V. Marchuk, Galyna Myronchuk et al.·Sep 21, 2022SaveLearn
Selection of prebiotic oligonucleotides by cyclic phase separationThe emergence of functional oligonucleotides on early Earth required a molecular selection mechanism to screen for specific sequences with prebiotic functions. Cyclic processes such as daily…Giacomo Bartolucci, Adriana Calaça Serrão, Philipp Schwintek et al.·Sep 21, 2022SaveLearn
Thermodynamic model of the fluid system H2O-CO2-NaCl-CaCl2 at P-T parameters of the middle and lower crustBased on the earlier obtained equations of state for the ternary systems H2O-CO2-CaCl2 and H2O-CO2-NaCl, an equation of state for the four-component fluid system H2O-CO2-NaCl-CaCl2 is derived in…Mikhail V. Ivanov·Sep 21, 2022SaveLearn
The Role of High Energy Photoelectrons on the Dissociation of Molecular Nitrogen in Earth's IonosphereSoft x-ray radiation from the sun is responsible for the production of high energy photoelectrons in the D and E regions of the ionosphere, where they deposit most of their ionization energy. The…Srimoyee Samaddar, Karthik Venkataramani, Justin Yonker et al.·Sep 20, 2022SaveLearn
Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densitiesWhile the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before. Thus, in this…Mauricio Rodríguez-Mayorga, Daniël Keizer, Klaas J. H. Giesbertz et al.·Sep 20, 2022SaveLearn
Charge Separation in the Photosystem II Reaction Center Resolved by Multispectral Two-Dimensional Electronic SpectroscopyThe photosystem II reaction center (PSII-RC) performs the primary energy conversion steps of oxygenic photosynthesis. While the PSII-RC has been studied extensively, the similar timescales of energy…Hoang H. Nguyen, Yin Song, Elizabeth L. Maret et al.·Sep 20, 2022SaveLearn
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF-NaF-ZrF4 Molten SaltLiF-NaF-ZrF4 multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. However, the complex…Rajni Chahal, Santanu Roy, Martin Brehm et al.·Sep 20, 2022SaveLearn
Soft and transferable pseudopotentials from multi-objective optimizationAb initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximize pseudopotential…Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford et al.·Sep 20, 2022SaveLearn
Electrostatic Catalysis of a Click Reaction in a Microfluidic CellElectric fields have been highlighted as a smart reagent in nature's enzymatic machinery, as they can directly trigger or accelerate redox and/or non-redox chemical processes with stereo- and…Semih Sevim, Carlos Franco, Albert C. Aragonès et al.·Sep 20, 2022SaveLearn
Spherical and Rod-shaped Gold Nanoparticles for Surface Enhanced Raman SpectroscopyRaman Spectroscopy offers an in-situ, rapid, and non-destructive characterization tool for chemical analysis of diverse samples with no or minimal preparation. However, due to the inherent weak…Md. Shaha Alam, Syed Farid Uddin Farhad, Nazmul Islam Tanvir et al.·Sep 19, 2022SaveLearn
A pathway to accurate potential energy curves on NISQ devicesWe present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to…Ryan Ward, David M. Benoit, Francesco Benfenati·Sep 19, 2022SaveLearn
A nested loop for simultaneous model topology screening, parameters estimation, and identification of the optimal number of experiments: Application to a Simulated Moving Bed unitSimulated Moving Bed (SMB) chromatography is a well-known technique for the resolution of several high-value-added compounds. Parameters identification and model topology definition are arduous when…Rodrigo V. A. Santos, Carine M. Rebello, Anderson Prudente et al.·Sep 19, 2022SaveLearn
Non-adiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-space Surface HoppingNon-adiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including…Zeyu Zhou, Yanze Wu, Xuezhi Bian et al.·Sep 19, 2022SaveLearn
Molecular chirality and its monitoring by ultrafast X-ray pulsesMajor advances in X-ray sources including the development of circularly polarized and orbital angular momentum pulses make it possible to probe matter chirality at unprecedented energy regimes and…Jeremy R. Rouxel, Shaul Mukamel·Sep 19, 2022SaveLearn
An electro-chemo-mechanical framework for predicting hydrogen uptake in metals due to aqueous electrolytesWe present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the…T. Hageman, E. Martínez-Pañeda·Sep 18, 2022SaveLearn
Low-cost machine learning approach to the prediction of transition metal phosphor excited state propertiesPhotoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab…Gianmarco Terrones, Chenru Duan, Aditya Nandy et al.·Sep 18, 2022SaveLearn
A simple model for the outcomes of collisions between exhaled aerosol droplets and airborne particulate matter: Towards an understanding of the influence of air pollution on airborne viral transmissionA model that predicts the outcome of collisions between droplets and particles in terms of the distribution of the droplet volume post-collision is lacking, in contrast to the case for…Andrew N. Round·Sep 17, 2022SaveLearn
Exact quantum dynamics developments for floppy molecular systems and complexesMolecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered…Edit Mátyus, Alberto Martín Santa Daría, Gustavo Avila·Sep 16, 2022SaveLearn
Ion loss events in a cold Rb-Ca+ hybrid trap: photodissociation, black-body radiation and non-radiative charge exchangeWe theoretically investigate the collisional dynamics of laser-cooled 87Rb ground-state atoms and 40Ca+ ground-state ions in the context of the hybrid trap experiment of Ref. [Phys. Rev.…Xiaodong Xing, Humberto da Silva, Romain Vexiau et al.·Sep 16, 2022SaveLearn