Coupled cluster cavity Born-Oppenheimer approximation for electronic strong couplingChemical and photochemical reactivity, as well as supramolecular organization and several other molecular properties, can be modified by strong interactions between light and matter. Theoretical…Sara Angelico, Tor S. Haugland, Enrico Ronca et al.·Aug 18, 2023SaveLearn
Understanding X-ray absorption in liquid water: triple excitations in multilevel coupled cluster theoryWe present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard coupled cluster…Sarai Dery Folkestad, Alexander C. Paul, Regina Paul et al.·Aug 18, 2023SaveLearn
The curious case of CO2 dissociation on Cu(110)Dissociation of CO2 on copper surfaces, a model system for understanding the elementary steps in catalytic conversion of CO2 to methanol has been extensively studied in the past. It is thought…Saurabh Kumar Singh, Pranav R. Shirhatti·Aug 18, 2023SaveLearn
Polarization-dependent Intensity Ratios in Double Resonance SpectroscopyDouble Resonance is a powerful method spectroscopic method that provides an unambiguous assignment of the rigorous quantum numbers of one state of a transition. However, there is often ambiguity as…Kevin K. Lehmann·Aug 18, 2023SaveLearn
Impact of Cavity on Molecular Ionization SpectraIonization phenomena are widely studied for decades. With the advent of cavity technology, the question arises how quantum light affects molecular ionization. As the ionization spectrum is recorded…Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum et al.·Aug 17, 2023SaveLearn
Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approachWe have developed an efficient scheme for the calculation of transition properties within the four-component relativistic equation-of-motion coupled-cluster (EOM-CC) method using the expectation…Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli et al.·Aug 17, 2023SaveLearn
Accurate machine learning force fields via experimental and simulation data fusionMachine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy.…Sebastien Röcken, Julija Zavadlav·Aug 17, 2023SaveLearn
Optimal transport distances to characterise electronic excitationsUnderstanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open problem. Distances…Annina Z. Lieberherr, Paola Gori-Giorgi, Klaas J. H. Giesbertz·Aug 17, 2023SaveLearn
Hybrid Classical/Machine-Learning Force Fields for the Accurate Description of Molecular Condensed-Phase SystemsElectronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are cheaper, but come…Moritz Thürlemann, Sereina Riniker·Aug 17, 2023SaveLearn
Spectroscopic constants from atomic properties: a machine learning approachWe present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive…Mahmoud A. E. Ibrahim, X. LiU, J. Pérez-Ríos·Aug 17, 2023SaveLearn
Tutorial: How to Train a Neural Network PotentialThe introduction of modern Machine Learning Potentials (MLP) has led to a paradigm change in the development of potential energy surfaces for atomistic simulations. By providing efficient access to…Alea Miako Tokita, Jörg Behler·Aug 17, 2023SaveLearn
Flexible DMRG-based framework for anharmonic vibrational calculationsWe present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model…Nina Glaser, Alberto Baiardi, Markus Reiher·Aug 16, 2023SaveLearn
Performance and Analysis of the Alchemical Transfer Method for Binding Free Energy Predictions of Diverse LigandsThe Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke…Lieyang Chen, Yujie Wu, Chuanjie Wu et al.·Aug 16, 2023SaveLearn
Extended Ensemble Molecular Dynamics for Thermodynamics of PhasesThe first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the…Gang Seob Jung, Yoshihide Yoshimoto, Kwang Jin Oh et al.·Aug 16, 2023SaveLearn
Architecture Optimization Dramatically Improves Reverse Bias Stability in Perovskite Solar Cells: A Role of Polymer Hole Transport LayersWe report that device architecture engineering has a substantial impact on the reverse bias instability that has been reported as a critical issue in commercializing perovskite solar cells. We…Fangyuan Jiang, Yangwei Shi, Tanka R. Rana et al.·Aug 16, 2023SaveLearn
Bound state breaking and the importance of thermal exchange-correlation effects in warm dense hydrogenHydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge…Zhandos Moldabekov, Sebastian Schwalbe, Maximilian Böhme et al.·Aug 15, 2023SaveLearn
Properties of Local Electronic StructuresThe simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the…Frederik Ø. Kjeldal, Janus J. Eriksen·Aug 15, 2023SaveLearn
Chemical reaction mechanism of pre-curing process of two-component adhesive based on deformation behavior for automobile hoodShearing test is carried out on the joint which bonded under different pre curing processes with two component adhesives of acrylic and epoxy resin respectively. The pre curing strength is obtained,…Jia Li, Jiao Li, Li Huang et al.·Aug 15, 2023SaveLearn
Robust Tensor Hypercontraction of the Particle-Particle Ladder Term in Equation-of-Motion Coupled Cluster TheoryOne method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for…Avdhoot Datar, Devin A. Matthews·Aug 15, 2023SaveLearn
Earth Mover's Distance as a metric to evaluate the extent of charge transfer in excitations using discretized real-space densitiesThis paper presents a novel theoretical measure, μEMD, based on the Earth Mover's Distance, for quantifying the density shift caused by electronic excitations in molecules. As input,…Zhe Wang, Jiashu Liang, Martin Head-Gordon·Aug 15, 2023SaveLearn
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields Under the MicroscopeAs the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the…Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko·Aug 14, 2023SaveLearn
Thermodynamics for Reduced Models of Chemical Reactions by PEA and QSSAPartial equilibrium approximation (PEA) and quasi-steady-state approximation (QSSA) are two classical methods for reducing complex macroscopic chemical reactions into simple computable ones. Previous…Liangrong Peng, Liu Hong·Aug 13, 2023SaveLearn
Dynamics of the dissociative electron attachment to EthanolWe report the detailed dynamics of the site selectivity observed in the dissociative electron attachment (DEA) process in ethanol based on the momentum images obtained using the velocity slice…Sukanta Das, Suvasis Swain, Vaibhav S. Prabhudesai·Aug 13, 2023SaveLearn
Fantastical Excited State Optimized Structures and Where to Find ThemThe quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can thereby…Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton et al.·Aug 12, 2023SaveLearn
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulationsThe transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires…Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek et al.·Aug 11, 2023SaveLearn