Generalized convolutional many body distribution functional representationsModern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight kernel or decision…Danish Khan, O. Anatole von Lilienfeld·Sep 30, 2024SaveLearn
Investigation of real-fluid effects on NH3 oxidation and blending characteristics at supercritical conditions via high-order Virial equation of state coupled with ab initio intermolecular potentialsSignificant efforts have been committed to understanding the fundamental combustion chemistry of ammonia at high-pressure and low-temperature conditions with or without blending with other fuels, as…Mingrui Wang, Ruoyue Tang, Xinrui Ren et al.·Sep 30, 2024SaveLearn
Finite-Field Cholesky Decomposed Coupled-Cluster Techniques (ff-CD-CC): Theory and Application to Pressure Broadening of Mg by a He Atmosphere and a Strong Magnetic FieldFor the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are…Simon Blaschke, Marios-Petros Kitsaras, Stella Stopkowicz·Sep 30, 2024SaveLearn
Solid-Liquid Equilibria for the Binary Systems Naphthalene or Biphenyl + 1-Tetradecanol or + 1-HexadecanolA differential scanning calorimetric technique has been used to obtain solid-liquid equilibrium temperatures for the mixtures naphthalene or biphenyl + 1-tetradecanol, or + 1-hexadecanol. All the…Luis Felipe Sanz, Juan Antonio González, Fernando Hevia et al.·Sep 30, 2024SaveLearn
A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy SurfaceMachine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment, but an efficient…Yibin Wu, Junfan Xia, Yaolong Zhang et al.·Sep 30, 2024SaveLearn
Dusty-gas model conservation law and approximate analytical solutions for H2--H2O transport in the SOFC anode support layerA complete Dusty-Gas Model for the H2--H2O mixture in the anode transport layer of the anode-supported SOFC is considered. An exact conservation law relating the total pressure and hydrogen…Andrei Kulikovsky·Sep 28, 2024SaveLearn
Enhancing the ODMR Signal of Organic Molecular QubitsIn quantum information science and sensing, electron spins are often purified into a specific polarisation through an optical-spin interface, a process known as optically-detected magnetic resonance…Yong Rui Poh, Joel Yuen-Zhou·Sep 28, 2024SaveLearn
Machine learning surrogate models for particle insertions and element substitutionsTwo machine learning-aided thermodynamic integration schemes to compute the chemical potentials of atoms and molecules have been developed and compared. One is the particle insertion method, and the…Ryosuke Jinnouchi·Sep 28, 2024SaveLearn
Cyclic random graph models predicting giant molecules in hydrocarbon pyrolysisHydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of chemical reactions and chemical species. Only two kinds of atoms…Perrin E. Ruth, Vincent Dufour-Decieux, Christopher Moakler et al.·Sep 27, 2024SaveLearn
Addressing limitations of the endpoint slippage analysisSome rate of oxidation and reduction side-reactions will inevitably coexist in most rechargeable batteries, contributing to reversible and irreversible self-discharge. While parasitic reduction traps…Marco-Tulio F. Rodrigues·Sep 27, 2024SaveLearn
Diversity of Parahydrogen-Induced Hyperpolarization Effects in ChemistryNuclear spin hyperpolarization utilizing parahydrogen has the potential for broad applications in chemistry, biochemistry, and medicine. This review examines recent chemical and biochemical insights…Andrey N. Pravdivtsev, Ben. J. Tickner, Stefan Glöggler et al.·Sep 27, 2024SaveLearn
Classification and Spatiotemporal Correlation of Dominant Fluctuations in Complex Dynamical SystemsThe behavior of many complex systems, from nanostructured materials to animal colonies, is governed by local transitions that, while involving a restricted number of interacting units, may generate…Cristina Caruso, Martina Crippa, Annalisa Cardellini et al.·Sep 27, 2024SaveLearn
A hidden chemical assembly mechanism: reconstruction-by-reconstruction cycle growth in HKUST-1 MOF layer synthesisThin metal-organic framework films grown in a layer-by-layer manner have been the subject of growing interest. Herein we investigate one of the most popular frameworks, type HKUST-1. Firstly, we show…T. Koehler, J. Schmeink, M. Schleberger et al.·Sep 27, 2024SaveLearn
