Electrocatalytic removal of persistent organic contaminants at molybdenum doped manganese oxide coated TiO2 nanotube-based anodeElectrooxidation is an attractive technique that can be effectively applied for the treatment of persistent organic contaminants, but its implementation in practice is limited by the lack of…Natalia Sergienko, Elisabeth Cuervo Lumbaque, Nick Duinslaeger et al.·Oct 5, 2023SaveLearn
OpenMM 8: Molecular Dynamics Simulation with Machine Learning PotentialsMachine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine…Peter Eastman, Raimondas Galvelis, Raúl P. Peláez et al.·Oct 4, 2023SaveLearn
Flexible Ansatz for N-body Perturbation TheoryWe propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schr\"odinger equation for arbitrary wavefunctions. This Flexible Ansatz for N-body…Ramón Alain Miranda-Quintana, Taewon D. Kim, Rugwed A. Lokhande et al.·Oct 4, 2023SaveLearn
Photoelectron circular dichroism upon multiphoton ionization of a chiral alcoholWe present the first photoelectron circular dichroism (PECD) measurements of chiral alcohols, and in particular 1-Phenylethanol, using multiphoton ionization at 400 nm. Observed PECD values were…Peter Krüger, Michiel Balster, Bhargava Ram Niraghatam et al.·Oct 4, 2023SaveLearn
Nonlinear terahertz polarizability of electrons solvated in a polar liquidThe nonlinear polaronic response of electrons solvated in liquid 2-propanol is studied by two-dimensional terahertz spectroscopy. Solvated electrons with a concentration of ce ≈ 800 μM…Matthias Runge, Klaus Reimann, Michael Woerner et al.·Oct 4, 2023SaveLearn
Differentiable Modeling and Optimization of Battery Electrolyte Mixtures Using Geometric Deep LearningElectrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In…Shang Zhu, Bharath Ramsundar, Emil Annevelink et al.·Oct 3, 2023SaveLearn
Scalar relativistic effects with Multiwavelets: Implementation and benchmarkThe importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest…Anders Brakestad, Stig Rune Jensen, Christian Tantardini et al.·Oct 3, 2023SaveLearn
Coupled Cluster-Inspired Geminal WavefunctionsElectron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of…Pratiksha B. Gaikwad, Taewon D. Kim, M. Richer et al.·Oct 3, 2023SaveLearn
Synthesis technique and electron beam damage study of nanometer-thin single-crystalline ThymineSamples suitable for electron diffraction studies must satisfy certain characteristics such as having a thickness in the range of 10 - 100 nm. We report, to our knowledge, the first successful…Hazem Daoud, Sreelaja Pulleri Vadhyar, Ehsan Nikbin et al.·Oct 2, 2023SaveLearn
Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural OrbitalsNuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these…Anton Nykänen, Aaron Miller, Walter Talarico et al.·Oct 2, 2023SaveLearn
Diffusion-controlled reactions with non-Markovian binding/unbinding kineticsWe develop a theory of reversible diffusion-controlled reactions with generalized binding/unbinding kinetics. In this framework, a diffusing particle can bind to the reactive substrate after a random…Denis S. Grebenkov·Oct 2, 2023SaveLearn
Diffusion-controlled reactions: an overviewWe review the milestones in the century-long development of the theory of diffusion-controlled reactions. Starting from the seminal work by von Smoluchowski who recognized the importance of diffusion…Denis S. Grebenkov·Oct 2, 2023SaveLearn
Nuclear Induction Lineshape: Non-Markovian Diffusion with BoundariesThe dynamics of viscoelastic fluids are governed by a memory function, essential yet challenging to compute, especially when diffusion faces boundary restrictions. We propose a computational method…Moe Niknam, Louis-S. Bouchard·Oct 1, 2023SaveLearn
Nuclear Quantum Effects in the Acetylene:Ammonia Plastic Co-crystalOrganic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to…Atul C. Thakur, Richard C. Remsing·Sep 30, 2023SaveLearn
Femtosecond electron transfer dynamics across the D2O/Cs+/Cu(111) interface: The impact of hydrogen bondingHydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics…John Thomas, Jayita Patwari, Inga Langguth et al.·Sep 30, 2023SaveLearn
Theory of chemically driven pattern formation in phase-separating liquids and solidsMotivated by recent experimental and theoretical work on the control of phase separation by (electro-)autocatalytic reactions, we analyze pattern formation in externally driven phase separating…Hongbo Zhao, Martin Z. Bazant·Sep 30, 2023SaveLearn
The Convexity Condition of Density-Functional TheoryIt has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 Ev[N0] <= Ev[N0 - 1] +…Andrew C. Burgess, Edward Linscott, David D. O'Regan·Sep 29, 2023SaveLearn
Geometric-algebraic approach to aqueous solutions of diprotic acids and its buffer mixturesA closed-form analytical expression for [H3O+] has been obtained for aqueous solutions of diprotic acids and its soluble salts. This formula allows to calculate the pH of aqueous solutions of…Juan C. Morales, Carlos A. Arango·Sep 29, 2023SaveLearn
Identifiability Study of Lithium-Ion Battery Capacity Fade Using Degradation Mode Sensitivity for a Minimally and Intuitively Parametrized Electrode-Specific Cell Open-Circuit Voltage ModelWhen two electrode open-circuit potentials form a full-cell OCV (open-circuit voltage) model, cell-level SOH (state of health) parameters related to LLI (loss of lithium inventory) and LAM (loss of…Jing Lin, Edwin Khoo·Sep 29, 2023SaveLearn
Reference Vertical Excitation Energies for Transition Metal CompoundsTo enrich and enhance the diversity of the quest database of highly-accurate excitation energies [https://doi.org/10.1002/wcms.1517V\'eril et al., WIREs…Denis Jacquemin, Fábris Kossoski, Franck Gam et al.·Sep 29, 2023SaveLearn
Self-interaction correction schemes for non-collinear spin-density-functional theoryWe extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested…Nicolas Tancogne-Dejean, Martin Lüders, Carsten A. Ullrich·Sep 29, 2023SaveLearn
Improving Potential Energy Surfaces Using Experimental Feshbach Resonance TomographyThe structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate…Karl P. Horn, Luis Itza Vazquez-Salazar, Christiane P. Koch et al.·Sep 28, 2023SaveLearn
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gasThe adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-interaction limit,…Lucian A. Constantin, Subrata Jana, Szymon Śmiga et al.·Sep 28, 2023SaveLearn
Language models in molecular discoveryThe success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or…Nikita Janakarajan, Tim Erdmann, Sarath Swaminathan et al.·Sep 28, 2023SaveLearn
A Novel Electrochemical Flow-Cell for Operando XAS Investigations On X-ray Opaque SupportsImprovement of electrochemical technologies is one of the most popular topics in the field of renewable energy. However, this process requires a deep understanding of the electrode electrolyte…Francesco Paparoni, Guillame Alizon, Andrea Zitolo et al.·Sep 28, 2023SaveLearn