The nonlinear physical aging-susceptibility of a glass forming meltA high-resolution, temperature oscillation-based probe of physical aging in complex systems is introduced. The Fourier analysis of the measured responses allows one to extract a high-order…Kevin Moch, Roland Böhmer, Catalin Gainaru·Aug 11, 2023SaveLearn
Strong coupling to circularly polarized photons: towards field-induced enantioselectivityThe development of new methodologies for the selective synthesis of individual enantiomers is still one of the major challenges in synthetic chemistry. Many biomolecules, and therefore many…Rosario R. Riso, Enrico Ronca, Henrik Koch·Aug 11, 2023SaveLearn
Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H2O)6 and (H2O)20 as a case studyBenchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we consider their…Golokesh Santra, Margarita Shepelenko, Emmanouil Semidalas et al.·Aug 11, 2023SaveLearn
Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, J. Chem. Theory Comput. 16, 4238-4255 and 7507-7524 (2020)] trained against the large and…Emmanouil Semdalas, Jan M. L. Martin·Aug 11, 2023SaveLearn
Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic FieldsWe present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the…Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen et al.·Aug 11, 2023SaveLearn
Practical guide to the statistical mechanics of molecular polaritonsA theoretical approach aimed at the quantum statistical mechanics of a molecular ensemble coupled to a lossless cavity mode is presented. A canonical ensemble is considered and an approximate formula…Csaba Fábri·Aug 10, 2023SaveLearn
Response properties in phaseless auxiliary field quantum Monte CarloWe present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo (AFQMC) through the application of automatic differentiation (AD). Biases and…Ankit Mahajan, Jo S. Kurian, Joonho Lee et al.·Aug 10, 2023SaveLearn
Non-Aqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics SimulationsThe inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations,…Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara·Aug 10, 2023SaveLearn
Liquid Metal Molecular ScissorsMolecules are the smallest unit in matters that can exist independently, relatively stable, and maintain physical and chemical activities. The atomic species, alignment commands, and chemical bonds…Liangfei Duan, Tong Zhou, Huiqin Yang et al.·Aug 10, 2023SaveLearn
Exceptional spatial variation of charge injection energies on plasmonic surfacesCharge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition…Xiaohe Lei, Annabelle Canestraight, Vojtech Vlcek·Aug 10, 2023SaveLearn
Vibronic State-Specific Modelling of High-Speed Nitrogen Shocked Flows. Part I: Kinetic DatabaseA database of kinetic processes for nitrogen shocked flows was built using vibronic-specific state-to-state models. The Forced-Harmonic-Oscillator model (FHO), which is more physically accurate in…Élio Pereira, Jorge Loureiro, Mário Lino da Silva·Aug 9, 2023SaveLearn
Coupling liquid electrochemical TEM and mass-spectrometry to investigate electrochemical reactions occurring in a Na-ion battery anodeIn this study, we propose a novel approach for investigating the formation of solid electrolyte interphase (SEI) in Na-ion batteries (NIB) through the coupling of in situ liquid electrochemical…Kevyn Gallegos Moncayo, Nicolas Folastre, Milan Toledo et al.·Aug 9, 2023SaveLearn
Exploring Ligand-to-Metal Charge-transfer States in the Photo-Ferrioxalate System using Excited-State Specific OptimizationThe photo-ferrioxalate system (PFS), [Fe(III)(C2O4)]3-, more than an exact chemical actinometer, has been extensively applied in wastewater and environment treatment. Despite many…Lan Nguyen Tran, Eric Neuscamman·Aug 9, 2023SaveLearn
Electrofreezing of Liquid Water at Ambient ConditionsWater is routinely exposed to external electric fields (EFs). Whether, e.g., at physiological conditions, in contact with biological systems, or at the interface of polar surfaces in countless…Giuseppe Cassone, Fausto Martelli·Aug 9, 2023SaveLearn
Understanding the Nature of Vibro-Polaritonic States in Water and Heavy WaterOne of the most popular subjects now being researched in molecular science is strong light-matter coupling. The introduction of vibrational strong coupling and the formation vibro-polaritonic states…Akhila Kadyan, Monu P. Suresh, Ben Johns et al.·Aug 9, 2023SaveLearn
Simplification of the Fermi-L\"owdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional CalculationsFermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital…Selim Romero, Yoh Yamamoto, Tunna Baruah et al.·Aug 9, 2023SaveLearn
Selective Activation of Aromatic C-H Bonds Catalyzed by Single Gold Atoms at Room TemperatureSelective activation and controlled functionalization of C-H bonds in organic molecules is one of the most desirable processes in synthetic chemistry. Despite progress in heterogeneous catalysis…Benjamin Lowe, Jack Hellerstedt, Adam Matěj et al.·Aug 9, 2023SaveLearn
High-energy nitrogen rings stabilized by superatom propertiesHow to stabilize nitrogen-rich high-energy-density molecules under conventional conditions is particularly important for the energy storage and conversion of such systems and has attracted extensive…Zhen Gong, Rui Wang, Famin Yu et al.·Aug 9, 2023SaveLearn
Stochastic Metholodgy Shows Molecular Interactions Protect 2D PolaritonsWe introduce stochastic techniques that enable the simulations of polaritons resulting from placing giant 2D molecular aggregate crystals with 108 interacting excitonic dyes in realistic…Nadine Bradbury, Raphael Ribeiro, Justin R. Caram et al.·Aug 8, 2023SaveLearn
Absorption of Carbon Dioxide in Kerogen Nanopores: A Mechanism Study using the Molecular Dynamics Monte Carlo MethodCarbon capture and storage (CCS) technology has been applied successfully in recent decades to reduce carbon emissions and alleviate global warming. In this regard, shale reservoirs present…Jie Liu, Tao Zhang, Shuyu Sun·Aug 8, 2023SaveLearn
Investigating dissociation pathways of nitrobenzene via mega-electron-volt ultrafast electron diffractionAs the simplest nitroaromatic compound, nitrobenzene is an interesting model system to explore the rich photochemistry of nitroaromatic compounds. Previous measurements of nitrobenzene's…Kareem Hegazy, James Cryan, Renkai Li et al.·Aug 8, 2023SaveLearn
Trapping and sympathetic cooling of conformationally selected molecular ionsWe report the generation, trapping and sympathetic cooling of individual conformers of molecular ions with the example of cis- and trans-meta-aminostyrene. Following conformationally selective…Lei Xu, Jutta Toscano, Stefan Willitsch·Aug 7, 2023SaveLearn
Enhanced Hydrogen Bonding to Water Can Explain the Outstanding Solubility of eta-D-Glucose in WaterAb initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, α-D-glucose, eta-D-glucose, α-D-mannose and α-D-galactose.…Imre Bakó, László Pusztai, Szilvia Pothoczki·Aug 7, 2023SaveLearn
Modification of Thermal Chemical Rates in a Cavity via Resonant Effects in the Collective RegimeThe modification of thermal chemical rates in Fabry-Perot cavities, as observed in experiments, still poses theoretical challenges. While we have a better grasp of how the reactivity of isolated…Jing Sun, Oriol Vendrell·Aug 7, 2023SaveLearn
Modeling of electrochemical oxide film growth -- impact of band-to-band tunnelingThe Point Defect Model (PDM) describes the corrosion resistance properties of oxide films based on interfacial reactions and defect transport, which are affected by the electric field inside the…Ingmar Bösing, Jorg Thöming, Fabio La Mantia·Aug 7, 2023SaveLearn