Hydrogen bonding in water under extreme confinementFluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined…Xintong Xu, Matthias Kuehne, Harrison A. Walker et al.·Feb 28, 2024SaveLearn
Outlier-Detection for Reactive Machine Learned Potential Energy SurfacesUncertainty quantification (UQ) to detect samples with large expected errors (outliers) is applied to reactive molecular potential energy surfaces (PESs). Three methods - Ensembles, Deep Evidential…Luis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly·Feb 27, 2024SaveLearn
Attosecond X-ray Core-level Chronoscopy of Aromatic MoleculesAttosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, spectral congestion and spatial delocalization of valence…Jia-Bao Ji, Zhaoheng Guo, Taran Driver et al.·Feb 27, 2024SaveLearn
Coupled-cluster approach to Coster-Kronig decay and Auger decay in hydrogen sulfide and argonWe perform ab initio simulations of the total and partial Auger decay widths of 1s-1, 2s-1, and 2p-1 ionized hydrogen sulfide and 2s-1 ionized argon with non-Hermitian quantum chemistry. We use…Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz et al.·Feb 27, 2024SaveLearn
Full quantum state control of chiral moleculesControlling the internal quantum states of chiral molecules for a selected enantiomer has a wide range of fundamental applications. Using tailored microwave fields, a chosen rotational state can be…JuHyeon Lee, Elahe Abdiha, Boris G. Sartakov et al.·Feb 27, 2024SaveLearn
Microscopic pathways of transition from low-density to high-density amorphous phase of waterMuch attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways…Gadha Ramesh, Ved Mahajan, Debasish Koner et al.·Feb 26, 2024SaveLearn
TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular DynamicsData-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the significant progress in the…Kevin Tirta Wijaya, Navid Ansari, Hans-Peter Seidel et al.·Feb 26, 2024SaveLearn
Uncertainty quantification by direct propagation of shallow ensemblesStatistical learning algorithms provide a generally-applicable framework to sidestep time-consuming experiments, or accurate physics-based modeling, but they introduce a further source of error on…Matthias Kellner, Michele Ceriotti·Feb 26, 2024SaveLearn
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction CorrectionExcited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to…Yorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, Gianluca Levi et al.·Feb 26, 2024SaveLearn
Cumulant Green's function methods for moleculesThe cumulant expansion of the Green's function is a computationally efficient beyond-GW approach renowned for its significant enhancement of satellite features in materials. In contrast to the…Pierre-François Loos, Antoine Marie, Abdallah Ammar·Feb 26, 2024SaveLearn
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction methodWe present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We…Diata Traore, Julien Toulouse, Emmanuel Giner·Feb 26, 2024SaveLearn
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT CalculationsWe extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent…Mykola Sereda, Tucker Allen, Nadine C. Bradbury et al.·Feb 25, 2024SaveLearn
Transferable Water Potentials Using Equivariant Neural NetworksMachine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the…Tristan Maxson, Tibor Szilvasi·Feb 25, 2024SaveLearn
Integration of Conventional Surface Science Techniques with Surface-Sensitive Azimuthal and Polarization Dependent Femtosecond-Resolved Sum Frequency Generation SpectroscopyExperimental insight into the elementary processes underlying charge transfer across interfaces has blossomed with the wide-spread availability of ultra-high vacuum set-ups that allow the preparation…Zhipeng Huang, Tobias Roos, Yujin Tong et al.·Feb 25, 2024SaveLearn
Alignment Transport Between Ultracold Polar MoleculesWe propose an array of ultracold polar molecules as a platform to study alignment transport between molecules. We envision a polar molecule being aligned with an intense off-resonant laser field…Jonathan Smucker, Jesus Pérez-Ríos·Feb 23, 2024SaveLearn
Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction TheoryAccurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in…Nicholas P. Gaba, Carlos E. V. de Moura, Rajat Majumder et al.·Feb 23, 2024SaveLearn
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and…Meilani Wibowo-Teale, Bang C. Huynh, Andrew M. Wibowo-Teale et al.·Feb 23, 2024SaveLearn
Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependenceAfter photo-excitation of DNA, the excited electron (in the LUMO) and the remaining hole (in the HOMO) localized on the same DNA base form a bound pair, called the Frenkel exciton, due to their…D. Herb, M. Rossini, J. Ankerhold·Feb 23, 2024SaveLearn
Polaritonic Chemistry Enabled by Non-Local MetasurfacesVibrational strong coupling can modify chemical reaction pathways in unconventional ways. Thus far, Fabry-Perot cavities formed by pairs of facing mirrors have been mostly utilized to achieve…Francesco Verdelli, Yu-Chen Wei, Kripa Joseph et al.·Feb 23, 2024SaveLearn
Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanolElectronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx project that has…Eugene Stephane Mananga, Aissata Diop, Paulin Dongomale et al.·Feb 22, 2024SaveLearn
Adaptive hybrid density functionalsExact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange…Danish Khan, Alastair James Arthur Price, Maximilian L. Ach et al.·Feb 22, 2024SaveLearn
Anomalous Giant Superradiance in Molecular Aggregates Coupled to PolaritonsIn this study, we unveil an eccentric superradiance phenomenon in molecular aggregates coupled to surface plasmon polaritons. Through the quantization of electromagnetic fields in media, we…Yi-Ting Chuang, Liang-Yan Hsu·Feb 22, 2024SaveLearn
Reference Energies for Valence Ionizations and Satellite TransitionsUpon ionization of an atom or a molecule, another electron (or more) can be simultaneously excited. These concurrently generated states are called "satellites" (or shake-up transitions) as they…Antoine Marie, Pierre-François Loos·Feb 21, 2024SaveLearn
Resilience of Hund's rule in the Chemical Space of Small Organic MoleculesWe embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the…Atreyee Majumdar, Raghunathan Ramakrishnan·Feb 21, 2024SaveLearn
Plasmon Enhanced Spectroscopy and PhotocatalysisThis study examines the Raman scattering and charge transfer properties of molecules adsorbed on the surface of a tetrahedral Au120 nanoparticle based on the time-dependent density functional…Sajal Kumar Giri, George C. Schatz·Feb 21, 2024SaveLearn