Effect of phase and time coupling on NMR relaxation rate by random walk in phase spaceThe phase time coupling effect on NMR relaxation is investigated based on coupled and uncoupled phase diffusion. The results indicate that phase and time coupling could significantly impact the NMR…Guoxing Lin·Jan 17, 2023SaveLearn
Enhancement of photocatalytic performance of V2O5 by rare-earth ions doping, synthesized by facile hydrothermal techniqueThe rare-earth (RE) elements [Holmium (Ho) and Ytterbium (Yb)] doped vanadium pentoxide (V2O5) with a series of doping concentrations (1 mol.%, 3 mol.%, and 5 mol.%) have been successfully…M. H. Kabir, M. Z. Hossain, M. A. Jalil et al.·Jan 17, 2023SaveLearn
Real-time polarimetry of hyperpolarized 13C nuclear spins using an atomic magnetometerWe introduce a method for non-destructive quantification of nuclear spin polarization, of relevance to hyperpolarized spin tracers widely used in magnetic resonance from spectroscopy to in vivo…Kostas Mouloudakis, Sven Bodenstedt, Marc Azagra et al.·Jan 16, 2023SaveLearn
Complexity Reduction in Density Functional Theory: Locality in Space and EnergyWe present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our…William Dawson, Eisuke Kawashima, Laura E. Ratcliff et al.·Jan 16, 2023SaveLearn
Weak-Field Coherent Control of Ultrafast Molecule MakingCoherent control of ultrafast molecule making from colliding reactants is crucial for realizing coherent control of binary photoreactions (CCBP). To handle diverse excitation scenarios, feasibility…Moran Geva, Yonathan Langbeheim, Arie Landau et al.·Jan 14, 2023SaveLearn
A Finite Element Formulation to Three-Dimensionally Resolve Space-Charge Layers in Solid ElectrolytesAll-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant…Stephan Sinzig, Thomas Hollweck, Christoph P. Schmidt et al.·Jan 14, 2023SaveLearn
On the unusual Stokes shift in the smallest PPE dendrimer building block: Role of the vibronic symmetry on the band origin?1,3-bis(phenylethynyl)benzene is the primary chromophore of light-harvesting polyphenylene ethynylene (PPE) dendrimers. It is experimentally known to share the same absorption spectrum as its pair of…Joachim Galiana, Benjamin Lasorne·Jan 14, 2023SaveLearn
Relativistic semistochastic heat-bath configuration interactionIn this work we present the extension of semistochastic heat-bath configuration interaction (SHCI) to work with any two-component and four-component Hamiltonian. Vertical detachment energy (VDE) of…Xubo Wang, Sandeep Sharma·Jan 14, 2023SaveLearn
Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air-water InterfaceIn the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface…Shane W. Devlin, Amanda A. Chen, Sasawat Jamnuch et al.·Jan 13, 2023SaveLearn
Comparing real-time coupled cluster methods through simulation of collective Rabi oscillationsThe time-dependent equation-of-motion coupled cluster (TD-EOM-CC) and time-dependent coupled cluster (TDCC) methods are compared by simulating Rabi oscillations for different numbers of…Andreas S. Skeidsvoll, Henrik Koch·Jan 13, 2023SaveLearn
Mid-infrared assisted water electrolysis as a method to substantially push down the overpotential of the oxygen evolution reactionPhotocatalytic- and Photoelectrochemical water splitting is currently performed using radiation sources with wavelengths < 1000 nm, i.e. in the near infrared range (NIR). The fact that water has a…Klara Ruewe, Helmut Schaefer·Jan 13, 2023SaveLearn
Model selection in atomistic simulationThere are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these…Jonathan E. Moussa·Jan 12, 2023SaveLearn
Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approachThe atomic vibrations of a solid surface can play a significant role in the reactions of surface-bound molecules, as well as their adsorption and desorption. Relevant phonon modes can involve the…Ardavan Farahvash, Mayank Agarwal, Andrew Peterson et al.·Jan 12, 2023SaveLearn
Model for vibrationally enhanced tunneling of proton transfer in hydrogen bondTheoretical analysis of the effect of an external vibration on proton transfer (PT) in a hydrogen bond (HB) is carried out. It is based on the two-dimensional Schr\"odinger equation with…A. E. Sitnitsky·Jan 12, 2023SaveLearn
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent ScreeningRecently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However, these methods rely…Jonathan P. Mailoa, Xin Li, Jiezhong Qiu et al.·Jan 12, 2023SaveLearn
Traveling wave enantio-selective electron paramagnetic resonanceWe propose a novel method for enantio-selective electron paramagnetic resonance spectroscopy based on magneto-chiral anisotropy. We calculate the strength of this effect and propose a dedicated…M. Donaire, N. Bruyant, G. L. J. A. Rikken·Jan 11, 2023SaveLearn
Formally Exact Simulations of Mesoscale Exciton Diffusion in a Photosynthetic AggregateThe photosynthetic apparatus of plants and bacteria combine atomically precise pigment-protein complexes with dynamic membrane architectures to control energy transfer on the 10-100 nm length scales.…Leonel Varvelo, Jacob K. Lynd, Brian Citty et al.·Jan 11, 2023SaveLearn
Fast conformational clustering of extensive molecular dynamics simulation dataWe present an unsupervised data processing workflow that is specifically designed to obtain a fast conformational clustering of long molecular dynamics simulation trajectories. In this approach we…Simon Hunkler, Kay Diederichs, Oleksandra Kukharenko et al.·Jan 11, 2023SaveLearn
Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyadEffective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development…Michal Nowakowski, Marina Huber-Gedert, Hossam Elgabarty et al.·Jan 11, 2023SaveLearn
Real-time Equation-of-Motion Coupled-Cluster Cumulant Green's Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-body Methods InfrastructureWe report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for…Himadri Pathak, Ajay Panyala, Bo Peng et al.·Jan 10, 2023SaveLearn
Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital DynamicsWithin the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear…Tao E. Li, Sharon Hammes-Schiffer·Jan 10, 2023SaveLearn
Origin of heterogeneous stripping of lithium in liquid electrolytesLithium metal batteries suffer from low cycle life. During discharge, parts of the lithium are not stripped reversibly and remain isolated from the current collector. This isolated lithium is trapped…Martin Werres, Yaobin Xu, Hao Jia et al.·Jan 10, 2023SaveLearn
Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storageIn this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic…Rakesh K. Sahoo, Sridhar Sahu·Jan 10, 2023SaveLearn
Hydrogen storage in Li functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational questIn this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional…Rakesh K. Sahoo, Sridhar Sahu·Jan 10, 2023SaveLearn
Direct Dissociative Recombination and Ion-pair Formation of HeH+ IsotopologuesDirect dissociative recombination and resonant ion-pair formation reactions of HeH+ are theoretically studied using time-dependant wave-packets methods. The wave packets are propagated on…Sifiso M. Nkambule, Malibongwe Tsabedze, Oscar N. Mabuza et al.·Jan 10, 2023SaveLearn