Characterization of monosubstituted benzene icesAromatic structures are fundamental for key biological molecules such as RNA and metabolites and the abundances of aromatic molecules on young planets are therefore of high interest. Recent…Elettra L. Piacentino, Aurelia Balkanski, Mahesh Rajappan et al.·Oct 4, 2024SaveLearn
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiringPredicting the ground-state 3D molecular conformations from 2D molecular graphs is critical in computational chemistry due to its profound impact on molecular properties. Deep learning (DL)…Taewon Kim, Hyunjin Seo, Sungsoo Ahn et al.·Oct 4, 2024SaveLearn
Assessing many-body methods on the potential energy surface of the (H2)2 hydrogen dimerThe anisotropic potential energy surface of the (H2)2 dimer represents a challenging problem for many-body methods. Here, we determine the potential energy curves of five different dimer…Damian Contant, Michele Casula, Maria Hellgren·Oct 4, 2024SaveLearn
Machine learning potentials for redox chemistry in solutionMachine learning potentials (MLPs) represent atomic interactions with quantum mechanical accuracy offering an efficient tool for atomistic simulations in many fields of science. However, most MLPs…Emir Kocer, Redouan El Haouari, Christoph Dellago et al.·Oct 4, 2024SaveLearn
Excess Density as a Descriptor for Electrolyte Solvent DesignElectrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired…Celia Kelly, Emil Annevelink, Adarsh Dave et al.·Oct 3, 2024SaveLearn
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte CarloWe introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD)…Ankit Mahajan, James H. Thorpe, Jo S. Kurian et al.·Oct 3, 2024SaveLearn
Thermodynamics of mixtures with strong negative deviations from Raoult's law. XVIII: Excess molar enthalpies for the (1-alkanol + cyclohexylamine) systems at 298.15 K and modellingExcess molar enthalpies, HmE, have been measured using a Tian-Calvet microcalorimeter for the systems CH3(CH2)u-1OH (u = 1,2,3,4,7,10) + cyclohexylamine at 298.15 K…Luis Felipe Sanz, Juan Antonio González, Isaías García de la Fuente et al.·Oct 3, 2024SaveLearn
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based MethodsWe introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies…Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen et al.·Oct 3, 2024SaveLearn
Singlet Geminal WavefunctionsWavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is…Paul A. Johnson, Jean-David Moisset, Marianne Gratton et al.·Oct 2, 2024SaveLearn
Short-time Accuracy and Intra-electron Correlation for Nonadiabatic Quantum-Classical Mapping ApproachesNonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even…Haifeng Lang, Philipp Hauke·Oct 2, 2024SaveLearn
Phyllotactic structures in radially growing spatial symmetry breaking systemsPhyllotactic patterns, i.e. regular arrangements of leaves or seeds around a plant stem, are fascinating examples of complex structures encountered in Nature. In botany, their symmetries develop when…Giulio Facchini, Marcello Budroni, Gabor Schuszter et al.·Oct 2, 2024SaveLearn
How `Nonvariational' Are Approximate Coupled Cluster Methods In Practice?While limited coupled cluster theory is formally nonvariational, it is not broadly appreciated whether this is a major issue in practice. We carried out a detailed comparison with…Jan M. L. Martin, Emmanouil Semidalas·Oct 2, 2024SaveLearn
Bending, breaking, and reconnecting of the electrical double layers at heterogeneous electrodesIn electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems…Qian Ai, Lalith Krishna Samanth Bonagiri, Kaustubh S. Panse et al.·Oct 2, 2024SaveLearn
Atmospheric Pressure Ammonia Synthesis on AuRu Catalysts Enabled by Plasmon-Controlled Hydrogenation and Nitrogen-species DesorptionAmmonia is a key component of fertilizer and a potential clean fuel and hydrogen carrier. The Haber-Bosch process for ammonia synthesis consumes more than half of industrial hydrogen and contributes…Lin Yuan, Briley B. Bourgeois, Elijah Begin et al.·Oct 2, 2024SaveLearn
Self-replicating fuels via autocatalytic molecular bond fissionThis computational study introduces a theoretical framework for practical, electrochemical fuel generation displaying exponential product yields as functions of time. Exponential reaction scaling is…Peter Agbo·Oct 2, 2024SaveLearn
A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effectsWe present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with…Xuezhi Bian, Yanze Wu, Tian Qiu et al.·Oct 2, 2024SaveLearn
Sea Foam contains Hemoglycin from Cosmic DustIn-falling cosmic dust has left evidence of meteoritic polymer amide in stromatolites, both fossil and modern. In search of evidence for continued present day in-fall sea foam was collected from two…Julie E. M. McGeoch, Malcolm W. McGeoch·Oct 1, 2024SaveLearn
Anticorrelated stereodynamics of scattering and sticking of H2 molecules colliding with a reactive surfaceWhen hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface.…H. Chadwick, G. Zhang, C. J. Baker et al.·Oct 1, 2024SaveLearn
Chemical interaction and molecular growth of a highly dipolar merocyanine molecule on metal surfaces: A photoelectron spectroscopy studyThe growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid…Baris Oecal, Philipp Weitkamp, Klaus Meerholz et al.·Oct 1, 2024SaveLearn
Thermodynamics of mixtures containing amines. XVII. Excess molar enthalpy and volume measurements for benzylamine + heptane or + 1-alkanol mixtures at 298.15 K. Application of the DISQUAC and ERAS modelsExcess molar enthalpies, HmE, at 298.15 K and 0.1 MPa have been measured by means of a Tian-Calvet microcalorimeter for the systems benzylamine (phenylmethanamine) + heptane, or…Luis Felipe Sanz, Juan Antonio González, Fernando Hevia et al.·Oct 1, 2024SaveLearn
Introduction to machine learning potentials for atomistic simulationsMachine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide…Fabian L. Thiemann, Niamh O'Neill, Venkat Kapil et al.·Oct 1, 2024SaveLearn
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent ModelBuckminsterfullerene, C60, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital…Anne Justine Etindele, Abraham Ponra, Mark E. Casida et al.·Oct 1, 2024SaveLearn
An Investigation of Physics Informed Neural Networks to solve the Poisson-Boltzmann Equation in Molecular ElectrostaticsPhysics-informed neural networks (PINN) is a machine learning (ML)-based method to solve partial differential equations that has gained great popularity due to the fast development of ML libraries in…Martin A. Achondo, Jehanzeb H. Chaudhry, Christopher D. Cooper·Sep 30, 2024SaveLearn
On Mixed Quantum/Classical Theory for Rotationally Inelastic Scattering of Identical Collision PartnersMixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable…Dulat Bostan, Bikramaditya Mandal, Dmitri Babikov·Sep 30, 2024SaveLearn
Uncertainty-Informed Screening for Safer Solvents Used in the Synthesis of Perovskite via Language ModelsThe challenge of accurately predicting toxicity of industrial solvents used in perovskite synthesis is a necessary undertaking but is limited by a lack of a targeted and structured toxicity data.…Arpan Mukherjee, Deepesh Giri, Krishna Rajan·Sep 30, 2024SaveLearn