Correlation between structure and dynamics of CO2 confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation studyMg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO2 adsorption. Given the importance of CO2 confinement in Mg-MOF-74 for capture and storage applications, it is…I. Dhiman, M. C. Berg, David R. Cole et al.·Jun 14, 2022SaveLearn
Quadrupolar 23Na+ NMR Relaxation as a Probe of Subpicosecond Collective Dynamics in Aqueous Electrolyte SolutionsNuclear magnetic resonance relaxometry represents a powerful tool for extracting dynamic information. Yet, obtaining links to molecular motion is challenging for many ions that relax through the…Iurii Chubak, Leeor Alon, Emilia V. Silletta et al.·Jun 13, 2022SaveLearn
Replica-Averaging: An algorithm to study mechano-reactive processes for polymers under flow conditionsA new method based on quasi-independent parallel simulations approach, replica-averaging, has been developed to study the influence of flow on mechanical force-mediated polymer processes such as…Sagar Kania, Anh H. Nguyen, Alparslan Oztekin et al.·Jun 12, 2022SaveLearn
An Experimentally-Validated 3D Electrochemical Model Revealing Electrode Manufacturing Parameters Effects on Battery PerformanceElectrode manufacturing is at the core of the lithium ion battery (LIB) fabrication process. The electrode microstructure and the electrochemical performance are determined by the adopted…Chaoyue Liu, Teo Lombardo, Jiahui Xu et al.·Jun 12, 2022SaveLearn
Benchmark of GW Methods for Core-Level Binding EnergiesThe GW approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We…Jiachen Li, Ye Jin, Patrick Rinke et al.·Jun 11, 2022SaveLearn
A Single Particle Model with Electrolyte and Side Reactions for degradation of lithium-ion batteriesBattery degradation, which is the reduction of performance over time, is one of the main roadblocks to the wide deployment of lithium-ion batteries. Physics-based models, such as those based on the…Ferran Brosa Planella, W. Dhammika Widanage·Jun 10, 2022SaveLearn
Reduced-scaling double hybrid DFT with rapid basis set convergence through localized pair natural orbital F12Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can…Nisha Mehta, Jan M. L. Martin·Jun 10, 2022SaveLearn
Radiative Emission of Polaritons Controlled by Light-Induced Geometric PhasePolaritons - hybrid light-matter states formed in cavity - strongly change the properties of the underlying matter. In optical or plasmonic nanocavities, polaritons decay by radiative emission of the…Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum et al.·Jun 10, 2022SaveLearn
Efficient Passivation of Surface Defects by Lewis Base in Lead-free Tin-based Perovskite Solar CellsLead-free tin-based perovskites are highly appealing for the next generation of solar cells due to their intriguing optoelectronic properties. However, the tendency of Sn2+ oxidation to Sn4+ in the…Hejin Yan, Bowen Wang, Xuefei Yan et al.·Jun 10, 2022SaveLearn
Enabling Heterogeneous Catalysis to Achieve Carbon Neutrality: Directional Catalytic Conversion of CO2 into Carboxylic AcidsThe increase in anthropogenic carbon dioxide (CO2) emissions has exacerbated the deterioration of the global environment, which should be controlled to achieve carbon neutrality. Central to the…Huabin Zhang, Xiaofei Zhang·Jun 10, 2022SaveLearn
Applications of a perturbation-aware local correlation method to coupled cluster linear response propertiesWe have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In particular, we have…Ruhee D'Cunha, T. Daniel Crawford·Jun 10, 2022SaveLearn
Extemporaneous Mechanochemistry: Shockwave Induced Ultrafast Chemical Reactions Due to Intramolecular Strain EnergyRegions of energy localization referred to as hotspots are known to govern shock initiation and the run-to-detonation in energetic materials. Mounting computational evidence points to accelerated…Brenden W. Hamilton, Matthew P. Kroonblawd, Alejandro Strachan·Jun 10, 2022SaveLearn
