Rovibrational Spectroscopy of Diatomic Molecules in a Modified Morse Potential using Nikiforov-Uvarov Functional AnalysisThe radial time-independent Schr\"odinger equation is solved for the diatomic molecules: H2, LiH, HCl, CO, VH, CrH, CuLi, TiC, NiC, and ScN using the recently developed Nikiforov-Uvarov Functional…Raghav Sharma, Pragati Ashdhir, Amit Tanwar·Sep 10, 2024SaveLearn
Learning local and semi-local density functionals from exact exchange-correlation potentials and energiesFinding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is…Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman et al.·Sep 10, 2024SaveLearn
Spectral Map for Slow Collective Variables, Markovian Dynamics, and Transition State EnsemblesUnderstanding the behavior of complex molecular systems is a fundamental problem in physical chemistry. To describe the long-time dynamics of such systems, which is responsible for their most…Jakub Rydzewski·Sep 10, 2024SaveLearn
Orientational and steric effects in linear alkanoates + N-Alkane mixturesThe CH3(CH2)uCOO(CH3)vCH3 + n-alkane mixtures have been investigated on the basis of an experimental database containing effective dipole moments of esters, and excess molar…Juan Antonio González, Fernando Hevia, Luis Felipe Sanz et al.·Sep 10, 2024SaveLearn
Thermal Conductivity of Metastable Ionic Liquid [C2mim][CH3SO3]Ionic liquids have been suggested as new engineering fluids, namely in the area of heat transfer, as alternatives to current biphenyl and diphenyl oxide, alkylated aromatics and dimethyl polysiloxane…Daniel Lozano-Martín, Salomé Inês Cardoso Vieira, Xavier Paredes et al.·Sep 10, 2024SaveLearn
Thermodynamic characterization of the (CO2 + O2) binary system for the development of models for CCS processes: Accurate experimental (p, , T) data and virial coefficientsContinuing our study on (CO2 + O2) mixtures, this work reports new experimental(p, , T) data for two oxygen-rich mixtures with mole fractions x(O2) = (0.50 and 0.75)…Daniel Lozano-Martín, David Vega-Maza, M. Carmen Martín et al.·Sep 10, 2024SaveLearn
Simulating real-time molecular electron dynamics efficiently using the time-dependent density matrix renormalization groupCompared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics,…Imam S. Wahyutama, Henrik R. Larsson·Sep 9, 2024SaveLearn
Transferability of datasets between Machine-Learning Interaction PotentialsWith the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has become increasingly…Samuel P. Niblett, Panagiotis Kourtis, Ioan-Bogdan Magdău et al.·Sep 9, 2024SaveLearn
Viscosities of iodobenzene + n-alkane mixtures at (288.15-308.15) K. Measurements and results from modelsKinematic viscosities were measured for iodobenzene + n-alkane mixtures at (288.15-308.15) K and atmospheric pressure. Using our previous density data, dynamic viscosities (η), deviations in…Luis Felipe Sanz, Juan Antonio González, Fernando Hevia et al.·Sep 9, 2024SaveLearn
Density and speed of sound of (iodobenzene + n-alkane) liquid mixtures at T = (288.15 to 308.15) K. Application of the Prigogine-Flory-Patterson model(Iodobenzene + n-alkane) liquid mixtures have been studied experimentally, in terms of densities and speeds of sound at a pressure p = 0.1 MPa and in the temperature range T = (288.15 to 308.15)…Fernando Hevia, Daniel Lozano-Martín, Juan Antonio González et al.·Sep 9, 2024SaveLearn
Thermodynamics of 2-alkanol + polar organic solvent mixtures. I. Systems with ketones, ethers or organic carbonatesThe mixtures 2-propanol or 2-butanol + n-alkanone, or + acetophenone or + linear monoether, or + cyclic ether, or + linear organic carbonate, or + propylene carbonate have been investigated using…Juan Antonio González, Fernando Hevia, Luis Felipe Sanz et al.·Sep 9, 2024SaveLearn
Multiconfigurational short-range on-top pair-density functional theoryWe present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this…Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen et al.·Sep 8, 2024SaveLearn
