A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization GroupThe efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. We analyze two approaches to the problem, the…Huanchen Zhai, Garnet Kin-Lic Chan·Jul 6, 2022SaveLearn
Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics SimulationDeep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is…Sree Harsha Bhimineni, Tianhang Zhou, Saeed Mahmoodpour et al.·Jul 6, 2022SaveLearn
Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solutionDiketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thiophenes, they form a…Daniel W Polak, Mariana T do Casal, Josene M Toldo et al.·Jul 6, 2022SaveLearn
Overpotential decomposition enabled decoupling of complex kinetic processes in battery electrodesIdentifying overpotential components of electrochemical systems enables quantitative analysis of polarization contributions of kinetic processes under practical operating conditions. However, the…Ruoyu Xiong, Yue Yu, Shuyi Chen et al.·Jul 6, 2022SaveLearn
Bulk viscosity of dilute monatomic gasesExtensive research has been carried out in the past to estimate the bulk viscosity of dense monatomic fluids; however, little attention has been paid to estimate the same in the dilute gas regime. In…Bhanuday Sharma, Rakesh Kumar, Savitha Pareek et al.·Jul 5, 2022SaveLearn
High-throughput property-driven generative design of functional organic moleculesThe design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute.…Julia Westermayr, Joe Gilkes, Rhyan Barrett et al.·Jul 4, 2022SaveLearn
Mechanistic insights into water autoionizationWater autoionization plays a critical role in determining pH and properties of various chemical and biological processes occurring in the water mediated environment. The strikingly unsymmetrical…Ling Liu, Yingqi Tian, Chungen Liu·Jul 4, 2022SaveLearn
Resolving Vibrations in a Polyatomic Molecule with Femtometer PrecisionWe measure molecular vibrations with femtometer precision using time-resolved x-ray absorption spectroscopy. For a demonstration, a Raman process excites the A1g mode in gas-phase SF6…Patrick Rupprecht, Lennart Aufleger, Simon Heinze et al.·Jul 4, 2022SaveLearn
Mathematical Model for Chemical Reactions in Electrolyte Applied to Cytochrome c Oxidase: an Electro-osmotic ApproachA mathematical model for chemical reactions in electrolytes is developed using an Energy variational method consistent with classical thermodynamics. Electrostatics and chemical reactions are…Shixin Xu, Robert Eisenberg, Zilong Song et al.·Jul 2, 2022SaveLearn
Combining Localized Orbital Scaling Correction and Bethe-Salpeter Equation for Accurate Excitation EnergiesWe applied localized orbital scaling correction (LOSC) in Bethe-Salpeter equation (BSE) to predict accurate excitation energies for molecules. LOSC systematically eliminates the delocalization error…Jiachen Li, Ye Jin, Neil Qiang Su et al.·Jul 1, 2022SaveLearn
High Sensitivity real-time VOCs monitoring in air through FTIR Spectroscopy using a Multipass Gas Cell SetupHuman exposure to Volatile Organic Compounds (VOCs) and their presence in indoor and working environments is recognized as a serious health risk, causing impairment of varying severity. Different…A. D'Arco, T. Mancini, M. C. Paolozzi et al.·Jul 1, 2022SaveLearn
Testing the physics of knots with a Feringa nanoengineWe use the bond fluctuation model to study the contraction process of two polymer loops with N segments that are connected each to the bottom and top part of a Feringa engine. The change in the…Michael Lang, Cornelia Schuster, Ron Dockhorn et al.·Jul 1, 2022SaveLearn
Cation-Dependent Nonadiabaticity in Proton-Coupled Electron Transfer at Electrified Solid-Liquid InterfacesHere we report an observation of cation-dependent nonadiabaticity in a proton-coupled electron transfer electrode process (PCET) during hydrogen evolution at electrified interfaces of Au(111)…Tomoaki Kumeda, Ken Sakaushi·Jul 1, 2022SaveLearn
Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping MethodNuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all…Xuezhi Bian, Yanze Wu, Jonathan Rawlinson et al.·Jun 30, 2022SaveLearn
Some Problems in Density Functional TheoryThough calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been…Jeffrey Wrighton, Angel Albavera-Mata, Hector Francisco Rodriguez et al.·Jun 30, 2022SaveLearn
Core-excited states of SF6 probed with soft X-ray femtosecond transient absorption of vibrational wavepacketsA vibrational wavepacket in SF6, created by impulsive stimulated Raman scattering with a few-cycle infrared pulse, is mapped onto five sulfur core-excited states using table-top soft X-ray…Lou Barreau, Andrew D. Ross, Victor Kimberg et al.·Jun 30, 2022SaveLearn
Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation EnergiesWe apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/GW approach to predict accurate neutral excitation energies of molecular systems. The BSE…Jiachen Li, Dorothea Golze, Weitao Yang·Jun 30, 2022SaveLearn
Quantum coherence in molecular dynamics induced by inelastic free electron scatteringThis paper presents the inversion symmetry breaking observed in ion-pair formation from molecular hydrogen on electron impact. We explain these observations using quantum interference of two…Akshay Kumar, Suvasis Swain, Vaibhav S. Prabhudesai·Jun 30, 2022SaveLearn
Effect of Temperature Gradient on Quantum TransportThe recently introduced multisite tensor network path integral (MS-TNPI) method [Bose and Walters, J. Chem. Phys., 2022, 156, 24101.] for simulation of quantum dynamics of extended systems has been…Amartya Bose, Peter L. Walters·Jun 30, 2022SaveLearn
A (T) Correction for Multicomponent Coupled-Cluster TheoryThe (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that…Dylan Fowler, Kurt R. Brorsen·Jun 30, 2022SaveLearn
Molecular Dynamics with Conformationally Dependent, Distributed ChargesAccounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar…Eric D. Boittier, Mike Devereux, Markus Meuwly·Jun 30, 2022SaveLearn
Computer Simulation of the Early Stages of Self-Assembly and Thermal Decomposition of ZIF-8We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework…Salvador R. G. Balestra, Rocio Semino·Jun 29, 2022SaveLearn
Graph Convolutional Neural Networks for (QM)ML/MM Molecular Dynamics SimulationsTo accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged…Albert Hofstetter, Lennard Böselt, Sereina Riniker·Jun 29, 2022SaveLearn
Efficient Photon Upconversion Enabled by Strong Coupling Between Organic Molecules and Quantum DotsHybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic…Kefu Wang, R. Peyton Cline, Joseph Schwan et al.·Jun 29, 2022SaveLearn
Spherical Channels for Modeling Atomic InteractionsModeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those…C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru et al.·Jun 29, 2022SaveLearn