Dissociation slowdown by collective optical response under strong coupling conditionsWe consider an ensemble of diatomic molecules resonantly coupled to an optical cavity under strong coupling conditions at normal incidence. Photodissociation dynamics is examined via direct numerical…Maxim Sukharev, Joseph Subotnik, Abraham Nitzan·Oct 20, 2022SaveLearn
Reactive Vortexes in a Naturally Activated Process: Non-Diffusive Rotational Fluxes at Transition State Uncovered by Persistent HomologyDynamics of reaction coordinates during barrier-crossing are key to understand activated processes in complex systems such as proteins. The default assumption from Kramers physical intuition is that…Farid Manuchehrfar, Huiyu Li, Ao Ma et al.·Oct 19, 2022SaveLearn
Structure-based drug design with geometric deep learningStructure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging…Clemens Isert, Kenneth Atz, Gisbert Schneider·Oct 19, 2022SaveLearn
Two-Sided Impact of Water on the Relaxation of Inner-Valence Vacancies of Biologically Relevant MoleculesAfter ionization of an inner-valence electron of molecules, the resulting cation-radicals store substantial internal energy which, if sufficient, can trigger ejection of an additional electron in an…Anna D. Skitnevskaya, Kirill Gokhberg, Alexander B. Trofimov et al.·Oct 19, 2022SaveLearn
Second-order self-consistent field algorithms: from classical to quantum nucleiThis work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential…Robin Feldmann, Alberto Baiardi, Markus Reiher·Oct 18, 2022SaveLearn
Accurate neural-network-based fitting of full-dimensional two-body potential energy surfacesWe describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural…Artem Finenko·Oct 18, 2022SaveLearn
Multiplexed Biosensing of Proteins and Virions with Disposable Plasmonic AssaysOur growing ability to tailor healthcare to the needs of individuals has the potential to transform clinical treatment. However, the measurement of multiple biomarkers to inform clinical decisions…Stephanie Wallace, Martin Kartau, Tarun Kakkar et al.·Oct 18, 2022SaveLearn
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional TheoryWe extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus…Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal·Oct 18, 2022SaveLearn
Pre-Born-Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogenFor rovibronic states corresponding to the B and B'\ 1u+ electronic states of the hydrogen molecule, the pre-Born--Oppenheimer (four-particle) non-relativistic energy is converged…Eszter Saly, Dávid Ferenc, Edit Mátyus·Oct 18, 2022SaveLearn
Toward more accurate adiabatic connection approach for multireference wave functionsA multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on…Mikuláš Matoušek, Michał Hapka, Libor Veis et al.·Oct 17, 2022SaveLearn
Semianalytical mass transfer impedance model in microfluidic electrochemical chipsIn this paper we report a semianalytical model of the mass transfer impedance in microfluidic electrochemical chips (MEC). It is based on the molar advection diffusion equation in a microfluidic…Stéphane Chevalier, Marine Garcia, Alain Sommier et al.·Oct 17, 2022SaveLearn
High-sensitivity Fluorescence-Detected Multidimensional Electronic Spectroscopy Through Continuous Pump-probe Delay ScanBackground-free fluorescence detection in multidimensional electronic spectroscopy promises high sensitivity compared to conventional approaches. Here we explore the sensitivity limits of…Amitav Sahu, Vivek N. Bhat, Sanjoy Patra et al.·Oct 15, 2022SaveLearn
The extended star graph as a light-harvesting-complex prototype: excitonic absorption speedup by peripheral energy defect tuningWe study the quantum dynamics of a photo-excitation uniformly distributed at the periphery of an extended star network (with NB branches of length LB). More specifically, we address here the…Saad Yalouz, Vincent Pouthier·Oct 14, 2022SaveLearn
Electron Attachment to Wobble Base PairsWe have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the…Jishnu Narayanan S J, Arnab Bachhar, Divya Tripathi et al.·Oct 14, 2022SaveLearn
Direct Reuse of Aluminium and Copper Current Collectors from Spent Lithium-ion BatteriesThe ever-increasing number of spent lithium-ion batteries (LIBs) has presented a serious waste-management challenge. Aluminium and copper current collectors are important components in LIBs and take…Pengcheng Zhu, Elizabeth H. Driscoll, Bo Dong et al.·Oct 14, 2022SaveLearn
The use of industrial molasses waste in the performant synthesis of fewlayer graphene (and its Au/Ag nanoparticles nanocomposites): Photocatalytic and supercapacitance applicationsIn view of clean environment, the industry needs to address multiple demands at different levels of production and processes via the sustainable approach including recycling or smart use of produced…Kamel Shoueir, Anurag Mohanty, Izabela Janowska·Oct 14, 2022SaveLearn
Novel applications of Generative Adversarial Networks (GANs) in the analysis of ultrafast electron diffraction (UED) imagesInferring transient molecular structural dynamics from diffraction data is an ambiguous task that often requires different approximation methods. In this paper we present an attempt to tackle this…Hazem Daoud, Dhruv Sirohi, Endri Mjeku et al.·Oct 13, 2022SaveLearn
Projected Hybrid Density Functionals: Method and Application to Core Electron IonizationThis work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected…Benjamin G. Janesko·Oct 13, 2022SaveLearn
Connections between many-body perturbation and coupled-cluster theoriesHere, we build on the works of Scuseria (et al.) http://dx.doi.org/10.1063/1.3043729 and Berkelbach https://doi.org/10.1063/1.5032314 to show connections between the Bethe-Salpeter equation (BSE)…Raúl Quintero-Monsebaiz, Enzo Monino, Antoine Marie et al.·Oct 13, 2022SaveLearn
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster TheoryWe present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples…Andy Jiang, Justin M. Turney, Henry F. Schaefer·Oct 13, 2022SaveLearn
Enhanced path sampling using subtrajectory Monte Carlo movesPath sampling allows the study of rare events like chemical reactions, nucleation and protein folding via a Monte Carlo (MC) exploration in path space. Instead of configuration points, this method…Daniel T. Zhang, Enrico Riccardi, Titus S. van Erp·Oct 13, 2022SaveLearn
Mechanism of Cold-spot Autoignition in a Hydrogen/Air MixtureWhen designing high-efficiency spark-ignition (SI) engines to operate at high compression ratios, one of the main issues that have to be addressed is detonation development from a pre-ignition front.…Dimitris M. Manias, Aliou Sow, Efstathios-Al. Tingas et al.·Oct 13, 2022SaveLearn
Finite-temperature stability of hydrocarbons: fullerenes versus flakesThe effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in hydrogen and carbon.…Ariel Francis Perez-Mellor, Pascal Parneix, Florent Calvo et al.·Oct 13, 2022SaveLearn
H2 + H2O -> H4O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?Nanoscale confinement provides an ideal platform to rouse some exceptional reactions which cannot happen in the open space. Intuitively, H2 and H2O cannot react. Herein, through utilizing…Endong Wang, Yi Gao·Oct 13, 2022SaveLearn
Unusual electronic properties of sub-nanosized magnesium clustersThe electronic parameters and, in particular, the isotropic electrostatic polarizability (IEP) of sub-nanoscale magnesium clusters were studied in an expanded set of 1237 structurally unique isomers…Stanislav K. Ignatov, Artëm E. Masunov·Oct 12, 2022SaveLearn