Strong coupling Mller-Plesset perturbation theoryPerturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light…Yassir El Moutaoukal, Rosario R. Riso, Matteo Castagnola et al.·Jan 14, 2025SaveLearn
Impedance of a hydrogen--fed SOFC anode: Analytical and numerical models based on the dusty gas transport modelAnalytical low-current and numerical high--current models for the impedance of a hydrogen--fed anode of an anode--supported button SOFC are developed. The models use the dusty gas transport model for…Andrei Kulikovsky·Jan 14, 2025SaveLearn
Richardson-Gaudin states of non-zero seniority I: matrix elementsSeniority-zero wavefunctions describe bond-breaking processes qualitatively. As eigenvectors of a model Hamiltonian, Richardson-Gaudin states provide a clear physical picture and allow for systematic…Paul A. Johnson·Jan 14, 2025SaveLearn
Ultrafast photodissociation dynamics of dichloromethane on three-dimensional potential energy surfaces and its Coulomb explosion signatureWe present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories…Yijue Ding·Jan 13, 2025SaveLearn
Chemical and Isotopic Composition Analysis of Gas Mixtures Using High-Resolution Laser SpectroscopyThe work addresses the issue of precision measurement of the concentration of molecular gas components in the atmosphere and their isotopic composition. The primary focus is investigating the…Viacheslav Meshcherinov·Jan 13, 2025SaveLearn
Photodissociation of Cr(CO)4bpy: A non-adiabatic dynamics investigationCarbonyl complexes of d6 metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mechanism is challenging…Bartosz Ciborowski, Morgane Vacher·Jan 13, 2025SaveLearn
Decoding the Competing Effects of Dynamic Solvation Structures on Nuclear Magnetic Resonance Chemical Shifts of Battery Electrolytes via Machine LearningUnderstanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic…Qi You, Yan Sun, Feng Wang et al.·Jan 13, 2025SaveLearn
Critical Limitations in Quantum-Selected Configuration Interaction MethodsQuantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic…Peter Reinholdt, Karl Michael Ziems, Erik Rosendahl Kjellgren et al.·Jan 13, 2025SaveLearn
Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementationWe present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron…Manisha, Prashant Uday Manohar, Anna I Krylov·Jan 13, 2025SaveLearn
Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Mller-Plesset Perturbation TheoryWe present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our…Brendan M. Shumberger, Kirk C. Pearce, T. Daniel Crawford·Jan 11, 2025SaveLearn
Experimental Evidence of Quantum Drude Oscillator Behavior in Liquids Revealed with Probabilistic Iterative Boltzmann InversionThe first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial…Brennon L. Shanks, Harry W. Sullivan, Pavel Jungwirth et al.·Jan 11, 2025SaveLearn
Coupled-cluster pairing models for radicals with strong correlationsThe pairing hierarchy of perfect pairing (PP), perfect quadruples (PQ) and perfect hextuples (PH) are sparsified coupled cluster models that are exact in a pairing active space for 2, 4, and 6…Susi Lehtola, Martin Head-Gordon·Jan 11, 2025SaveLearn
Accuracy versus Predominance: Reassessing the validity of the quasi-steady-state approximationThe application of the standard quasi-steady-state approximation to the Michaelis--Menten reaction mechanism is a textbook example of biochemical model reduction, derived using singular perturbation…Kashvi Srivastava, Justin Eilertsen, Victoria Booth et al.·Jan 11, 2025SaveLearn
Quantification of Nuclear Coordinate Activation on Polaritonic Potential Energy SurfacesPolaritonic states, which arise from strong coupling between light and matter, show great promise in modifying chemical reactivity. However, reproducible enhancement of chemical reactions with…Shahzad Alam, Yicheng Liu, Russell J. Holmes et al.·Jan 10, 2025SaveLearn
Monolayer-Defined Flat Colloidal PbSe Quantum Dots in Extreme ConfinementColloidal two-dimensional lead chalcogenide nanocrystals represent an intriguing new class of materials that push the boundaries of quantum confinement by combining a crystal thickness down to the…Leon Biesterfeld, Huu Thoai Ngo, Ahmed Addad et al.·Jan 10, 2025SaveLearn
Efficient Transition State Searches by Freezing String Method with Graph Neural Network PotentialsTransition state (TS) searches are a critical bottleneck in computational studies of chemical reactivity, as accurately capturing complex phenomena like bond breaking and formation events requires…Jonah Marks, Joseph Gomes·Jan 10, 2025SaveLearn
Photokinetics of Photothermal ReactionsPhotothermal reactions, involving both photochemical and thermal reaction-steps, are the most abundant sequences in photochemistry. The derivation of their rate-laws is standardized, but the…Mounir Maafi·Jan 10, 2025SaveLearn
Features of stimulated luminescence of solid nitrogenRecent results on the study of spontaneous and stimulated luminescence of solid nitrogen in the near-infrared NIR range are presented. Irradiation was performed with an electron beam of subthreshold…M. A. Bludov, I. V. Khyzhniy, S. A. Uyutnov et al.·Jan 10, 2025SaveLearn
Modeling Concentration Profiles in Electrolytes by Solving 3-D Poisson-Nernst-Planck Equations via Finite Difference MethodThe Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion…Yitao He, Dan Zhao·Jan 10, 2025SaveLearn
Tomographic identification of all molecular orbitals in a wide binding energy rangeIn the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT…Anja Haags, Dominik Brandstetter, Xiaosheng Yang et al.·Jan 9, 2025SaveLearn
Path-ordered linked product approximation to the global electronic overlap matrixThe global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact…Yujuan Xie, Bing Gu·Jan 9, 2025SaveLearn
The effect of finite mass in cavity QED calculationsThe effect of finite nuclear mass is investigated in coupled light matter systems in cavity quantum electrodynamics (cavity QED) using the Pauli-Fierz Hamiltonian. Three different systems, the He…Ankita Nair, Vikas Bharti, Yetmgeta S. Aklilu et al.·Jan 8, 2025SaveLearn
Non-Markovianity increases transition path probabilityDefining low-dimensional reaction coordinates is crucial for analyzing the dynamics of complex systems and for comparison with experiments. The maximal value of the transition-path probability along…Florian N. Brünig, Benjamin A. Dalton, Jan O. Daldrop et al.·Jan 8, 2025SaveLearn
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add…Mark E. Casida, Abraham Ponra, Carolyne Bakasa et al.·Jan 8, 2025SaveLearn
A ten-year historical analysis of urban PM10 and exceedance filters along the Northern Wasatch Front, UT, USAThe Great Salt Lake (Utah, USA) is reducing in size, which raises several ecological concerns, including the effect of an increasing area of dry playa exposed by the retreating lake. This study…Callum E. Flowerday, Rebekah S. Stanley, John R. Lawson et al.·Jan 7, 2025SaveLearn