Topical Review: Extracting Molecular Frame Photoionization Dynamics from Experimental DataMethods for experimental reconstruction of molecular frame (MF) photoionization dynamics, and related properties - specifically MF photoelectron angular distributions (PADs) and continuum density…Paul Hockett, Varun Makhija·Sep 9, 2022SaveLearn
SPT-NRTL: A physics-guided machine learning model to predict thermodynamically consistent activity coefficientsThe availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a…Benedikt Winter, Clemens Winter, Timm Esper et al.·Sep 9, 2022SaveLearn
CH4·F- revisited: Full-dimensional ab initio potential energy surface and variational vibrational statesThe automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH4·F- complex using the ROBOSURFER program package. The new potential…Dóra Papp, Viktor Tajti, Gustavo Avila et al.·Sep 9, 2022SaveLearn
Pathfinder -- Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-based ApproachWhile the field of first-principles explorations into chemical reaction space has been continuously growing, the development of strategies for analyzing resulting chemical reaction networks (CRNs) is…Paul L. Türtscher, Markus Reiher·Sep 8, 2022SaveLearn
ipie: A Python-based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUsWe report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization of…Fionn D. Malone, Ankit Mahajan, James S. Spencer et al.·Sep 8, 2022SaveLearn
Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large MoleculesMachine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the…Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela et al.·Sep 8, 2022SaveLearn
Nonlinear electrochemical impedance spectroscopy for lithium-ion battery model parameterizationIn this work we analyse the local nonlinear electrochemical impedance spectroscopy (NLEIS) response of a lithium-ion battery and estimate model parameters from measured NLEIS data. The analysis…T. L. Kirk, A. Lewis-Douglas, D. A. Howey et al.·Sep 8, 2022SaveLearn
Interaction at a Distance: Xenon Migration in MbThe transport of ligands, such as NO or O2, through internal cavities is essential for the function of globular proteins, including hemoglobin, myoglobin (Mb), neuroglobin, truncated hemoglobins,…Haydar Taylan Turan, Eric Boittier, Markus Meuwly·Sep 8, 2022SaveLearn
Total lineshape analysis of α-tetrahydrofuroic acid 1H NMR spectraThe 1H NMR spectra of L-proline oxygen analogous, alpha-tetrahydrofuroic acid, 7-spins nonsymmetric spin system with strongly pronounced non-first order effects were analyzed by ANATOLIA total…Artemiy I. Nichugovskiy, Dmitry A. Cheshkov·Sep 8, 2022SaveLearn
High-dimensional neural network potentials for accurate vibrational frequencies: The formic acid dimer benchmarkIn recent years, machine learning potentials (MLP) for atomistic simulations have attracted a lot of attention in chemistry and materials science. Many new approaches have been developed with the…Dilshana Shanavas Rasheeda, Alberto Martín Santa Daría, Benjamin Schröder et al.·Sep 7, 2022SaveLearn
Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane ChainsWe report an update and enhancement of the ACONFL (conformer energies of large alkanes [Ehlert, S.; Grimme, S.; Hansen, A. J. Phys. Chem. A 2022, 126, 3521-3535]) dataset. For the ACONF12…Golokesh Santra, Jan M. L. Martin·Sep 7, 2022SaveLearn
Population Trap in X-ray-induced Ultrafast Nonadiabatic Dynamics of Tropone Probed at the O(1s) pre-edgeNonadiabatic transition (NAT) drives a variety of x-ray-induced photochemistry and photophysics used in nature and various fields. To clarify the x-ray-induced NAT dynamics, we performed nonadiabatic…Kaoru Yamazaki, Katsumi Midorikawa·Sep 7, 2022SaveLearn
Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH methodWe introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of the number of terms…Sudip Sasmal, Oriol Vendrell·Sep 7, 2022SaveLearn
Coordination chemistry in molecular symmetry adapted spin space (mSASS)Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence,…R. Matthias Geilhufe, Jeffrey D. Rinehart·Sep 7, 2022SaveLearn
A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational PropertiesAccurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often…Johannes Hoja, Alexander List, A. Daniel Boese·Sep 6, 2022SaveLearn
Attosecond metrology of 2D charge distribution in moleculesPhotoionization as a half-scattering process is not instantaneous. Usually, time delays in photoionization are of the order of few tens of attoseconds (1 as = 10-18 s). While going from a single…V. Loriot, A. Boyer, S. Nandi et al.·Sep 6, 2022SaveLearn
Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid AmmoniaBirch reduction is a time-proven way to hydrogenate aromatic hydrocarbons (such as benzene), which relies on the reducing power of electrons released from alkali metals into liquid ammonia. We have…Tatiana Nemirovich, Vojtech Kostal, Jakub Copko et al.·Sep 6, 2022SaveLearn
Strong coupling in chiral cavities: nonperturbative framework for enantiomer discriminationThe development of efficient techniques to distinguish mirror images of chiral molecules (enantiomers) is very important in both chemistry and physics. Enantiomers share most molecular properties…Rosario R. Riso, Laura Grazioli, Enrico Ronca et al.·Sep 5, 2022SaveLearn
A smooth basis for atomistic machine learningMachine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighbourhood of each atom in the system. Symmetry…Filippo Bigi, Kevin Huguenin-Dumittan, Michele Ceriotti et al.·Sep 5, 2022SaveLearn
Kinetics Parameter Optimization via Neural Ordinary Differential EquationsChemical kinetics mechanisms are essential for understanding, analyzing, and simulating complex combustion phenomena. In this study, a Neural Ordinary Differential Equation (Neural ODE) framework is…Xingyu Su, Weiqi Ji, Jian An et al.·Sep 5, 2022SaveLearn
Identification of the decay pathway of photoexcited nucleobasesThe identification of the decay pathway of the nucleobase uracil after being photoexcited by ultraviolet (UV) light has been a long standing problem. Various theoretical models have been proposed but…Xiangxu Mu, Ming Zhang, Jiechao Feng et al.·Sep 5, 2022SaveLearn
Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics studyThe local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing…Ioannis Skarmoutsos, Ricardo L. Mancera, Stefano Mossa et al.·Sep 5, 2022SaveLearn
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox ReactionKohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron…Sagarmoy Mandal, Ritama Kar, Bernd Meyer et al.·Sep 3, 2022SaveLearn
A Unified Statistical Procedure to Analyse Irreversible Thermal CurvesDNA hybridisation experiments are crucial for studying the thermodynamic and kinetic profiles of various systems in nucleic acid chemistry. The phenomenon of hysteresis is commonly observed in many…Sanjay Chaudhuri, Dang Trung Kien, Gopinatha Suresh Kumar et al.·Sep 2, 2022SaveLearn
Non-Markovianity between site-pairs in FMO complex using discrete-time quantum jump modelThe Fenna-Mathews-Olson (FMO) complex present in green sulphur bacteria is known to mediate the transfer of excitation energy between light-harvesting chlorosomes and membrane-embedded bacterial…Mousumi Kundu, C. M. Chandrashekar·Sep 2, 2022SaveLearn