Interatomic force from neural network based variational quantum Monte CarloAccurate ab initio calculations are of fundamental importance in physics, chemistry, biology, and materials science, which have witnessed rapid development in the last couple of years with the help…Yubing Qian, Weizhong Fu, Weiluo Ren et al.·Jul 16, 2022SaveLearn
Investigation of the electronic structure of biphenylene ribbons of the armchair typeThe electronic structure of chair-type biphenylene ribbons is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression is obtained for the…Gennadiy Ivanovich Mironov·Jul 15, 2022SaveLearn
Uncertainty quantification for predictions of atomistic neural networksThe value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture of the PhysNet NN…Luis Itza Vazquez-Salazar, Eric D. Boittier, M. Meuwly·Jul 14, 2022SaveLearn
Selectivity in single-molecule reactions by tip-induced redox chemistryControlling selectivity of reactions is a quest in chemistry. Here, we demonstrate reversible and selective bond formation and dissociation promoted by tip-induced reduction-oxidation reactions on a…Florian Albrecht, Shadi Fatayer, Iago Pozo et al.·Jul 14, 2022SaveLearn
Assessing transition rates as functions of environmental variablesWe present a method to estimate the transition rates of molecular systems under different environmental conditions which cause the formation or the breaking of bonds and require the sampling of the…Luca Donati, Marcus Weber·Jul 13, 2022SaveLearn
Thermal diffusion of ionic species in charged nanochannelsDiffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental…Wei Qiang Chen, Majid Sedighi, Andrey P Jivkov·Jul 13, 2022SaveLearn
Microwave-free J-driven DNP (MF-JDNP): A proposal for enhancing the sensitivity of solution-state NMRJ-driven Dynamic Nuclear Polarization (JDNP) was recently proposed for enhancing the sensitivity of solution-state nuclear magnetic resonance (NMR), while bypassing the limitations faced by…Maria Grazia Concilio, Lucio Frydman·Jul 13, 2022SaveLearn
Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle EnergiesWe apply the renormalized singles with correlation (RSc) Green's function in the GW approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function…Jiachen Li, Weitao Yang·Jul 13, 2022SaveLearn
Interaction frames in solid-state NMR: A case study for chemical-shift-selective irradiation schemesInteraction frames play an important role in describing and understanding experimental schemes in magnetic resonance. They are often used to eliminate dominating parts of the spin Hamiltonian, e.g.,…Matías Chávez, Matthias Ernst·Jul 12, 2022SaveLearn
Attochemistry Regulation of Charge MigrationCharge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure and the CM…Aderonke S. Folorunso, François Mauger, Kyle A. Hamer et al.·Jul 12, 2022SaveLearn
A continuous approach to Floquet theory for pulse-sequence optimization in solid-state NMRWe present a framework that uses a continuous frequency space to describe and design solid-state NMR experiments. The approach is similar to the well established Floquet treatment for NMR, but is not…Matías Chávez, Matthias Ernst·Jul 12, 2022SaveLearn
Dual Exponential Coupled Cluster Theory: Unitary Adaptation, Implementation in the Variational Quantum Eigensolver Framework and Pilot ApplicationsIn this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using…Dipanjali Halder, V. S. Prasannaa, Rahul Maitra·Jul 12, 2022SaveLearn
Barrier-crossing times for different non-Markovian friction in well and barrier - A numerical studyWe introduce a generalized Langevin model system for different non-Markovian effects in the well and barrier regions of a potential, and use it to numerically study the dependence of the…Florian N. Brünig, Roland R. Netz, Julian Kappler·Jul 11, 2022SaveLearn
Extending density functional theory with near chemical accuracy beyond pure waterDensity functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can…Suhwan Song, Stefan Vuckovic, Youngsam Kim et al.·Jul 9, 2022SaveLearn
Nuclear cusps and singularities in the non-additive kinetic potential bi-functional from analytical inversionThe non-additive kinetic potential vNAD is a key quantity in density-functional theory (DFT) embedding methods, such as frozen density embedding theory and partition DFT. vNAD…Mojdeh Banafsheh, Tomasz A. Wesolowski, Tim Gould et al.·Jul 9, 2022SaveLearn
New Local Explorations of the Unitary Coupled Cluster Energy LandscapeThe recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ansätze prompted us…Harper R. Grimsley, Nicholas J. Mayhall·Jul 8, 2022SaveLearn
Sharp zero-phonon lines of single organic molecules on a hexagonal boron-nitride surfaceSingle fluorescent molecules embedded in the bulk of host crystals have proven to be excellent probes of the dynamics in their nano environment, thanks to their narrow (about 0.1 μeV) optical…Robert Smit, Arash Tebyani, Jil Hameury et al.·Jul 8, 2022SaveLearn
Preparation of Vibrational Quasi-Bound States of the Transition State Complex BrHBr from the Bihalide Ion BrHBr-Efficient strategies that allow the preparation of molecular systems in particular vibrational states are important in the application of quantum control schemes to chemical reactions. In this paper,…Luis H. Delgado G, Carlos A. Arango, José G. López·Jul 8, 2022SaveLearn
Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional TheoryGround-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In…Aaron D. Kaplan, Mel Levy, John P. Perdew·Jul 8, 2022SaveLearn
Decoupled measurement and modeling of interface reaction kinetics of ion-intercalation battery electrodesUltrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power…Ruoyu Xiong, Mengyuan Zhou, Longhui Li et al.·Jul 8, 2022SaveLearn
Quantum chemical roots of machine-learning molecular similarity descriptorsIn this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is…Stefan Gugler, Markus Reiher·Jul 7, 2022SaveLearn
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis setsThe Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for…Shivesh Pathak, Ignacio Ema López, Alex J. Lee et al.·Jul 7, 2022SaveLearn
A Kinetic Study of the Gas-Phase O( 1 D) + CH3OH and O( 1 D) + CH3CN Reactions. Low Temperature Rate Constants and Atomic Hydrogen Product YieldsAtomic oxygen in its first excited singlet state, O(1 D), is an important species in the photochemistry of several planetary atmospheres and has been predicted to be a potentially important reactive…Kevin K. M. Hickson, Jean-Christophe Loison·Jul 7, 2022SaveLearn
Polychromatic Excitation of Delocalized Long-Lived Proton Spin States in Aliphatic ChainsLong-lived states (LLS) involving pairs of magnetically inequivalent but chemically equivalent proton spins in aliphatic (CH2)n chains can be excited by simultaneous application of weak…Anna Sonnefeld, Geoffrey Bodenhausen, Kirill Sheberstov·Jul 7, 2022SaveLearn
2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functionsThe third-order response lies at the heart of simulating and interpreting nonlinear spectroscopies ranging from two dimensional infrared (2D-IR) to 2D electronic (2D-ES), and 2D sum frequency…Kenneth A. Jung, Thomas E. Markland·Jul 6, 2022SaveLearn