Flux dependence of helium retention in clean W(110): Experimental evidence for He self-trappingHelium (He) retention in tungsten (W) is a concern in fusion reactors since it could be detrimental to plasma facing components performance and influence the fusion fuel balance. He being not soluble…A. Dunand, M. Minissale, T. Angot et al.·Dec 6, 2022SaveLearn
The development of an electrochemical sensor for antibiotics in milk based on machine learning algorithmsPresent study is dedicated to the problem of electrochemical analysis of multicomponent mixtures such as milk. A combination of cyclic voltammetry facilities and machine learning technique made it…Timur A. Aliev, Vadim E. Belyaev, Anastasiya V. Pomytkina et al.·Dec 6, 2022SaveLearn
GAUCHE: A Library for Gaussian Processes in ChemistryWe introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty…Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss et al.·Dec 6, 2022SaveLearn
Effect of Nano-Confinement on NMR Relaxation of Heptane in Kerogen from MD Simulations and MeasurementsKerogen-rich shale reservoirs will play a key role during the energy transition, yet the effects of nano-confinement on the NMR relaxation of hydrocarbons in kerogen are poorly understood. We use…Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki et al.·Dec 5, 2022SaveLearn
On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoidsTrajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of…Graziano Amati, Johan E. Runeson, Jeremy O. Richardson·Dec 5, 2022SaveLearn
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical DynamicsVibrational strong coupling (VSC) provides a novel means to modify chemical reactions and energy transfer pathways. To efficiently model chemical dynamics under VSC in the collective regime, herein a…Tao E. Li, Sharon Hammes-Schiffer·Dec 5, 2022SaveLearn
Delayed burst of particles from Ar matrices doped with CH4 and radical-radical interactionThe delayed explosive desorption of particles from Ar matrices doped with methane stimulated by an electron irradiation was studied in the extended concentration range from 1% to 10% using emission…E. Savchenko, I. Khyzhniy, S. Uyutnov et al.·Dec 5, 2022SaveLearn
Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular DynamicsGraph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian…Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson·Dec 5, 2022SaveLearn
A quantum-mechanical investigation of O(3P) + CO scattering cross sections at superthermal collision energiesThe kinetics and energetic relaxation associated with collisions between fast and thermal atoms are of fundamental interest for escape and therefore also for the evolution of the Mars atmosphere. The…Sanchit Chhabra, Marko Gacesa, Malathe S. Khalil et al.·Dec 4, 2022SaveLearn
Electron correlation in the Iron(II) Porphyrin by NOF approximationsThe relative stability of the singlet, triplet, and quintet spin states of Iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted…Juan Felipe Huan Lew-Yee, Jorge M. del Campo, Mario Piris·Dec 3, 2022SaveLearn
Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital FunctionalThis work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic…Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo·Dec 3, 2022SaveLearn
Obtaining transferable chemical insight from solving machine-learning classification problems: Thermodynamical properties prediction, atomic composition as good as Coulomb matrixMachine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or…Leon Alday-Toledo, Roberto Bernal-Jaquez, Saul Zapotecas-Martinez et al.·Dec 2, 2022SaveLearn
Gibbs-Helmholtz Graph Neural Network: capturing the temperature dependency of activity coefficients at infinite dilutionThe accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution γij∞) is essential for developing novel…Edgar Ivan Sanchez Medina, Steffen Linke, Martin Stoll et al.·Dec 2, 2022SaveLearn
Local-order fluctuations in Kob-Andersen-type glass formersNotwithstanding decades of work, we still lack a satisfactory understanding of the structural relaxation that takes place as a liquid is rapidly cooled to form a glass. The present paper discusses a…John Çamkıran, Fabian Parsch, Glenn D. Hibbard·Dec 2, 2022SaveLearn
Deposition of Reduced Graphene Oxide Thin Film by Spray Pyrolysis Method for Perovskite Solar CellThe Perovskite absorber layer, the electron transport layer (ETL), the hole transport layer (HTL), and the transparent conducting oxide layer (TCO) are the major components that make up a Perovskite…Manoj Pandey, Dipendra Hamal, Deepak Subedi et al.·Dec 2, 2022SaveLearn
Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernelWe present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels…Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger et al.·Dec 1, 2022SaveLearn
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum ChemistryMulticomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described…Irina Samsonova, Gabrielle B. Tucker, Naresh Alaal et al.·Dec 1, 2022SaveLearn
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfacesIndependent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal…James Gardner, Daniel Corken, Svenja M. Janke et al.·Dec 1, 2022SaveLearn
Dissociative Excitation of Nitromethane Induced by Electron Impact in the Ultraviolet-Visible SpectrumThe excitation of nitromethane CH3NO2, which is an important propellant and prototypic molecule for large class of explosives, has been investigated by electron impact and subsequent emission…Juraj Országh, Anita Ribar, Marián Danko et al.·Nov 30, 2022SaveLearn
Inverse molecular design and parameter optimization with H\"uckel theory using automatic differentiationSemi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model still in widespread use…R. A. Vargas-Hernández, K. Jorner, R. Pollice et al.·Nov 30, 2022SaveLearn
The structure of the density-potential mapping. Part I: Standard density-functional theoryThe Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body…Markus Penz, Erik I. Tellgren, Mihály A. Csirik et al.·Nov 29, 2022SaveLearn
Machine learning potentials from transfer learning of periodic correlated electronic structure methods: Application to liquid water with AFQMC, CCSD, and CCSD(T)Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances…Michael S. Chen, Joonho Lee, Hong-Zhou Ye et al.·Nov 29, 2022SaveLearn
UV/vis-to-IR Photonic Down Conversion Mediated by Excited State Vibrational PolaritonsThis work proposes a new photophysical phenomenon whereby UV/vis excitation of a molecule involving a Franck-Condon (FC) active vibration yields infrared (IR) emission by strong coupling to an…Connor K. Terry Weatherly, Justin Provazza, Emily A. Weiss et al.·Nov 29, 2022SaveLearn
Synthetic data enable experiments in atomistic machine learningMachine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task,…John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer·Nov 29, 2022SaveLearn
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption SpectroscopyFirst principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging…Torsha Moitra, Lukas Konecny, Marius Kadek et al.·Nov 29, 2022SaveLearn