Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theoryAnalytical gradients of potential energy surfaces play a central role in quantum chemistry, allowing for molecular geometry optimizations and molecular dynamics simulations. In strong coupling…Marcus Takvam Lexander, Sara Angelico, Eirik Fadum Kjønstad et al.·Jun 12, 2024SaveLearn
Dispersion Interaction Between Thin Conducting CylindersThe ground state and excited state resonance dipole-dipole interaction energy between two elongated conducting molecules are explored. We review the current status for ground state interactions. This…Subhojit Pal, Iver Brevik, Mathias Boström·Jun 12, 2024SaveLearn
Making peace with random phases: Ab initio conical intersection dynamics in random gaugesAb initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic…Xiaotong Zhu, Bing Gu·Jun 12, 2024SaveLearn
Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited StatesWe present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (H2+, H2, H2-) using the Exact Diagonalization Ab Initio…Maciej Hendzel, Józef Spałek·Jun 11, 2024SaveLearn
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C70We investigate the endofullerene system Ne@C70, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of…K. Panchagnula, D. Graf, E. R. Johnson et al.·Jun 11, 2024SaveLearn
From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effectsWe present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations onto effective…Mauricio Rodríguez-Mayorga, Xavier Blase, Ivan Duchemin et al.·Jun 11, 2024SaveLearn
On the spectroscopy of phosphaalkynes: Millimeter- and submillimeter wave study of C2H5CPEthyl phosphaethyne, C2H5CP, has been characterized spectroscopically in the gas phase for the first time, employing millimeter- and submillimeter-wave spectroscopy in the frequency regime from 75 to…Luis Bonah, Stephan Schlemmer, Jean-Claude Guillemin et al.·Jun 11, 2024SaveLearn
One-particle operator representation over two-particle basis sets for relativistic QED computationsThis work is concerned with two-spin-1/2-fermion relativistic quantum mechanics, and it is about the construction of one-particle projectors using an inherently two(many)-particle, `explicitly…Péter Hollósy, Péter Jeszenszki, Edit Mátyus·Jun 11, 2024SaveLearn
Anomalous propagators and the particle-particle channel: Hedin's equationsHedin's equations provide an elegant route to compute the exact one-body Green's function (or propagator) via the self-consistent iteration of a set of non-linear equations. Its first-order…Antoine Marie, Pina Romaniello, Pierre-François Loos·Jun 11, 2024SaveLearn
Half Heusler alloy CoVSn as self-supported electrocatalyst for hydrogen evolution reactionDespite significant advancements in electrocatalysis for clean hydrogen fuel generation, the transition from concept to commercialization faces challenges due to the instability of electrocatalysts.…Deepak Gujjar, Hem C. Kandpal·Jun 11, 2024SaveLearn
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and ScreeningA new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about…Jincheng Yu, Yuncai Mei, Zehua Chen et al.·Jun 10, 2024SaveLearn
Quantifying dissipation in stochastic complex oscillationsFluctuations-driven complex oscillations are experimentally observed in cellular systems such as hepatocytes, cardiac cells, neuronal cells, etc. These systems are generally operating in regimes far…Athokpam Langlen Chanu, Preet Mishra, Shyam Kumar et al.·Jun 10, 2024SaveLearn
Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitationsUnderstanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy…Tingting Zhao, Devin A. Matthews·Jun 8, 2024SaveLearn
Two stage decoherence of optical phonons in long oligomersIntramolecular energy transport is generally responsible for chemical energy balance in molecular systems. The transport is fast and efficient if energy is transferred by optical phonons in periodic…Alexander L. Burin, Igor V. Rubtsov·Jun 8, 2024SaveLearn
Bound-state relativistic quantum electrodynamics: a perspective for precision physics with atoms and moleculesPrecision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by…Ádám Nonn, Ádám Margócsy, Edit Mátyus·Jun 7, 2024SaveLearn
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Mller-Plesset Perturbation Theory and Configuration Interaction DoublesWe present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order…Brendan M. Shumberger, T. Daniel Crawford·Jun 7, 2024SaveLearn
Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstatesWe report a quantum mechanical method for calculating the momentum distributions of constituent atoms of polyatomic molecules in rotational-vibrational eigenstates. Application of the present theory…Sota Sakaguchi, Yasuhiro Ohshima, Masakazu Yamazaki·Jun 7, 2024SaveLearn
Diffusion Models in De Novo Drug DesignDiffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can…Amira Alakhdar, Barnabas Poczos, Newell Washburn·Jun 7, 2024SaveLearn
SynAsk: Unleashing the Power of Large Language Models in Organic SynthesisThe field of natural language processing (NLP) has witnessed a transformative shift with the emergence of large language models (LLMs), revolutionizing various language tasks and applications, and…Chonghuan Zhang, Qianghua Lin, Biwei Zhu et al.·Jun 7, 2024SaveLearn
Fe-MoS2 nanoenzyme with photothermal enhanced enzyme activity for glucose colorimetric detectionWith the development of nanotechnology, it has been discovered that some nanomaterials have the activity of mimicking enzymes. This type of inorganic nanomaterial with characteristics similar to…Xiaolu Wang, Guiye Shan·Jun 6, 2024SaveLearn
Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshellPlasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation rate for molecules in…Natalia E. Koval, J. Iñaki Juaristi, Maite Alducin·Jun 6, 2024SaveLearn
Strong-Coupling Modification of Singlet-Fission Dynamical PathwaysWe investigate theoretically the influence of strong light-matter coupling on the initial steps of the photo-triggered singlet-fission process. In particular we focus on intra-molecular singlet…Lisamaria Wallner, Charlotte Remnant, Oriol Vendrell·Jun 5, 2024SaveLearn
Aperiodic defects in periodic solidsTo date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed…Robert H. Lavroff, Daniel Kats, Lorenzo Maschio et al.·Jun 5, 2024SaveLearn
Nonadiabatic Dynamics of Molecules Interacting with Metal Surfaces: Extending the Hierarchical Equations of Motion and Langevin Dynamics Approach to Position-Dependent Metal-Molecule CouplingsElectronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be…Martin Mäck, Samuel L. Rudge, Michael Thoss·Jun 5, 2024SaveLearn
Photodesorption efficiency of OH radical on the ice surface in the wavelength range from ultraviolet to visibleThe photodesorption efficiencies of the hydroxyl (OH) radical from the water ice surface were measured in the range of 310-700 nm for the first time. Although isolated H2O molecules and OH…Ni-En Sie, Masashi Tsuge, Yoichi Nakai et al.·Jun 5, 2024SaveLearn