Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system-bath couplingThe accuracy of approximate methods for calculating linear optical spectra depends on many variables. In this study, we fix most of these parameters to typical values found in photosynthetic…J. A. Nöthling, Tomáš Mančal, T. P. J. Krüger·Jun 23, 2022SaveLearn
Can the Hartree-Fock kinetic energy exceed the exact kinetic energy?The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most…Steven Crisostomo, Mel Levy, Kieron Burke·Jun 22, 2022SaveLearn
Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504…Daniel Muñoz-Santiburcio·Jun 22, 2022SaveLearn
Quantum and Quasi-classical Dynamics of the C(3P) + O2(3Σg-) → CO(1Σ+)+ O(1D) Reaction on Its Electronic Ground StateThe dynamics of the C(3P) + O2(3Σg-) → CO(1Σ+)+ O(1D) reaction on its electronic ground state is investigated by using time-dependent wave packet…Sugata Goswami, Juan Carlos San Vicente Veliz, Meenu Upadhyay et al.·Jun 22, 2022SaveLearn
The chromium dimer: closing a chapter of quantum chemistryThe complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive. Here, we…Henrik R. Larsson, Huanchen Zhai, C. J. Umrigar et al.·Jun 21, 2022SaveLearn
Magnetic Forces in Paramagnetic FluidsAn overview of the effect of a magnetic field gradient on fluids with linear magnetic susceptibilities is given. It is shown that two commonly encountered expressions, the magnetic field gradient…T. A. Butcher, J. M. D. Coey·Jun 21, 2022SaveLearn
A single liquid chromatography procedure to concentrate, separate and collect size-selected polyynes produced by pulsed laser ablation in waterPolyynes are linear carbon chains characterized by alternated single and triple bonds and terminated by hydrogen or other terminal substituents. They can be synthesized by pulsed laser ablation in…Sonia Peggiani, Anna Facibeni, Pietro Marabotti et al.·Jun 21, 2022SaveLearn
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning PotentialsRecently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models.…Wenfei Li, Qi Ou, Yixiao Chen et al.·Jun 21, 2022SaveLearn
Hydration Dynamics and IR Spectroscopy of 4-FluorophenolHalogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infrared spectroscopy…Seyedeh Maryam Salehi, Silvan Käser, Kai Töpfer et al.·Jun 21, 2022SaveLearn
Capabilities and Limits of the Unitary Coupled-cluster Approach with Generalized Two-body Cluster OperatorsUnitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we investigate some…Andreas Köhn, Jeppe Olsen·Jun 20, 2022SaveLearn
Optimization stability in excited state-specific variational Monte CarloWe investigate the issue of optimization stability in variance-based state-specific variational Monte Carlo, discussing the roles of the objective function, the complexity of wave function ansatz,…Leon Otis, Eric Neuscamman·Jun 17, 2022SaveLearn
On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic SpectraTwo difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both…Rami Gherib, Scott N. Genin, Ilya G. Ryabinkin·Jun 17, 2022SaveLearn
Vibrational Levels of a Generalized Morse PotentialA Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP's erroneous behavior in the…Saad Qadeer, Garrett D. Santis, Panos Stinis et al.·Jun 17, 2022SaveLearn
Chemical reactivity under collective vibrational strong couplingRecent experiments of chemical reactions in optical cavities have shown great promise to alter and steer chemical reactions but still remain poorly understood theoretically. In particular the origin…Derek S. Wang, Johannes Flick, Susanne F. Yelin·Jun 17, 2022SaveLearn
The Kinetic Energy of PAH Dication and Trication Dissociation Determined by Recoil-Frame Covariance Map ImagingWe investigated the dissociation of dications and trications of three polycyclic aromatic hydrocarbons (PAHs), fluorene, phenanthrene, and pyrene. PAHs are a family of molecules ubiquitous in space…Jason W. L. Lee, Denis S. Tikhonov, Felix Allum et al.·Jun 17, 2022SaveLearn
Neural Network Interaction Potentials for para-Hydrogen with Flexible MoleculesThe study of molecular impurities in para-hydrogen (pH2) clusters is key to push forward our understanding of intra- and intermolecular interactions including their impact on the superfluid…Laura Durán Caballero, Christoph Schran, Fabien Brieuc et al.·Jun 16, 2022SaveLearn
High-resolution spectroscopy of buffer-gas-cooled phthalocyanineFor over five decades, studies in the field of chemical physics and physical chemistry have primarily aimed to understand the quantum properties of molecules. However, high-resolution rovibronic…Yuki Miyamoto, Reo Tobaru, Yuiki Takahashi et al.·Jun 16, 2022SaveLearn
Stochastic Multi Configuration Time-Dependent Hartree for Dissipative Quantum Dynamics with Strong Intramolecular CouplingIn this article, we explore the dissipation dynamics of a strongly coupled multidimensional system in contact with a Markovian bath following a system-bath approach. We use in this endeavour the…Souvik Mandal, Fabien Gatti, Oussama Bindech et al.·Jun 16, 2022SaveLearn
Hybrid aqueous/ionic liquid electrolyte for high cycle stability and low temperature adaptability lithium-ion batteryAqueous rechargeable batteries are promising energy storage devices for the high safety, environmental friendliness, and easy assembly. However, their cycle stability and low temperature performance…Yuewang Yang, Sijing Liu, Zhaowen Bai et al.·Jun 16, 2022SaveLearn
Development of Nonlocal Kinetic-Energy Density Functional for the Hybrid QM/MM InteractionDevelopment of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed…Hideaki Takahashi·Jun 16, 2022SaveLearn
On the Fountain Effect in Superfluid HeliumThe origin of the fountain pressure that arises from a small temperature difference in superfluid helium is analyzed. The osmotic pressure explanation due to Tisza (1938), based on the different…Phil Attard·Jun 16, 2022SaveLearn
A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processingKnowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity…Benedikt Winter, Clemens Winter, Johannes Schilling et al.·Jun 15, 2022SaveLearn
Pulse overlap ambiguities in multiple quantum coherence spectroscopyCoherent two-dimensional electronic spectroscopy probes ultrafast dynamics using femtosecond pulses. In case the timescale of the studied dynamics become comparable to the pulse duration, pulse…Ulrich Bangert, Lukas Bruder, Frank Stienkemeier·Jun 14, 2022SaveLearn
Ion Transport in an Electrochemical Cell: A Theoretical Framework to Couple Dynamics of Double Layers and Redox Reactions for Multicomponent Electrolyte SolutionsElectrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical…Nathan Jarvey, Filipe Henrique, Ankur Gupta·Jun 14, 2022SaveLearn
Unification of Perdew-Zunger Self-Interaction Correction, DFT+U, and Rung 3.5 Density FunctionalsWe unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection…Benjamin G. Janesko·Jun 14, 2022SaveLearn