Optimizing reaction and transport fluxes in temperature gradient-driven chemical reaction-diffusion systemsTemperature gradients represent energy sources that can be harvested to generate steady reaction or transport fluxes. Technological developments could lead to the transfer of free energy from heat…Mohammed Loukili, Ludovic Jullien, Guillaume Baffou et al.·Sep 7, 2024SaveLearn
Operating a Multi-Level Molecular Dimer Switch through Precise Tip-Molecule ControlControlling structural transitions between molecular configurations is crucial for advancing functional molecular electronics. While reversible switching of bistable two-state molecules has been…Yueqing Shi, Weike Quan, Liya Bi et al.·Sep 6, 2024SaveLearn
Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput studyMagnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in…Lorenzo A. Mariano, Vu Ha Anh Nguyen, Valerio Briganti et al.·Sep 6, 2024SaveLearn
Kohn-Sham inversion with mathematical guaranteesWe use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and…Michael F. Herbst, Vebjørn H. Bakkestuen, Andre Laestadius·Sep 6, 2024SaveLearn
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical PropertiesThis research investigates the use of artificial intelligence and machine learning techniques to predict the toxicity of nanoparticles, a pressing concern due to their pervasive use in various…Iqra Yousaf·Sep 6, 2024SaveLearn
Speed of sound data, derived perfect-gas heat capacities, and acoustic virial coefficients of a calibration standard natural gas mixture and a low-calorific H2-enriched mixtureThis work aims to address the technical aspects related to the thermodynamic characterization of natural gas mixtures blended with hydrogen for the introduction of alternative energy sources within…Daniel Lozano-Martín, David Vega-Maza, Alejandro Moreau et al.·Sep 6, 2024SaveLearn
Speed of sound and phase equilibria for (CO2 + C3H8) mixturesThis work presents phase envelope and speed of sound data for the (0.60 CO2 + 0.40 C3H8) and (0.80 CO2 + 0.20 C3H8) binary mixtures. Phase equilibria was measured using a…Daniel Lozano-Martín, Rodrigo Susial, Pedro Hernández et al.·Sep 6, 2024SaveLearn
[C2mim][CH3SO3] -- A Suitable New Heat Transfer Fluid? Part 2: Thermophysical Properties of Its Mixtures with WaterIonic liquids have proved to be excellent heat transfer fluids and alternatives to common HTFs used in industries for heat exchangers and other heat transfer equipment. However, its industrial…Francisco E. B. Bioucas, Carla S. G. P. Queirós, Daniel Lozano-Martín et al.·Sep 6, 2024SaveLearn
Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertaintiesUnderstanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to…Xinrui Ren, Hongqing Wu, Ruoyue Tang et al.·Sep 6, 2024SaveLearn
On the Specialisation of Gaussian Basis Sets for Core-Dependent PropertiesDespite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to model core-dependent…Robbie T. Ireland, Laura K. McKemmish·Sep 6, 2024SaveLearn
Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoidedBasis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time…Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland et al.·Sep 6, 2024SaveLearn
Speed of sound data and acoustic virial coefficients of two binary (N2 + H2) mixtures at temperatures between (260 and 350) K and at pressures between (0.5 and 20) MPaThis work aims to address the technical concerns related to the thermodynamic characterization of gas mixtures blended with hydrogen for the implementation of hydrogen as a new energy vector. For…José J. Segovia, Daniel Lozano-Martín, Dirk Tuma et al.·Sep 5, 2024SaveLearn
Thermophysical properties of hydrogen mixtures relevant for the development of the hydrogen economy: Review of available experimental data and thermodynamic modelsThe accurate knowledge of the thermophysical and thermodynamic properties of pure hydrogen and hydrogen mixtures plays an important role in the design and operation of many processes involved in…Daniel Lozano-Martín, Alejandro Moreau, César R. Chamorro·Sep 5, 2024SaveLearn