Simulation of potential and species distribution in a Li||Bi liquid metal battery using coupled meshesIn this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery…Carolina Duczek, Norbert Weber, Omar E. Godinez-Brizuela et al.·Nov 22, 2022SaveLearn
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray ScatteringWe present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles (CCSD) and…Anna Kristina Schnack-Petersen, Torsha Moitra, Sarai Dery Folkestad et al.·Nov 22, 2022SaveLearn
Enhancement of parity-violating energy difference of CHFClBr, CHFClI, and CHFBrI by breaking the cancellation among valence orbital contributionsThe enhancement of the parity-violating energy difference (PVED) by electronic excitation is studied for H2X2 (X = O, S, Se, Te), CHFClBr, CHFClI, and CHFBrI. To clarify the enhancement…Naoya Kuroda, Ayaki Sunaga, Masato Senami·Nov 22, 2022SaveLearn
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electronsWe assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically…Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger et al.·Nov 21, 2022SaveLearn
Photoelectrochemical water splitting with ITO/WO3/BiVO4/CoPi multishell nanotubes fabricated by soft-templating in vacuumA well-established procedure for the photoelectrochemical (PEC) splitting of water relies on using porous electrodes of WO3 sensitized with BiVO4 as a visible scavenger photoanode semiconductor. In…Jorge Gil-Rostra, Javier Castillo-Seoane, Qian Guo et al.·Nov 21, 2022SaveLearn
Tetrel Bonding in Anion Recognition: A First-Principles InvestigationTwenty-five molecule-anion complex systems [I4Tt...X-] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I, At) were examined using density functional theory (wB97XD) and ab initio (MP2 and CCSD) methods to…Pradeep R. Varadwaj·Nov 21, 2022SaveLearn
An alternative derivation of orbital-free density functional theoryPolymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained…Russell B. Thompson·Nov 20, 2022SaveLearn
Overcoming positivity violations for density matrices in surface hoppingFewest-switches surface hopping (FSSH) has emerged as one of the leading methods for modeling the quantum dynamics of molecular systems. While its original formulation was limited to adiabatic…Anna S. Bondarenko, Roel Tempelaar·Nov 19, 2022SaveLearn
Collision-induced three-body polarizability of heliumWe present first-principles theoretical determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster theory and the full configuration…Jakub Lang, Michal Lesiuk, Michal Przybytek et al.·Nov 18, 2022SaveLearn
Quantum chemical computations of gas-phase glycolaldehyde deuteration and constraints to its formation routeDespite the detection of numerous interstellar complex organic molecules (iCOMs) for decades, it is still a matter of debate whether they are synthesized in the gas-phase or on the icy surface of…F. Vazart, C. Ceccarelli, D. Skouteris et al.·Nov 18, 2022SaveLearn
Ultracold Sticky Collisions: Theoretical and Experimental StatusCollisional complexes, which are formed as intermediate states in molecular collisions, are typically short-lived and decay within picoseconds. However, in ultracold collisions involving bialkali…Roman Bause, Arthur Christianen, Andreas Schindewolf et al.·Nov 18, 2022SaveLearn
Quantum-classical Dynamics of Vibration-Induced Autoionization in MoleculesWe present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical…Kevin Issler, Roland Mitric, Jens Petersen·Nov 18, 2022SaveLearn
Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamicsWe review time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field…Takeshi Sato, Himadri Pathak, Yuki Orimo et al.·Nov 18, 2022SaveLearn
Curing the Divergence in Time-Dependent Density Functional Quadratic Response TheoryThe adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in…Davood Dar, Saswata Roy, Neepa T. Maitra·Nov 17, 2022SaveLearn
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]This Comment identifies errors in the formalism/implementation reported in Ref. 1 and discusses some aspects of that work that were not fully specified in the original publication. This Comment also…Conner Masteran, Ashutosh Kumar, Nakul Teke et al.·Nov 17, 2022SaveLearn
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution ImagesTip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simulate the Raman…Y. Litman, F. P. Bonafé, A. Akkoush et al.·Nov 17, 2022SaveLearn
Dynamical Decoherence and Memory Effects in Green Fluorescent Proteins by Dielectric RelaxationIn this article, we explore the dynamical decoherence of the chromophores within a green fluorescent protein when coupled to a finite-temperature dielectric environment. Such systems are of…Adam Burgess, Marian Florescu·Nov 17, 2022SaveLearn
Measurement of Doppler effects in cryogenic buffer-gas cellBuffer-gas cooling is a universal cooling technique for molecules and used for various purposes. One of its applications is using molecules inside a buffer-gas cell for low-temperature spectroscopy.…Ayami Hiramoto, Masaaki Baba, Katsunari Enomoto et al.·Nov 16, 2022SaveLearn
Ionization-induced Long-lasting Orientation of Symmetric-top MoleculesWe theoretically consider the phenomenon of field-free long-lasting orientation of symmetric-top molecules ionized by two-color laser pulses. The anisotropic ionization produces a significant…Long Xu, Ilia Tutunnikov, Yehiam Prior et al.·Nov 16, 2022SaveLearn
Distinguishing Dynamic Phase Catalysis in Cu based nanostructures under Reverse Water Gas Shift ReactionIncreasing anthropogenic carbon dioxide (CO2) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu2O for reducing CO2…Ravi Teja Addanki Tirumala, Sundaram Bhardwaj Ramakrishnan, Marimuthu Andiappan·Nov 15, 2022SaveLearn
The Desorption Rate at Liquid-Solid InterfaceWe use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of…Krishna Jaiswal, Horia Metiu, Vishal Agarwal·Nov 15, 2022SaveLearn
Machine-learning based prediction of small molecule -- surface interaction potentialsPredicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform…Ian Rouse, Vladimir Lobaskin·Nov 15, 2022SaveLearn
Magnet-Free Time-Resolved Magnetic Circular Dichroism with Pulsed Vector BeamsMagnetic circular dichroism (MCD) is a widely used spectroscopic technique which reveals valuable information about molecular geometry and electronic structure. However, the weak signal and the…Jiaan Cao, Lyuzhou Ye, Dawei He et al.·Nov 15, 2022SaveLearn
Collective Variables for Conformational Polymorphism in Molecular CrystalsControlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated…Oren Elishav, Roy Podgaetsky, Olga Meikler et al.·Nov 14, 2022SaveLearn
Symmetric Post-Transition-State Bifurcation Reactions with Berry Pseudo-Magnetic FieldsWe investigate how the Berry force (i.e. the pseudo-magnetic force operating on nuclei as induced by electronic degeneracy and spin-orbit coupling (SOC)) might modify a post-transition state…Zhen Tao, Tian Qiu, Joseph E. Subotnik·Nov 14, 2022SaveLearn