Removal of industrial dye and pharmaceutical product using the nano and micron-sized PS rough particles studded with Pt nanoparticlesWe show that the rough particles studded with platinum nanoparticles can be fabricated straightforwardly and in a single step at room temperature. These rough particles displayed a good catalytic…Faizan Khan, Chandra Shekhar, Tarak Mondal et al.·Jan 10, 2023SaveLearn
Global descriptors of a water molecule for machine learning of potential energy surfacesMachine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regression method, have…Fabio E. A. Albertani, Alex J. W. Thom·Jan 10, 2023SaveLearn
Differentiable Simulations for Enhanced Sampling of Rare EventsSimulating rare events, such as the transformation of a reactant into a product in a chemical reaction typically requires enhanced sampling techniques that rely on heuristically chosen collective…Martin Šípka, Johannes C. B. Dietschreit, Lukáš Grajciar et al.·Jan 9, 2023SaveLearn
Reaction Coordinates for Conformational Transitions using Linear Discriminant Analysis on PositionsIn this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic positions in two different states of a biomolecule produces a good reaction coordinate between those two states.…Subarna Sasmal, Martin McCullagh, Glen M. Hocky·Jan 9, 2023SaveLearn
Mapping Charge-Transfer Excitations in Bacteriochlorophyll Dimers from First PrinciplesPhotoinduced charge-transfer excitations are key to understand the primary processes of natural photosynthesis and for designing photovoltaic and photocatalytic devices. In this paper, we use…Zohreh Hashemi, Matthias Knodt, Mario R. G. Marques et al.·Jan 9, 2023SaveLearn
Molecular and solid-state topological polaritons induced by population imbalanceStrong coupling between electronic excitations in materials and photon modes results in the formation of polaritons, which display larger nonlinearities than their photonic counterparts due to their…Sindhana Pannir-Sivajothi, Nathaniel P. Stern, Joel Yuen-Zhou·Jan 9, 2023SaveLearn
Unravelling the deterministic effect of the solid-state diffusion energy barrier for charge carrier on the self-discharge of supercapacitorsThe further development of fast electrochemical devices is hindered by self-discharge. Current strategies for suppressing self-discharge are mainly focused on the extrinsic and general mechanisms…Xiaohui Yan, Yue He, Xuncheng Liu et al.·Jan 9, 2023SaveLearn
Lower bounds on par with upper bounds for few-electron atomic energiesThe development of computational resources has made it possible to determine upper bounds for atomic and molecular energies with high precision. Yet, error bounds to the computed energies have been…Miklos Ronto, Peter Jeszenszki, Edit Mátyus et al.·Jan 7, 2023SaveLearn
Studies on the Transcorrelated MethodWe investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework…Nicholas Lee, Alex J. W. Thom·Jan 6, 2023SaveLearn
Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic ClustersThe choice of Gaussian basis functions for computing the ground-state properties of molecules, and clusters, employing wave-function-based electron-correlated approaches, is a well-studied subject.…Vikram Mahamiya, Pritam Bhattacharyya, Alok Shukla·Jan 6, 2023SaveLearn
Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent modelAn accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the electric field on…Ian Addison-Smith, Horacio V. Guzmán, Christopher D. Cooper·Jan 6, 2023SaveLearn
Optimised Morse transform of a Gaussian process feature spaceMorse projections are well-known in chemistry and allow one, within a Morse potential approximation, to redefine the potential in a simple quadratic form. The latter, being a non-linear transform, is…Fabio E. A. Albertani, Alex J. W. Thom·Jan 5, 2023SaveLearn
Evaporation-induced self-assembling of few-layer graphene into a fractal-like conductive macro-network with a reduction of percolation thresholdThe evaporation-induced self-assembling of a few-layer graphene results in macroscopic branched fractal-like conductive patterns with reduced percolation thresholds.I. Janowska·Jan 5, 2023SaveLearn
Capturing electron-driven chiral dynamics in UV-excited moleculesMolecular chirality is a key design property for many technologies including bioresponsive imaging, circularly polarized light detection and emission, molecular motors and switches. Imaging and…Vincent Wanie, Etienne Bloch, Erik P. Månsson et al.·Jan 5, 2023SaveLearn
A theory of inductive loops in electrochemical impedance spectroscopyWe demonstrate that failure of time-invariance assumption in the modeling of electrochemical systems by equivalent circuits can lead to the formation of low frequency "inductive loops" that manifest…Yury Grabovsky, Jacob Guynee·Jan 4, 2023SaveLearn
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 databaseIn two recent papers [A. D. Becke, J. Chem. Phys. 156, 214101 (2022) and 157, 234102 (2022)] we compared two Kohn-Sham density functionals based on physical modelling and theory with the best…Axel D. Becke, Golokesh Santra, Jan M. L. Martin·Jan 3, 2023SaveLearn
Charging dynamics of electric double layer nanocapacitors in mean-fieldAn electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field time scales for…Ivan Palaia, Adelchi J. Asta, Megh Dutta et al.·Jan 2, 2023SaveLearn
Photodissociation of H2 on Ag and Au Nanoparticles: Effect of Size, and Plasmon versus Inter-Band Transitions on Threshold Intensities for DissociationThis paper provides new insights concerning the simulation of plasmon driven chemical reactions using real-time TDDFT based on the tight-binding electronic structure code DFTB+, with applications to…Sajal Kumar Giri, George C. Schatz·Jan 1, 2023SaveLearn
Ultrafast switching of persistent electron and hole currents in ring moleculesA circularly polarized laser pulse can induce persistent intra-molecular currents by either exciting or ionizing molecules. These two cases are identified as electron currents and hole currents,…Tennesse Joyce, Agnieszka Jaron·Jan 1, 2023SaveLearn
Describing NMR chemical exchange by effective phase diffusion approachThis paper proposes an effective phase diffusion method to analyze chemical exchange in nuclear magnetic resonance (NMR). The chemical exchange involves spin jumps around different sites where the…Guoxing Lin·Dec 30, 2022SaveLearn
Modified noise kernels in Gaussian process modelling of energy surfacesWe explore the use of non homogenous noise kernels in Gaussian process modelling to improve the potential energy curve models describing stochastic electronic structure data. We use the same noise…Fabio E. A. Albertani, Alex J. W. Thom·Dec 30, 2022SaveLearn
Proper Orthogonal Descriptors for Multi-element Chemical SystemsWe introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is…Ngoc-Cuong Nguyen·Dec 30, 2022SaveLearn
Accurate reduced models for the pH oscillations in the urea-urease reaction confined to giant lipid vesiclesThis theoretical study concerns a pH oscillator based on the urea-urease reaction confined to giant lipid vesicles. Under suitable conditions, differential transport of urea and hydrogen ion across…Arthur V. Straube, Stefanie Winkelmann, Felix Höfling·Dec 30, 2022SaveLearn
Elucidating the molecular orbital dependence of the total electronic energy in multireference problemsThe accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well…Jan-Niklas Boyn, David A. Mazziotti·Dec 29, 2022SaveLearn
Comparison of Density-Matrix Corrections to Density Functional TheoryDensity functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this…Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti·Dec 29, 2022SaveLearn