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
Shadow molecular dynamics and atomic cluster expansions for flexible charge modelsA shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density…James Goff, Yu Zhang, Christian F. A. Negre et al.·Mar 22, 2023SaveLearn
Transcorrelated coupled cluster methods. II. Molecular systemsWe demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled…Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos et al.·Mar 22, 2023SaveLearn
On the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phaseWe implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS…Alec J. Coffman, Zuxin Jin, Junhan Chen et al.·Mar 22, 2023SaveLearn
Numerical simulation of self-oscillating catalytic reaction in a plug-flow reactorSelf-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric…N. V. Peskov, M. M. Slinko·Mar 21, 2023SaveLearn
Reaction dynamics for the Cl(2P) + XCl XCl + Cl(2P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surfaceGlobally accurate full-dimensional ground state potential energy surface (PES) for the Cl(2P) + XCl HCl + Cl(2P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed…Qiang Li, Mingjuan Yang, Hongwei Song et al.·Mar 21, 2023SaveLearn
Modeling photoassociative spectra of ultracold NaK+KA model for photoassociation of ultracold atoms and molecules is presented, and applied to the case of 39K and 23Na39K bosonic particles. The model relies on the assumption that…Baraa Shammout, Leon Karpa, Silke Ospelkaus et al.·Mar 21, 2023SaveLearn
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ionsRecent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the gas phase. Here, we…Ardita Kilaj, Silvan Käser, Jia Wang et al.·Mar 21, 2023SaveLearn
Solution-processed NiPS3 thin films from Liquid Exfoliated Inks with Long-Lived Spin-Entangled ExcitonsAntiferromagnets are promising materials for future opto-spintronic applications since they show spin dynamics in the THz range and no net magnetization. Recently, layered van der Waals (vdW)…Andrii Shcherbakov, Kevin Synnatschke, Stanislav Bodnar et al.·Mar 21, 2023SaveLearn
Excited electronic states of Sr2: ab initio predictions and experimental observation of the 21+u stateDespite its apparently simple nature with four valence electrons, the strontium dimer constitutes a challenge for modern electronic structure theory. Here we focus on excited electronic states of…Jacek Szczepkowskia, Marcin Gronowski, Anna Grochola et al.·Mar 21, 2023SaveLearn
Transfer-Learned Potential Energy Surfaces: Towards Microsecond-Scale Molecular Dynamics Simulations in the Gas Phase at CCSD(T) QualityThe rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the…Silvan Käser, Markus Meuwly·Mar 21, 2023SaveLearn
AlphaMat: A Material Informatics Hub Connecting Data, Features, Models and ApplicationsThe development of modern civil industry, energy and information technology is inseparable from the rapid explorations of new materials, which are hampered by months to years of painstaking attempts,…Zhilong Wang, Junfei Cai, An Chen et al.·Mar 21, 2023SaveLearn