X-ray Coulomb explosion imaging reveals role of molecular structure in internal conversionMolecular photoabsorption results in an electronic excitation/ionization which couples to the rearrangement of the nuclei. The resulting intertwined change of nuclear and electronic degrees of…Till Jahnke, Sebastian Mai, Surjendu Bhattacharyya et al.·May 24, 2024SaveLearn
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulationsAtomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of…Yair Litman, Venkat Kapil, Yotam M. Y. Feldman et al.·May 24, 2024SaveLearn
Accelerated First-Principles Exploration of Structure and Reactivity in Graphene OxideGraphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly…Zakariya El-Machachi, Damyan Frantzov, A. Nijamudheen et al.·May 23, 2024SaveLearn
Assessment of S* in the Orange Carotenoid ProteinThe orange carotenoid protein (OCP) is the water-soluble mediator of non-photochemical quenching in cyanobacteria, a crucial photoprotective mechanism in response to excess illumination. OCP converts…James P. Pidgeon, George A. Sutherland, Matthew S. Proctor et al.·May 23, 2024SaveLearn
Bifunctional Noble Metal-free Ternary Chalcogenide Electrocatalysts for Overall Water SplittingHydrogen has been identified as a clean, zero carbon, sustainable, and promising energy source for the future, and electrochemical water splitting for hydrogen production is an emission-free,…Shantanu Singh, Ahamed Irshad, Germany Diaz De la Cruz et al.·May 23, 2024SaveLearn
Ballistic Energy Transport via Long Alkyl Chains: A New Initiation MechanismIn an effort to increase the speed and efficiency of ballistic energy transport via oligomeric chains, we performed measurements of the transport in compounds featuring long alkyl chains of up to 37…Sithara U. Nawagamuwage, Elliot S. Williams, Md Muhaiminul Islam et al.·May 22, 2024SaveLearn
Generalized Einstein Relations between Absorption and Emission Spectra at Thermodynamic EquilibriumWe present Einstein coefficient spectra and a detailed-balance derivation of generalized Einstein relations between them that is based on the connection between spontaneous and stimulated emission.…Jisu Ryu, Sarang Yeola, David M. Jonas·May 22, 2024SaveLearn
Mechanistic Insights into Non-Adiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom CollisionsTo understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical…Lingjun Zhu, Qijing Zheng, Yingqi Wang et al.·May 22, 2024SaveLearn
Anisotropy factor spectra for weakly allowed electronic transitions in chiral ketonesQuantum chemical calculations of one-photon absorption, electronic circular dichroism and anisotropy factor spectra for the A-band transition of fenchone, camphor and 3-methylcyclopentanone (3MCP)…Leon A. Kerber, Oliver Kreuz, Tom Ring et al.·May 21, 2024SaveLearn
More than just smoke and mirrors: Gas-phase polaritons for optical control of chemistryGas-phase molecules are a promising platform through which to elucidate the mechanisms of action and scope of polaritons for optical control of chemistry. Polaritons arise from the strong coupling of…Jane C. Nelson, Marissa L. Weichman·May 21, 2024SaveLearn
A modified expression for the Hamiltonian expectation value exploiting the short-range behavior of the wave functionThe expectation value of the Hamiltonian using a model wave function is widely used to estimate the eigenvalues of electronic Hamiltonians. We explore here a modified formula for models based on…Anthony Scemama, Andreas Savin·May 21, 2024SaveLearn
A Phase Space Approach to Vibrational Circular DichroismWe show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear position and…Titouan Duston, Zhen Tao, Xuezhi Bian et al.·May 20, 2024SaveLearn
Analytical Correlation in the H2 Molecule from the Independent Atom AnsatzThe independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H2 molecule: Ec = 0.5(1 - 2)(ab|ba) for the…Alanna 'Lanie' Leung, Alexander V. Mironenko·May 20, 2024SaveLearn
GW with hybrid functionals for large molecular systemsA low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW…Tucker Allen, Minh Nguyen, Daniel Neuhauser·May 20, 2024SaveLearn
Guided Multi-objective Generative AI to Enhance Structure-based Drug DesignGenerative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical…Amit Kadan, Kevin Ryczko, Erika Lloyd et al.·May 20, 2024SaveLearn
Ab initio intermolecular interactions mediate thermochemically real-fluid effects that affect system reactivityThe properties of supercritical fluids are dictated by intermolecular interactions that involve two or more molecules. Such intermolecular interactions were described via intermolecular potentials in…Mingrui Wang, Ruoyue Tang, Xinrui Ren et al.·May 20, 2024SaveLearn
Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set CorrectionUsing GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative…Diata Traore, Olivier Adjoua, César Feniou et al.·May 19, 2024SaveLearn
Perspective: Multi-configurational methods in bio-inorganic chemistryTransition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding.…Frederik K. Jørgensen, Mickaël G. Delcey, Erik D. Hedegård·May 19, 2024SaveLearn
Quantum delocalization, structural order, and density response of the strongly coupled electron liquidWe investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In…Tobias Dornheim, Panagiotis Tolias, Jan Vorberger et al.·May 19, 2024SaveLearn
Probabilistic transfer learning methodology to expedite high fidelity simulation of reactive flowsReduced order models based on the transport of a lower dimensional manifold representation of the thermochemical state, such as Principal Component (PC) transport and Machine Learning (ML)…Bruno S. Soriano, Ki Sung Jung, Tarek Echekki et al.·May 17, 2024SaveLearn
Limitations of the rate-distribution formalism in describing luminescence quenching in the presence of diffusionWhen encountering complex fluorescence decays that deviate from exponentiality, a very appealing and powerful approach is to use lifetime (or equivalent rate constant) distributions. These are…Jakub Jędrak, Gonzalo Angulo·May 17, 2024SaveLearn
Heisenberg dynamics of mixed quantum-classical systemsWe consider the dynamics of interacting quantum and classical systems in the Heisenberg representation. Unlike the usual construction in standard quantum mechanics, mixed quantum-classical systems…David Martínez-Crespo, Cesare Tronci·May 17, 2024SaveLearn
Exploring Ground and Excited States via Single Reference Coupled-Cluster Theory and Algebraic GeometryThe exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the…Svala Sverrisdóttir, Fabian M. Faulstich·May 16, 2024SaveLearn
Forte: A Suite of Advanced Multireference Quantum Chemistry MethodsForte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the…Francesco A. Evangelista, Chenyang Li, Prakash Verma et al.·May 16, 2024SaveLearn
On the use of complex GTOs for the evaluation of radial integrals involving oscillating functionsWe study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type…Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani·May 16, 2024SaveLearn