Comparative Density Functional Theory Study of Magnetic Exchange Coupling in Di-nuclear Transition Metal ComplexesMulti-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application…Henry C. Fitzhugh, James W. Furness, Mark R. Pederson et al.·Mar 30, 2023SaveLearn
Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-openingWe present a method to simulate ultrafast pump-probe time-resolved circular dichroism (TRCD) spectra based on time-dependent density functional theory trajectory surface hopping. The method is…Enrico Tapavicza, Trevor Reutershan, Travis Thompson·Mar 30, 2023SaveLearn
General exponential basis set parametrization: Application to time-dependent bivariational wave functionsWe present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in the sense of the…Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen·Mar 30, 2023SaveLearn
Common Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular DynamicsWe employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the…Vojtech Kostal, Philip E. Mason, Hector Martinez-Seara et al.·Mar 30, 2023SaveLearn
On the analogy between the restricted primitive model and capacitor circuits: Semi-empirical alternatives for over- and underscreening in the calculation of mean ionic activity coefficientsThe analogy between the restricted primitive model and capacitor circuits, originally described decades ago for the Mean Spherical Approximation, is explored to demonstrate its transferability in…Andrés González de Castilla, Simon Müller, Irina Smirnova·Mar 30, 2023SaveLearn
Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A review on gE-models, equations of state and molecular dynamicsDeep eutectic solvents (DESs) have gained attention in recent years as attractive alternatives to traditional solvents. There is a growing number of publications dealing with the thermodynamic…Andrés González de Castilla, Jan Philipp Bittner, Simon Müller et al.·Mar 30, 2023SaveLearn
Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atomsIn density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant (λ) averaged XC hole…Lin Hou, Tom J. P. Irons, Yanyong Wang et al.·Mar 30, 2023SaveLearn
Calculation of Thermodynamic Equilibria with the Predictive Electrolyte Model COSMO-RS-ES: Improvements for Low Permittivity SystemsThe predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25C in which strong ion pairing is expected due to a low static permittivity of the liquid…Simon Müller, Andrés González de Castilla, Christoph Taeschler et al.·Mar 29, 2023SaveLearn
Simple Computation of the MultiExp Gaussian Quadrature in Double PrecisionThe MultiExp Gaussian quadrature rule proposed by Gill and Chien has many compelling properties for the integration of radial integrands encountered in electronic structure, but thus far has only…Robert M. Parrish·Mar 29, 2023SaveLearn
Kernel based quantum machine learning at record rate : Many-body distribution functionals as compact representationsThe feature vector mapping used to represent chemical systems is a key factor governing the superior data-efficiency of kernel based quantum machine learning (QML) models applicable throughout…Danish Khan, Stefan Heinen, O. Anatole von Lilienfeld·Mar 28, 2023SaveLearn
Molecules in Environments: Towards Systematic Quantum Embedding of Electrons and Drude OscillatorsWe develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The…Matej Ditte, Matteo Barborini, Leonardo Medrano Sandonas et al.·Mar 28, 2023SaveLearn
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoisingAs quantum chemical properties have a dependence on their geometries, graph neural networks (GNNs) using 3D geometric information have achieved high prediction accuracy in many tasks. However, they…Hyeonsu Kim, Jeheon Woo, Seonghwan Kim et al.·Mar 28, 2023SaveLearn
A Machine Learning Approach Based on Range Corrected Deep Potential Model for Efficient Vibrational Frequency ComputationAs an ensemble average result, vibrational spectrum simulation can be time-consuming with high accuracy methods. We present a machine learning approach based on the range-corrected deep potential…Jitai Yang, Yang Cong, You Li et al.·Mar 28, 2023SaveLearn
Gaussian Process Regression Adaptive Density-Guided Approach: Towards Calculations of Potential Energy Surfaces for Larger MoleculesWe present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of technical and…Denis G. Artiukhin, Ian H. Godtliebsen, Gunnar Schmitz et al.·Mar 27, 2023SaveLearn
Contactium: A strongly correlated model systemAt the limit of an infinite confinement strength ω, the ground state of a system that comprises two fermions or bosons in a harmonic confinement interacting through the Fermi--Huang…Jerzy Cioslowski, Berthold-Georg Englert, Martin-Isbjörn Trappe et al.·Mar 27, 2023SaveLearn
Tunneling in a very slow ion-molecule reactionQuantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In…Robert Wild, Markus Nötzold, Malcolm Simpson et al.·Mar 27, 2023SaveLearn
Reducing the cost of neural network potential generation for reactive molecular systemsAlthough machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the…Krystof Brezina, Hubert Beck, Ondrej Marsalek·Mar 27, 2023SaveLearn
Anticorrosion properties of silica-based sol-gel coatings on steel -- the influence of hydrolysis and condensation conditionsIn this paper, we present indirect methods to define the change in the rates of hydrolysis and condensation reactions of a silica oxide network formed of (3-glycidoxypropyl)methyltriethoxysilane…Jolanta Gasiorek, Anna Gasiorek, Bartosz Babiarczuk et al.·Mar 24, 2023SaveLearn
Cell-format-dependent mechanical damage in silicon anodesIt is generally believed that silicon-based anodes for Li-ion batteries would benefit from stronger binders, as cyclic volume changes would not disrupt the cohesion of the composite electrode. Here,…Marco-Tulio F. Rodrigues, Sathish Rajendran, Stephen E. Trask et al.·Mar 24, 2023SaveLearn
Wave-Packet Surface Propagation for Light-Induced Molecular DissociationRecent advances in laser technology have enabled tremendous progress in photochemistry, at the heart of which is the breaking and formation of chemical bonds. Such progress has been greatly…Shengzhe Pan, Zhaohan Zhang, Chenxi Hu et al.·Mar 24, 2023SaveLearn
Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular DynamicsThe hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors…Renxi Liu, Mohan Chen·Mar 24, 2023SaveLearn
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular DynamicsWe prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnetic Berry forces are…Xuezhi Bian, Zhen Tao, Yanze Wu et al.·Mar 24, 2023SaveLearn
Probing C-I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption SpectroscopyThe UV photochemistry of small heteroaromatic molecules serves as a testbed for understanding fundamental photoinduced transformations in moderately complex compounds, including isomerization,…Benjamin W. Toulson, Diptarka Hait, Davide Faccialà et al.·Mar 23, 2023SaveLearn
Power Law in a Bounded Range: Estimating the Lower and Upper Bounds from Sample DataPower law distributions are widely observed in chemical physics, geophysics, biology, and beyond. The independent variable x of these distributions has an obligatory lower bound and in many cases…Huan-Xiang Zhou·Mar 23, 2023SaveLearn
GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systemsGMP-Featurizer is a lightweight, accurate, efficient, and scalable software package for calculating the Gaussian Multipole (GMP) features GMP for a variety of atomic systems with elements…Xiangyun Lei, Joseph Montoya·Mar 23, 2023SaveLearn