Unveiling High Selectivity Origin of Pt-Bi Catalysts for Alkaline Methanol Electrooxidation via CO-free pathwayA long-standing puzzle for methanol electrooxidation is how to achieve a CO-free pathway and accurately understand the origin of electrocatalytic selectivity. Herein, we unequivocally demonstrate…Lecheng Liang, Hengyu Li, Peng Li et al.·Sep 21, 2024SaveLearn
Recurrent Neural Networks for Prediction of Electronic Excitation DynamicsWe demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural…Ethan P. Shapera, Cheng-Wei Lee·Sep 21, 2024SaveLearn
Spatial Signatures of Electron Correlation in Least-Squares Tensor Hyper-ContractionLeast Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunction based methods in quantum…Chao Yin, Sara Beth Becker, James H. Thorpe et al.·Sep 21, 2024SaveLearn
Local Exchange-Correlation Potentials by Density Inversion in SolidsFollowing Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several…Visagan Ravindran, Nikitas I. Gidopoulos, Stewart J. Clark·Sep 20, 2024SaveLearn
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular MotorsNon-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require…Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee et al.·Sep 20, 2024SaveLearn
Thermodynamics of chlorobenzene, or bromobenzene, or 1-chloronaphthalene or 1,2,4-trichlorobenzene + alkane mixturesThe systems C6H5Cl, or C6H5Br, or 1-chloronaphthalene, or 1,2,4-trichlorobenzene, or 1-methylnaphthalene, or 1,2,4-trimethylbenzene + alkane have been investigated by means of the their…Juan Antonio González, Luis Felipe Sanz, Fernando Hevia et al.·Sep 20, 2024SaveLearn
Solid-liquid equilibria and excess enthalpies in binary mixtures of propiophenone with some aliphatic amidesThe solid-liquid equilibria and excess enthalpies of the binary systems of propiophenone and N-methylformamide, or N,N-dimethylformamide, or N,N-dimethylacetamide, or N-methyl-2-pyrrolidone were…Patryk Sikorski, Ana Cobos, Juan Antonio González et al.·Sep 20, 2024SaveLearn
Rotationally Resolved Spectroscopy of a Single Polyatomic MoleculeWe report the rotationally resolved spectrum of a single polyatomic molecular ion in the gas phase. Building upon the recently developed inelastic recoil spectroscopy (IRS) technique, we have…Aaron Calvin, Merrell Brzeczek, Samuel Kresch et al.·Sep 19, 2024SaveLearn
Solid-liquid equilibria and excess enthalpies in binary mixtures of acetophenone with some aliphatic amidesSolid-liquid equilibria for the binary systems of acetophenone and N-methylformamide, or N,Ndimethylformamide, or N,N-dimethylacetamide, or N-methyl-2-pyrrolidone were determined by the cloudpoint…Ana Cobos, Patryk Sikorski, Juan Antonio González et al.·Sep 19, 2024SaveLearn
A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fieldsWe present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum…Guillaume Thiam, Riccardo Rossi, Henrik Koch et al.·Sep 19, 2024SaveLearn
Thermodynamics of mixtures containing a fluorinated benzene and a hydrocarbonFluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic…Juan Antonio González, Luis Felipe Sanz, Fernando Hevia et al.·Sep 19, 2024SaveLearn
Universality and threshold laws for collision lifetimes at ultralow temperaturesWhile collision lifetimes are a fundamental property of few-body scattering events, their behavior at ultralow temperatures is not completely understood. We derive a general expression for the Smith…Rebekah Hermsmeier, Timur V. Tscherbul·Sep 19, 2024SaveLearn
All-in-one foundational models learning across quantum chemical levelsMachine learning (ML) potentials typically target a single quantum chemical (QC) level while the ML models developed for multi-fidelity learning have not been shown to provide scalable solutions for…Yuxinxin Chen, Pavlo O. Dral·Sep 18, 2024SaveLearn
