Entropy Scaling for Diffusion Coefficients in Fluid MixturesEntropy scaling is a powerful technique that has been used for predicting transport properties of pure components over a wide range of states. However, modeling mixture diffusion coefficients by…Sebastian Schmitt, Hans Hasse, Simon Stephan·Sep 26, 2024SaveLearn
Transferability of Atom-Based Neural NetworksMachine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic…Frederik Ø. Kjeldal, Janus J. Eriksen·Sep 26, 2024SaveLearn
Modulating Endothermic Singlet Fission by Controlling Radiative Rates in Perylene DimersEndothermic singlet fission (SF), an exciton multiplication process that produces a pair of high-energy triplet excitons (T1T1), is appealing for photovoltaic or photoelectrochemical applications, as…Nadezhda V. Korovina, Shea OSullivan, Jennica Kelm et al.·Sep 25, 2024SaveLearn
Ensemble density functional theory of ground and excited energy levelsA Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to…Emmanuel Fromager·Sep 25, 2024SaveLearn
Volumetric and Viscosimetric Measurements for Methanol + CH3-O-(CH2CH2O)n-CH3 (n = 2, 3, 4) Mixtures at (293.15-303.15) K and Atmospheric Pressure: Application of the ERAS ModelDensities, , and kinematic viscosities, , have been determined at atmospheric pressure and at (293.15-303.15) K for binary mixtures formed by methanol and one linear polyether of the type…Juan Antonio González, Francisco Javier Martínez, Luis Felipe Sanz et al.·Sep 25, 2024SaveLearn
Characterization of 1-alkanol + strongly polar compound mixtures from thermophysical data and the application of the Kirkwood-Buff integrals and Kirkwood-Fr\"ohlich formalismsMixtures formed by 1-alkanol and one strongly polar compound (nitromethane (NM), ethanenitrile (EtN), dimethyl sulfoxide (DMSO), sulfolane (SULF), nitrobenzene (NTBz) or benzonitrile (BzCN)) have…Juan Antonio González, Fernando Hevia, Luis Felipe Sanz et al.·Sep 25, 2024SaveLearn
Thermodynamics of mixtures containing a very strongly polar compound. 12. Systems with nitrobenzene or 1-nitroalkane and hydrocarbons or 1-alkanolsMixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or nitrobenzene have been investigated based on a whole set of thermophysical properties available in the…Juan Antonio González, Fernando Hevia, Luis Felipe Sanz et al.·Sep 25, 2024SaveLearn
Concurrent processes in the time-resolved solvation and Coulomb ejection of sodium ions in helium nanodropletsRecent pump-probe experiments [Albrechtsen et al., Nature 623, 319 (2023)] have explored the gradual solvation of sodium cations in contact with helium nanodroplets, using a fully…F. Calvo·Sep 25, 2024SaveLearn
Measurement of transition frequencies and hyperfine constants of molecular iodine at 520.2 nmWe measured the transition frequencies of the hyperfine components in the four lines (P(34) 39-0, R(36) 39-0, P(33) 39-0, and R(35) 39-0) of the B-X transitions of molecular iodine at 520.2 nm. The…Akiko Nishiyama, Sho Okubo, Takumi Kobayashi et al.·Sep 25, 2024SaveLearn
Characterization of Coulomb Interactions in Electron Transport through a Single Hetero-Helicene Molecular Junction Using Scanning Tunneling MicroscopyCharacterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical…Yueqing Shi, Liya Bi, Zihao Wang et al.·Sep 24, 2024SaveLearn
AUGUR, A flexible and efficient optimization algorithm for identification of optimal adsorption sitesIn this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model combines graph…Ioannis Kouroudis, Poonam, Neel Misciaci et al.·Sep 24, 2024SaveLearn
Liquid-liquid equilibria for (2-hydroxy benzaldehyde + n-alkane) mixtures. Intermolecular and proximity effects in systems containing hydroxyl and aldehyde groupsThe liquid-liquid equilibrium (LLE) curves have been determined for the 2-hydroxyl-benzaldehyde (salicylaldehyde, SAC) + CH3(CH2)nCH3 mixtures (n = 5,6,7,8,9). The equilibrium…Juan Antonio González, Cristina Alonso Tristán, Fernando Hevia et al.·Sep 24, 2024SaveLearn
