Time-Dependent Nuclear-Electronic Orbital Hartree-Fock Theory in a Strong Uniform Magnetic FieldThe Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of…Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren et al.·Dec 21, 2022SaveLearn
Registry-Dependent Potential for interfaces of water with grapheneAn anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body…Zhicheng Feng, Yuanpeng Yao, Jianxin Liu et al.·Dec 21, 2022SaveLearn
The Potential of MXene Materials as a Component in the Catalyst Layer for the Oxygen Evolution ReactionMXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications.…Michelle P. Browne, Daire Tyndall, Valeria Nicolosi·Dec 21, 2022SaveLearn
Binding Energies for Successive Addition Reaction of .OH with C60 : A Laboratory for Testing Frontier Molecular Orbital TheoryWe study the successive addition reaction of .OH on fullerene C60. We confirm that the lowest energy isomers of C60(OH)n form a belt of hydroxyl groups around the equator of C60, but ask the question…Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon et al.·Dec 20, 2022SaveLearn
Molecular vibrations in the presence of velocity-dependent forcesA semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are…Erik Tellgren, Tanner Culpitt, Laurens Peters et al.·Dec 20, 2022SaveLearn
A Physically-Consistent Chemical Dataset for the Simulation of N2-CH4 Shocked Flows Up to T=100,000KIn the previous work carried out in the scope of the Validation of Aerothermochemistry Models for Re-Entry Applications, it was verified that the G\"okcen chemical dataset provided…Mário Lino da Silva, João Vargas·Dec 19, 2022SaveLearn
Decomposing Chemical Space: Applications to the Machine Learning of Atomic EnergiesWe apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends…Frederik Ø. Kjeldal, Janus J. Eriksen·Dec 19, 2022SaveLearn
Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulationsUsing Brownian dynamics simulations, we investigate the effects of confinement, adsorption on surfaces and ion-ion interactions on the response of confined electrolyte solutions to oscillating…Thê Hoang Ngoc Minh, Gabriel Stoltz, Benjamin Rotenberg·Dec 19, 2022SaveLearn
An empirical spectroscopic model for eleven electronic states of VOPreviously-determined empirical energy levels are used to construct a rovibronic model for the X\,4-, A'\,4, A\,4, B\,4,…Qianwei Qu, Sergei N. Yurchenko, Jonathan Tennyson·Dec 19, 2022SaveLearn
Cold collisions of rovibrationally excited D2 moleculesThe H2+H2 system has long been considered as a benchmark system for ro-vibrational energy transfer in bimolecular collisions. However, most studies thus far have focused on collisions involving…James F. E. Croft, Pablo G. Jambrina, F. Javier Aoiz et al.·Dec 19, 2022SaveLearn
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalismWe describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G0W0 approximation and…Johannes Tölle, Garnet Kin-Lic Chan·Dec 18, 2022SaveLearn
Understanding and modeling polymers: The challenge of multiple scalesPolymer materials have the characteristic feature that they are multiscale systems by definition. Already the description of a single molecules involves a multitude of different scales, and…Friederike Schmid·Dec 17, 2022SaveLearn
Ab initio study of water dissociation on a charged Pd(111) surfaceInteractions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we…Karen Fidanyan, Guoyuan Liu, Mariana Rossi·Dec 17, 2022SaveLearn
Role of the molecular environment in quenching the irradiation-driven fragmentation of Fe(CO)5: a reactive molecular dynamics studyIrradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with…Benjamin Andreides, Alexey V. Verkhovtsev, Juraj Fedor et al.·Dec 16, 2022SaveLearn
Topological data analysis of vortices in the magnetically-induced current density in LiH moleculeA novel strategy for extracting axial (AV) and toroidal (TV) vortices in the magnetically-induced current density (MICD) in molecular systems is introduced, and its pilot application to LiH molecule…Małgorzata Olejniczak, Julien Tierny·Dec 16, 2022SaveLearn
Mechanism of delocalisation-enhanced exciton transport in disordered organic semiconductorsLarge exciton diffusion lengths generally improve the performance of organic semiconductor devices, since they enable energy to be transported farther during the exciton lifetime. However, the…Daniel Balzer, Ivan Kassal·Dec 16, 2022SaveLearn
Embedding vertex corrections in GW self-energy: theory, implementation, and outlookThe vertex function () within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations.…Guorong Weng, Rushil Mallarapu, Vojtech Vlcek·Dec 16, 2022SaveLearn
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and PitfallsNeural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their…Stephan Thaler, Gregor Doehner, Julija Zavadlav·Dec 15, 2022SaveLearn
Accelerated coupled cluster calculations with Procrustes orbital interpolationThe coupled cluster method is considered a gold standard in quantum chemistry, reliably giving energies that are exact within chemical accuracy (1.6 mHartree). However, even in the CCSD…Simon Elias Schrader, Simen Kvaal·Dec 15, 2022SaveLearn
Tutorial on the chemical potential of ions in water and porous materials: transport, isotherms, and electrical double layer theoryIn this tutorial we discuss the chemical potential of ions in water (i.e., in a salt solution, in an electrolyte phase) and inside (charged) nanoporous materials such as porous membranes. In water…P. M. Biesheuvel·Dec 15, 2022SaveLearn
Machine learning-guided computational screening of new bio-orthogonal click reactionsBio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only a limited number…Thijs Stuyver, Connor Coley·Dec 15, 2022SaveLearn
A statistical perspective on microsolvationThe lack of a procedure to determine equilibrium thermodynamic properties of a small system interacting with a bath is frequently seen as a weakness of conventional statistical mechanics. A typical…Mohammad Rahbar, Christopher J. Stein·Dec 14, 2022SaveLearn
Prediction of Nonlinear Specific Heat During Single Crystal HMX Phase TransitionWe develop a thermodynamically consistent chemo-thermo-mechanical model for the β→δ phase transition of energetic HMX crystals. In contrast to previous models, which either…C. W. Williams, K. Matous·Dec 14, 2022SaveLearn
Activating Cavity by ElectronsThe interaction of atoms and molecules with quantum light as realized in cavities has become a highly topical and fast growing field of research. This interaction leads to the formation of hybrid…Lorenz S. Cederbaum, Jacqueline Fedyk·Dec 14, 2022SaveLearn
Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approachesTime-dependent quantum chemical methods coupled to Gaussian basis sets are gaining popularity in modeling the electron dynamics of atoms and molecules interacting with intense laser fields. Two…Aleksander P. Woźniak, Maciej Lewenstein, Robert Moszyński·Dec 14, 2022SaveLearn