How effectively does the index of hydrogen deficiency in carbohydrates used in potassium nitrate propellant affect enthalpy change and its performance?This work looks at the relationship between the index of hydrogen deficiency (IHD) and the enthalpy of combustion of "sugar propellant," as well as the performance of carbohydrates with similar IHD…Sebastian Grabowski·Mar 11, 2023SaveLearn
Repartitioned Brillouin-Wigner Perturbation Theory with a Size-Consistent Second-Order Correlation EnergySecond-order Mller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such…Kevin Carter-Fenk, Martin Head-Gordon·Mar 11, 2023SaveLearn
Response to Comment on Ultradense protium p(0) and deuterium D(0) and their relation to ordinary Rydberg matter: a review [Physica Scripta 94 (2019) 075005]In this answer to the Comment by Hansen and Engelen it is shown, that if there is any violation of the baryon number conservation law in H(0) nuclear reactions, it is not at all of the form that the…Leif Holmlid·Mar 10, 2023SaveLearn
Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular DynamicsComputing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this…Thomas Pigeon, Gabriel Stoltz, Manuel Corral-Valero et al.·Mar 10, 2023SaveLearn
A similarity renormalization group approach to Green's function methodsThe family of Green's function methods based on the GW approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its…Antoine Marie, Pierre-François Loos·Mar 10, 2023SaveLearn
Potential energy surfaces for electron dynamics from a model of localized Gaussian wave packets with valence-bond spin-coupling: high-harmonic generation spectra from H and He atomsPotential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum…Koji Ando·Mar 10, 2023SaveLearn
A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction MethodMany-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly…David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera et al.·Mar 10, 2023SaveLearn
Microscopic Theory, Analysis, and Interpretation of Conductance Histograms in Molecular JunctionsMolecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring…Leopoldo Mejía, Pilar Cossio, Ignacio Franco·Mar 10, 2023SaveLearn
Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular DynamicsDrude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a…Amro Dodin, Phillip L. Geissler·Mar 9, 2023SaveLearn
Vibrational polariton transport in disordered mediaChemical reactions and energy transport phenomena have been experimentally reported to be significantly affected by strong light-matter interactions and vibrational polariton formation. These…Enes Suyabatmaz, Raphael F. Ribeiro·Mar 9, 2023SaveLearn
Many-body Theory Calculations of Positron Binding to Halogenated HydrocarbonsPositron binding energies in halogenated hydrocarbons are calculated ab initio using many-body theory. For chlorinated molecules, including planars for which the interaction is highly…J. P. Cassidy, J. Hofierka, B. Cunningham et al.·Mar 9, 2023SaveLearn
Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier HeightsEnergy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy…Bikash Kanungo, Aaron D. Kaplan, Chandra Shahi et al.·Mar 9, 2023SaveLearn
Computational analysis of chemical reactions using a variational quantum eigensolver algorithm without specifying spin multiplicityThe analysis of a chemical reaction along the ground state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separately computed…Soichi Shirai, Hokuto Iwakiri, Keita Kanno et al.·Mar 9, 2023SaveLearn
Computational Design of Molecular Probes for Electronic Pre-Resonance Raman Scattering MicroscopyRecently developed electronic pre-resonance stimulated Raman scattering (epr-SRS) microscopy, in which the Raman signal of a dye is significantly boosted by setting the incident laser frequency near…Jiajun Du, Xuecheng Tao, Tomislav Begušić et al.·Mar 8, 2023SaveLearn
Time-resolved imaging of an elusive molecular reaction: hydrogen roaming in acetonitrileRoaming has been proposed as a possible mechanism contributing to molecular dissociation in which the fragments can move around one another at relatively large intermolecular distances before…Debadarshini Mishra, Aaron C. LaForge, Lauren M. Gorman et al.·Mar 8, 2023SaveLearn
Spin selective charge recombination in chiral donor-bridge-acceptor triadsIn this paper we outline a physically motivated framework for describing spin-selective recombination processes in chiral systems, from which we derive spin-selective reaction operators for…Thomas P. Fay, David T. Limmer·Mar 8, 2023SaveLearn
Hybrid quantum-classical dynamics of pure-dephasing systemsWe consider the interaction dynamics of a classical oscillator and a quantum two-level system for different pure-dephasing Hamiltonians of the type $H(q,p)=HC(q,p)1+HI(q,p)…Giovanni Manfredi, Antoine Rittaud, Cesare Tronci·Mar 8, 2023SaveLearn
Atomic Representations of Local and Global Chemistry in Complex AlloysThe exceptional properties observed in complex concentrated alloys (CCAs) arise from the interplay between crystalline order and chemical disorder at the atomic scale, complicating a unique…Megan J. McCarthy, Jacob Startt, Rémi Dingreville et al.·Mar 8, 2023SaveLearn
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small MoleculesWe report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system…Z. Sukurma, M. Schlipf, M. Humer et al.·Mar 7, 2023SaveLearn
Breaking Barriers in Ultrafast Spectroscopy and Imaging Using 100 kHz Amplified Yb-Laser SystemsUltrafast spectroscopy and imaging have become tools utilized by a broad range of scientists involved in materials, energy, biological, and chemical sciences. Commercialization of ultrafast…Paul M. Donaldson, Greg M. Greetham, Chris T. Middleton et al.·Mar 7, 2023SaveLearn
Wigner kernels: body-ordered equivariant machine learning without a basisMachine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules…Filippo Bigi, Sergey N. Pozdnyakov, Michele Ceriotti·Mar 7, 2023SaveLearn
Comparing semiclassical mean-field and 1-exciton approximations in evaluating optical response under strong light-matter coupling conditionsThe rigorous quantum mechanical description of the collective interaction of many molecules with the radiation field is usually considered numerically intractable, and approximation schemes must be…Bingyu Cui, Maxim Sukharev, Abraham Nitzan·Mar 7, 2023SaveLearn
In-Silico Characterization of Nanoparticle CatalystsNanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of…Björn Kirchhoff, Christoph Jung, Daniel Gaissmaier et al.·Mar 7, 2023SaveLearn
Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+UExtended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+U correction based…Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre et al.·Mar 7, 2023SaveLearn
Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffractionDirectly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt…Elio G. Champenois, Nanna H. List, Matthew Ware et al.·Mar 7, 2023SaveLearn