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid stateA first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed…Pablo M. Piaggi, Julian D. Gale, Paolo Raiteri·Sep 27, 2024SaveLearn
Density, speed of sound, refractive index and relative permittivity of methanol, propan-1-ol or pentan-1-ol + benzylamine liquid mixtures. Application of the Kirkwood-Fr\"ohlich modelDensities (), speeds of sound (c), relative permittivities at 1 MHz (r) and refractive indices at the sodium D-line (nD) at T = (293.15 K to 303.15 K) and…Fernando Hevia, Víctor Alonso, Ana Cobos et al.·Sep 27, 2024SaveLearn
Thermodynamics of amine mixtures. Systems formed by alkyl-amine and ether, or N,N-dialkylamide, or ethanenitrileSystems of the type linear primary or secondary amine + cyclohexane, or + polar compound (namely, linear or cyclic monoether, + 1,4-dioxane, + N,N-dialkylamide, or + ethanitrile) have been…Juan Antonio González, Fernando Hevia, Isaías García de la Fuente et al.·Sep 27, 2024SaveLearn
Thermodynamics of mixtures with strongly negative deviations from Raoult's law. XVII. Permittivities and refractive indices for alkan-1-ol + N,N-diethylethanamine systems at (293.15-303.15) K. Application of the Kirkwood-Fr\"ohlich modelRelative permittivities at 1 MHz, r, at 0.1 MPa and (293.15-303.15) K and refractive indices, nD, at similar conditions have been measured for the alkan-1-ol…Fernando Hevia, Juan Antonio González, Ana Cobos et al.·Sep 27, 2024SaveLearn
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Exciton-Polariton Dynamics in Optical CavitiesMolecular exciton polaritons are hybrid states resulting from the strong coupling of molecular electronic excitations with an optical cavity mode, presenting a promising approach for controlling…Nguyen Thanh Phuc·Sep 27, 2024SaveLearn
Effect of Dispersity on Dynamic Properties of Polymer Melts: Insights from Coarse-Grained Molecular Dynamics SimulationsSynthetic polymers have a distribution of chain lengths which can be characterized by dispersity, D. Macroscopic properties of polymers are influenced by chain mobility in the melt and manipulating D…Taofeek Tejuosho, Sohil Kollipara, Sumant Patankar et al.·Sep 26, 2024SaveLearn
Exploring the Convergence and Properties of Intrinsic Bond Orbitals in SolidsWe present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM)…Benjamin Wöckinger, Alexander Rumpf, Tobias Schäfer·Sep 26, 2024SaveLearn
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons:A Message Passing Neural Network ApproachAccurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure-properties relationships of molecular species, which has led to a proliferation…Maliheh Shaban Tameh, Veaceslav Coropceanu, Thomas A. R. Purcell et al.·Sep 26, 2024SaveLearn
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for -machine learningWe introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations…Simon León Krug, Danish Khan, O. Anatole von Lilienfeld·Sep 26, 2024SaveLearn
Density, speed of sound, refractive index and relative permittivity of methanol, propan-1-ol or pentan-1-ol + aniline liquid mixtures. Application of the Kirkwood-Fr\"ohlich modelDensities and speeds of sound at a temperature T = 298.15 K, relative permittivities at 1 MHz and refractive indices at the sodium D-line at T = (293.15 K to 303.15 K), all at a pressure p = 0.1…Fernando Hevia, Víctor Alonso, Juan Antonio González et al.·Sep 26, 2024SaveLearn
Thermodynamics of amide+amine mixtures. 5. Excess molar enthalpies of N,N-dimethylformamide or N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine systems. ERAS resultsExcess molar enthalpies, HmE, over the whole composition range have been determined for the liquid mixtures N,N-dimethylformamide (DMF) or N,N-dimethylacetamide (DMA) +…Fernando Hevia, Karine Ballerat-Busserolles, Yohann Coulier et al.·Sep 26, 2024SaveLearn
Thermodynamics of mixtures with strongly negative deviations from Raoult's law. XVI. Permittivities and refractive indices for 1-alkanol + di-n-propylamine systems at (293.15-303.15) K. Application of the Kirkwood-Fr\"ohlich modelRelative permittivities at 1 MHz, r, and refractive indices at the sodium D-line, nD, are reported at 0.1 MPa and at (293.15-303.15) K for the binary systems…Fernando Hevia, Ana Cobos, Juan Antonio González et al.·Sep 26, 2024SaveLearn