Thermodynamics of amide+amine mixtures. 4. Relative permittivities of N,N-dimethylacetamide+N-propylpropan-1-amine, +N-butylbutan-1-amine, +butan-1-amine, or +hexan-1-amine and of N,N-dimethylformamide+aniline mixturesRelative permittivities at 1 MHz, r, and at (293.15-303.15) K are reported for the binary systems N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA), +…Fernando Hevia, Juan Antonio González, Ana Cobos et al.·Sep 24, 2024SaveLearn
Thermodynamics of mixtures containing aromatic nitrilesThe coexistence curves of liquid-liquid equilibrium (LLE) for the mixtures: phenylacetonitrile + heptane, + octane, + nonane, + cyclooctane, or + 2,2,4-trimethylpentane and for 3-phenylpropionitrile…Juan Antonio González, Cristina Alonso Tristán, Fernando Hevia et al.·Sep 24, 2024SaveLearn
Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulationsDespite their wide use and far-reaching implications, molecular dynamics (MD) simulations suffer from a lack of both traceability and reproducibility. We introduce Martignac: computational workflows…Tristan Bereau, Luis J. Walter, Joseph F. Rudzinski·Sep 23, 2024SaveLearn
Combustion Toolbox: An open-source thermochemical code for gas- and condensed-phase problems involving chemical equilibriumThe Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the…Alberto Cuadra, César Huete, Marcos Vera·Sep 23, 2024SaveLearn
Dissolution of sulfur dioxide and nitrogen monoxide in waterSulfur dioxide (SO2) and nitrogen monoxide (NO) are some of the gas impurities present in the carbon dioxide (CO2) separated from fume using post combustion capture process. Even in a small…Fernando Hevia, Barbara Liborio, Karine Ballerat-Busserolles et al.·Sep 23, 2024SaveLearn
Orientational effects in mixtures of organic carbonates with alkanes or 1-alkanolsInteractions and structure of organic carbonate + alkane, and 1-alkanol + organic carbonate mixtures have been investigated by means of a set of molar excess functions: enthalpies, volumes, isobaric…Juan Antonio González, Fernando Hevia, Cristina Alonso Tristán et al.·Sep 23, 2024SaveLearn
Thermodynamics of amide + amine mixtures. 3. Relative permittivities of N,N-dimethylformamide + N-propylpropan-1-amine, + N-butylbutan-1-amine, + butan-1-amine, or + hexan-1-amine systems at several temperaturesRelative permittivities at 1 MHz, r, and at (293.15-303.15) K, are reported for the binary systems N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA), +…Fernando Hevia, Juan Antonio González, Isaías García de la Fuente et al.·Sep 23, 2024SaveLearn
Theoretical study on the core-excited states of the allyl using CVS-icMRCISD methodThe allyl radical (C3H5) is a well-characterized hydrocarbon radical, renowned for its pivotal role as an intermediate species in high-energy environments. Its core excited states can elucidate…Qi Song, Junfeng Wu, Wenli Zou et al.·Sep 23, 2024SaveLearn
Slowly Quenched, High Pressure Glassy B2O3 at DFT AccuracyModeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate…Debendra Meher, Nikhil V. S. Avula, Sundaram Balasubramanian·Sep 23, 2024SaveLearn
Site-site interaction model for alcohol models in two-dimensionsAn interaction site-based model of two-dimensional alcohols is proposed as a follow up of the recent SSMB site-site model for 2D water [J. Mol. Liq. 386 (2023 122475]. Computer simulation studies…Aurélien Perera·Sep 23, 2024SaveLearn
Adaptive Kink Filtration: Achieving Asymptotic Size-Independence of Path Integral Simulations Utilizing the Locality of InteractionsRecent method developments involving path integral simulations have come a long way in making these techniques practical for studying condensed phase non-equilibrium phenomena. One of the main…Amartya Bose·Sep 23, 2024SaveLearn
Intrinsically slow cooling of hot electrons in CdSe nanocrystals compared to CdSThe utilization of excited charge carriers in semiconductor nanocrystals (NCs) for optoelectronic technologies has been a long-standing goal in the field of nanoscience. Experimental efforts to…Matthew J. Coley-O'Rourke, Bokang Hou, Skylar J. Sherman et al.·Sep 23, 2024SaveLearn
Scattering of CO from Vacant-MoSe2 with O Adsorbates: Is CO2 Formed?Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe2 with a…Raúl Bombín, Ricardo Díez Muiño, J. Iñaki Juaristi et al.·Sep 22, 2024SaveLearn