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Chemical Physics papers — page 123

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Thermodynamics of Amide + Amine Mixtures. 1. Volumetric, Speed of Sound, and Refractive Index Data for N,N-Dimethylformamide +N-Propylpropan-1-amine, +N-Butylbutan-1-amine, +Butan-1-amine, or +Hexan-1-amine Systems at Several Temperatures
Values of density (), speed of sound (c) and refractive index (nD) for N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) mixtures at…
Fernando Hevia, Ana Cobos, Juan Antonio González et al.Aug 28, 2024
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Thermodynamics of amide + ketone mixtures. 1. Volumetric, speed of sound and refractive index data for N,N-dimethylformamide + 2-alkanone systems at several temperatures
Densities, , speeds of sound, c, and refractive indices, nD, have been measured for the systems N,N-dimethylformamide (DMF) + propanone, + 2-butanone, or + 2-pentanone in the…
Ana Cobos, Fernando Hevia, Juan Antonio González et al.Aug 28, 2024
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Energy Relaxation of N2O in Gaseous, Supercritical and Liquid Xenon and SF6
Rotational and vibrational energy relaxation (RER and VER) of N2O embedded in xenon and SF6 environments ranging from the gas phase to the liquid, including the supercritical regime, is studied…
Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler et al.Aug 28, 2024
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Tracking the Electron Density Changes in Excited States -- A Computational Study on Pyrazine
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions and structural…
Sebastian V. Pios, Jiaji Zhang, Maxim F. Gelin et al.Aug 28, 2024
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Adsorption of Guanidinium Cations to the Air-Water Interface
Combining Deep-UV second harmonic generation spectroscopy with molecular simulations, we confirm and quantify the specific adsorption of guanidinium cations to the air-water interface. Using a…
Franky Bernal, Amro Dodin, Constantine Kyprianou et al.Aug 27, 2024
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Magnetic properties of polyacetylene: Exploring electronic correlation effects through first-principles modeling
Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not…
Johannes Nokelainen, Bernardo Barbiellini, Arun BansilAug 27, 2024
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Force-Guided Bridge Matching for Full-Atom Time-Coarsened Dynamics of Peptides
Molecular Dynamics (MD) is crucial in various fields such as materials science, chemistry, and pharmacology to name a few. Conventional MD software struggles with the balance between time cost and…
Ziyang Yu, Wenbing Huang, Yang LiuAug 27, 2024
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P,T-odd effects in YbCu, YbAg and YbAu
In this work, the molecular enhancement factors of the P,T-odd interactions involving the electron electric dipole moment (Wd) and the scalar-pseudoscalar nucleon-electron…
Johan David Polet, Yuly Chamorro, Lukáš F. Pašteka et al.Aug 27, 2024
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Understanding kinetic interactions between NOx and C2-C5 alkanes and alkenes: The rate rules and influences of H-atom abstractions by NO2
This study aims to reveal the important role and the respective rate rules of H atom abstractions by NO2 for better understanding NOX hydrocarbon interactions. To this end, H atom abstractions from…
Hongqing Wu, Ruoyue Tang, Xinrui Ren et al.Aug 27, 2024
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A nonlinear phase-field model of corrosion with charging kinetics of electric double layer
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode- electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the…
M. Makuch, S. Kovacevic, M. R. Wenman et al.Aug 27, 2024
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Thermodynamics of mixtures containing a very strongly polar compound. 11. 1-Alkanol + alkanenitrile systems
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC…
Juan Antonio González, Fernando Hevia, Ana Cobos et al.Aug 27, 2024
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Fully Polarizable Multiconfigurational Self-consistent Field/Fluctuating Charge Approach
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented.…
Chiara Sepali, Linda Goletto, Piero Lafiosca et al.Aug 27, 2024
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Data-Driven Approach to Learning Optimal Forms of Constitutive Relations in Models Describing Lithium Plating in Battery Cells
In this study we construct a data-driven model describing Lithium plating in a battery cell, which is a key process contributing to degradation of such cells. Starting from the fundamental…
Avesta Ahmadi, Kevin J. Sanders, Gillian R. Goward et al.Aug 27, 2024
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Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules
Soft X-ray irradiation of molecules causes electronic core-level vacancies through photoelectronemission. In light elements, such as C, N, or O, which are abundant in the biosphere, these vacancies…
Dana Bloß, Nikolai V. Kryzhevoi, Jonas Maurmann et al.Aug 26, 2024
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Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements
Identification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity. The current consensus is that a point of maximal electron delocalization along…
Lukas Kim, Teresa Head-GordonAug 26, 2024
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Theory of Molecular Emission Power Spectra. III. Non-Hermitian Interactions in Multichromophoric Systems Coupled with Polaritons
Based on our previous study [S. Wang et al. J. Chem. Phys. 153, 184102 (2020)], we generalize the theory of molecular emission power spectra (EPS) from one molecule to…
Siwei Wang, Jia-Liang Huang, Liang-Yan HsuAug 26, 2024
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Prediction rigidities for data-driven chemistry
The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties,…
Sanggyu Chong, Filippo Bigi, Federico Grasselli et al.Aug 26, 2024
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RiD-kit: Software package designed to do enhanced sampling using reinforced dynamics
Developing an efficient method to accelerate the speed of molecular dynamics is a central theme in the field of molecular simulation. One category among the methods are collective-variable-based…
Jiahao Fan, Yanze Wang, Dongdong Wang et al.Aug 26, 2024
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Modified Opposite-Spin-Scaled Double-Hybrid Functionals
We investigate the potential performance improvements of double-hybrid density functionals by replacing the standard opposite-spin-scaled MP2 (SOS-MP2) with the modified opposite-spin-scaled MP2…
Golokesh Santra, Markus Bursch, Lukas WittmannAug 25, 2024
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Some challenges of diffused interfaces in implicit-solvent models
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field…
Mauricio Guerrero-Montero, Michal Bosy, Christopher D. CooperAug 23, 2024
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Femtosecond Core-Level Charge Transfer
Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of nuclear motion, it…
Simon P. Neville, Martha Yaghoubi Jouybari, Michael S. SchuurmanAug 23, 2024
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Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a…
Karl P. Horn, Meenu Upadhyay, Baruch Margulis et al.Aug 23, 2024
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Electron impact partial ionization cross section and thermal rate coefficients of gaseous refrigerants
We have calculated the electron impact partial and total ionization cross sections of important gaseous targets, such as Trifluoromethane (CHF3), 1,1,1,2-Tetrafluoroethane (C2H2F4)…
Suriyaprasanth S, Dhanoj GuptaAug 23, 2024
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A Windowed Mean Trajectory Approximation for Condensed Phase Dynamics
We propose a trajectory-based quasiclassical method for approximating dynamics in condensed phase systems. Building upon the previously developed Optimized Mean Trajectory (OMT) approximation that…
Kritanjan PolleyAug 22, 2024
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Site- and Energy-Selective Low-Energy Electron Emission by X-Rays in Aqueous Phase
Low-energy-electron emission from resonant Auger final states via intermolecular Coulombic decay (RA-ICD) has been previously described as a promising scenario for controlling radiation damage for…
Dana Bloß, Rémi Dupuy, Florian Trinter et al.Aug 22, 2024
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