Probing Disorder in 2CzPN using Core and Valence StatesMolecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emitters is an active…Nathalie K. Fernando, Martina Stella, William Dawson et al.·Jun 10, 2022SaveLearn
Simulating core electron binding energies of halogenated species adsorbed on ice surfaces and in solution with relativistic quantum embedding calculationsIn this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water…Richard A. Opoku, Céline Toubin, André Severo Pereira Gomes·Jun 9, 2022SaveLearn
Efficient computational methods for rovibrational transition rates in molecular collisionsAstrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular…Taha Selim, Ad van der Avoird, Gerrit C. Groenenboom·Jun 9, 2022SaveLearn
A -Machine Learning Approach for Force Fields, Illustrated by a CCSD(T) 4-body Correction to the MB-pol Water Potential-Machine Learning (-ML) has been shown to effectively and efficiently bring a low-level ML potential energy surface to CCSD(T) quality. Here we propose extending this approach to…Chen Qu, Qi Yu, Riccardo Conte et al.·Jun 9, 2022SaveLearn
Femtosecond photoelectron circular dichroism of chemical reactionsUnderstanding the chirality of molecular reaction pathways is essential for a broad range of fundamental and applied sciences. However, the current ability to probe chirality on the time scale of…Vít Svoboda, Niraghatam Bhargava Ram, Denitsa Baykusheva et al.·Jun 8, 2022SaveLearn
Nonadiabatic transition paths from quantum jump trajectoriesWe present a means of studying rare reactive pathways in open quantum systems using Transition Path Theory and ensembles of quantum jump trajectories. This approach allows for elucidation of reactive…Michelle C. Anderson, Addison J. Schile, David T. Limmer·Jun 8, 2022SaveLearn
Temperature-independent non-linear terahertz transmission by liquid waterLiquid water is one of the most studied substances, yet many of its properties are difficult to rationalize. The uniqueness of water is rooted in the dynamic network of hydrogen-bonded molecules with…Célia Millon, Johannes Schmidt, Sashary Ramos et al.·Jun 8, 2022SaveLearn
Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with waterThe fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions…Oleg N. Starovoytov·Jun 8, 2022SaveLearn
Lithium Ion Battery Electrode Manufacturing Model Accounting for 3D Realistic Shapes of Active Material ParticlesThe demand for lithium ion batteries (LIBs) on the market has gradually risen, with production increasing every year. To meet industrial needs, the development of digital twins designed to optimize…Jiahui Xu, Alain C. Ngandjong, Chaoyue Liu et al.·Jun 8, 2022SaveLearn
Probing Nonadiabatic Dynamics with Attosecond Pulse Trains and Soft X-ray Raman SpectroscopyLinear off-resonant X-ray Raman techniques are capable of detecting the ultrafast electronic coherences generated when a photoexcited wave packet passes through a conical intersection. A hybrid…Lorenzo Restaino, Deependra Jadoun, Markus Kowalewski·Jun 8, 2022SaveLearn
Exploring accurate potential energy surfaces via integrating variational quantum eigensovler with machine learningThe potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a…Yanxian Tao, Xiongzhi Zeng, Yi Fan et al.·Jun 8, 2022SaveLearn
Rotational spectroscopy n-propanol: Aa and Ag conformersThe primary alcohol n-propanol (i.e., normal-propanol or propan-1-ol; C3H7OH) occurs in five different conformers: Ga, Gg, Gg', Aa, and Ag. All rotational spectra of the three…O. Zingsheim, J. Maßen, H. S. P. Müller et al.·Jun 7, 2022SaveLearn
Effective Charged Exterior Surfaces for Enhanced Ionic Diffusion through Nanopores under Salt GradientsHigh-performance osmotic energy conversion requires both large ionic throughput and high ionic selectivity, which can be significantly promoted by exterior surface charges simultaneously, especially…Long Ma, Xuan An, Fenhong Song et al.·Jun 7, 2022SaveLearn