Modeling water radiolysis with Geant4-DNA: Impact of the temporal structure of the irradiation pulse under oxygen conditionsThe differences in H2O2 production between conventional (CONV) and ultra-high dose rate (UHDR) irradiations in water radiolysis are still not fully understood. The lower levels of this radiolytic…Tuan Anh Le, Hoang Ngoc Tran, Serena Fattori et al.·Sep 18, 2024SaveLearn
Phase-cycling and double-quantum two-dimensional electronic spectroscopy using a common-path birefringent interferometerSelecting distinct quantum pathways in two-dimensional electronic spectroscopy (2DES) can give particularly deep insights into coherent and incoherent interactions and quantum dynamics in various…Daniel Timmer, Daniel C. Lünemann, Moritz Gittinger et al.·Sep 18, 2024SaveLearn
Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional TheoryWe present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on…Larissa Sophie Eitelhuber, Denis G. Artiukhin·Sep 18, 2024SaveLearn
Effect of ion structure on the physicochemical properties and gas absorption of surface active ionic liquidsSurface active ionic liquids (SAILs) combine useful characteristics of both ionic liquids (ILs) and surfactants, hence are promising candidates for a wide range of applications. However, the effect…Jocasta Ávila, Daniel Lozano-Martín, Mirella Simões Santos et al.·Sep 18, 2024SaveLearn
Thermodynamics of mixtures with strongly negative deviations from Raoult's law. XV. Permittivities and refractive indices for 1-alkanol + n-hexylamine systems at (293.15-303.15) K. Application of the Kirkwood-Fr\"ohlich modelRelative permittivities at 1 MHz, r, and refractive indices at the sodium D-line, nD, are reported at 0.1 MPa and at (293.15-303.15) K for the binary systems…Fernando Hevia, Juan Antonio González, Ana Cobos et al.·Sep 18, 2024SaveLearn
On the electrochemical CO2 reduction by Bi-based catalysts: single crystals or mixture phasesMetallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many…Mengting Zhou, Hongxia Liu, Juntao Yan et al.·Sep 18, 2024SaveLearn
Manipulating Two-Photon Absorption of Molecules through Efficient Optimization of Entangled LightWe report how the unique temporal and spectral features of pulsed entangled photons from a parametric downconversion source can be utilized for manipulating electronic excitations through the…Sajal Kumar Giri, George C. Schatz·Sep 17, 2024SaveLearn
Thermodynamics of amide+ketone mixtures. 2. Volumetric, speed of sound and refractive index data for N,N-dimethylacetamide+2-alkanone systems at several temperatures. Application of Flory's model to tertiary amide+n-alkanone systemsData on density, , speed of sound, c, and refractive index, nD, have been reported at (293-303.15) K for the N,N-dimethylacetamide (DMA) + CH3CO(CH2)u-1CH3 (u = 1,…Ana Cobos, Juan Antonio González, Fernando Hevia et al.·Sep 17, 2024SaveLearn
Duality of particle-hole and particle-particle theories for strongly correlated electronic systemsWe propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random…Aleksandra Tucholska, Yang Guo, Katarzyna Pernal·Sep 17, 2024SaveLearn
Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculationsConstructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream…Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse·Sep 17, 2024SaveLearn
Volumetric behaviour of (carbon dioxide + hydrocarbon) mixtures at high pressuresThe interest of oil industry in increasing heavy oil production has promoted the use of enhanced oil recovery techniques such as CO2 injection, which produce a decrease of oil viscosity and…Johnny Zambrano, Franklin V. Gómez-Soto, Daniel Lozano-Martín et al.·Sep 17, 2024SaveLearn
Speeds of sound for a biogas mixture CH4 + N2 + CO2 + CO from p = (1-12) MPa at T = (273, 300 and 325) K measured with a spherical resonatorThe present work aims to measure speeds of sound c in a biogas mixture of CH4 + N2 + CO2 + CO, at p = (1-12) MPa and T = (273, 300 and 325) K, using a spherical acoustical…Daniel Lozano-Martín, José J. Segovia, M. Carmen Martín et al.·Sep 17, 2024SaveLearn