Full Breit Hamiltonian in the Multiwavelets FrameworkNew techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of f-elements and other strongly correlated materials that are present only as powders and not as…Christian Tantardini, Roberto Di Remigio Eikås, Magnar Bjørgve et al.·Sep 28, 2023SaveLearn
Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: optical and acoustical phonon modelsThe theory of linear and non-linear infrared response of vibrational Holstein polarons in one-dimensional lattices is presented in order to identify the spectral signatures of self-trapping…Cyril Falvo·Sep 27, 2023SaveLearn
General integrated rate law for complex self-assembly reactions reveals the mechanism of amyloid-beta co-aggregationAnalyzing kinetic experiments on protein aggregation using integrated rate laws has led to numerous advances in our understanding of the fundamental chemical mechanisms behind amyloidogenic disorders…Alexander J. Dear, Georg Meisl, Emil Axell et al.·Sep 27, 2023SaveLearn
The electron propagator for non-interacting particles: An alternative approach to quasi-degenerate perturbation theory (QDPT)This article presents an alternative formulation of quasi-degenerate perturbation theory (QDPT). The development results by simplifying established many-body (MB) techniques to systems of…Jochen Schirmer·Sep 27, 2023SaveLearn
Geometry-enhanced Pre-training on Interatomic PotentialsMachine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the…Taoyong Cui, Chenyu Tang, Mao Su et al.·Sep 27, 2023SaveLearn
Direct Sensing of Remote Nuclei: Expanding the Reach of Cross-Effect Dynamic Nuclear PolarizationDynamic Nuclear Polarization (DNP) has revolutionized the field of solid-state NMR spectroscopy by significantly enhancing the sensitivity of nuclear magnetic resonance experiments. Conventionally,…Amaria Javed, Asif Equbal·Sep 27, 2023SaveLearn
Universal click-chemistry approach for the DNA functionalization of nanoparticlesNanotechnology has revolutionized the fabrication of hybrid species with tailored functionalities. A milestone in this field is the DNA conjugation of nanoparticles, introduced almost 30 years ago,…Nicole Siegel, Hiroaki Hasebe, German Chiarelli et al.·Sep 27, 2023SaveLearn
Bound and autoionizing potential energy curves in the CH moleculeThis article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based…David Hvizdos, Joshua Forer, Viatcheslav Kokoouline et al.·Sep 26, 2023SaveLearn
Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHsAssuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the…Alberto Martín Santa Daría, Lola González-Sánchez, Sandra Gómez·Sep 26, 2023SaveLearn
Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude OscillatorsRepulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular…Almaz Khabibrakhmanov, Dmitry V. Fedorov, Alexandre Tkatchenko·Sep 26, 2023SaveLearn
Importance profiles. Visualization of atomic basis set requirementsRecent developments in fully numerical methods promise interesting opportunities for new, compact atomic orbital (AO) basis sets that maximize the overlap to fully numerical reference wave functions,…Susi Lehtola·Sep 26, 2023SaveLearn
Prediction of Fluorescence Quantum Yields using the Extended Thawed Gaussian ApproximationSpontaneous emission and internal conversion rates are calculated within harmonic approximations and compared to results obtained within the semi-classical extended thawed Gaussian approximation.…Michael Wenzel, Roland Mitric·Sep 26, 2023SaveLearn
Solvent Effects on Extractant Conformational Energetics in Liquid-Liquid Extraction: A Simulation Study of Molecular Solvents and Ionic LiquidsExtractant design in liquid-liquid extraction (LLE) is a research frontier of metal ion separations that typically focuses on the direct extractant-metal interactions. However, a more detailed…Xiaoyu Wang, Srikanth Nayak, Richard E. Wilson et al.·Sep 25, 2023SaveLearn
Understanding the Structure of QM7b and QM9 Quantum Mechanical Datasets Using Unsupervised LearningThis paper explores the internal structure of two quantum mechanics datasets (QM7b, QM9), composed of several thousands of organic molecules and described in terms of electronic properties.…Julio J. Valdés, Alain B. Tchagang·Sep 25, 2023SaveLearn
The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexesThe correct interpretation of magnetic properties in the weak-exchange regime has remained a challenging task for several decades. In this regime, the effective exchange interaction between local…Dumitru-Claudiu Sergentu, Boris Le Guennic, Rémi Maurice·Sep 25, 2023SaveLearn
On the thermodynamic theory of curvature-dependent surface tensionAn exact equation for determining the Tolman length (TL) as a function of radius is obtained and a computational procedure for solving it is proposed. As a result of implementing this procedure, the…Nikolay V. Alekseechkin·Sep 25, 2023SaveLearn
Nanoscale Patterning of Surface NanobubblesSurface nanobubbles forming on hydrophobic surfaces in water present an exciting opportunity as potential agents of top-down, bottom-up nanopatterning. The formation and characteristics of surface…Anayet Ullah Siddique, Rui Xie, Danielle Horlacher et al.·Sep 23, 2023SaveLearn
Grad DFT: a software library for machine learning enhanced density functional theoryDensity functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from…Pablo A. M. Casares, Jack S. Baker, Matija Medvidovic et al.·Sep 23, 2023SaveLearn
Machine Learning-Aided First-Principles Calculations of Redox PotentialsRedox potentials of electron transfer reactions are of fundamental importance for the performance and description of electrochemical devices. Despite decades of research, accurate computational…Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse·Sep 22, 2023SaveLearn
Understanding the language of molecules: Predicting pure component parameters for the PC-SAFT equation of state from SMILESA major bottleneck in developing sustainable processes and materials is a lack of property data. Recently, machine learning approaches have vastly improved previous methods for predicting molecular…Benedikt Winter, Philipp Rehner, Timm Esper et al.·Sep 21, 2023SaveLearn
Unitary Coupled-Cluster for Quantum Computation of Molecular Properties in a Strong Magnetic FieldIn truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian…Tanner Culpitt, Erik I. Tellgren, Fabijan Pavosevic·Sep 21, 2023SaveLearn
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatmentPartial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., ChemPhysChem 21,…Nisha Mehta, Jan M. L. Martin·Sep 21, 2023SaveLearn
A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin ASteered molecular dynamics (SMD) simulations for the calculation of free energies are well suited for high-throughput molecular simulations on a distributed infrastructure due to the simplicity of…Toni Giorgino, Gianni De Fabritiis·Sep 21, 2023SaveLearn
From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force FieldsRecent years have seen vast progress in the development of machine learned force fields (MLFFs) based on ab-initio reference calculations. Despite achieving low test errors, the reliability of MLFFs…J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller et al.·Sep 21, 2023SaveLearn
Digital twins kinetics of virtual free-radical copolymerization of vinyl monomers with stable radicals. 1. Methyl methacrylateThe first experience of virtual free-radical polymerization of a set of vinyl monomers in the framework of the digital twins (DTs) concept (Polymers 2023, 15, 2999) is extended to methyl…Elena F. Sheka·Sep 20, 2023SaveLearn