Molecular Dynamics with Conformationally Dependent, Distributed ChargesAccounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar…Eric D. Boittier, Mike Devereux, Markus Meuwly·Jun 30, 2022SaveLearn
Core-excited states of SF6 probed with soft X-ray femtosecond transient absorption of vibrational wavepacketsA vibrational wavepacket in SF6, created by impulsive stimulated Raman scattering with a few-cycle infrared pulse, is mapped onto five sulfur core-excited states using table-top soft X-ray…Lou Barreau, Andrew D. Ross, Victor Kimberg et al.·Jun 30, 2022SaveLearn
Computer Simulation of the Early Stages of Self-Assembly and Thermal Decomposition of ZIF-8We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework…Salvador R. G. Balestra, Rocio Semino·Jun 29, 2022SaveLearn
Graph Convolutional Neural Networks for (QM)ML/MM Molecular Dynamics SimulationsTo accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged…Albert Hofstetter, Lennard Böselt, Sereina Riniker·Jun 29, 2022SaveLearn
Efficient Photon Upconversion Enabled by Strong Coupling Between Organic Molecules and Quantum DotsHybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic…Kefu Wang, R. Peyton Cline, Joseph Schwan et al.·Jun 29, 2022SaveLearn
Spherical Channels for Modeling Atomic InteractionsModeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those…C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru et al.·Jun 29, 2022SaveLearn
Many-Body Contributions in Water Nano-ClustersMany-body interactions in water are known to be important but difficult to treat in atomistic models and often are included only as a correction. Polarizable models treat them explicitly, with…David Abella, Giancarlo Franzese, Javier Hernández-Rojas·Jun 28, 2022SaveLearn
Fewest-Switches Surface Hopping with Long Short-Term Memory NetworksThe mixed quantum-classical dynamical simulation is essential to study nonadiabatic phenomena in photophysics and photochemistry. In recent years, many machine learning models have been developed to…Diandong Tang, Luyang Jia, Lin Shen et al.·Jun 28, 2022SaveLearn
Electronic-structure properties from atom-centered predictions of the electron densityThe electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable…Andrea Grisafi, Alan M. Lewis, Mariana Rossi et al.·Jun 28, 2022SaveLearn
Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theoryIn this communication we draw attention on serious flaws that plague recently reported antioxidant properties of atorvastatin (ATV) in methanol. First and foremost, we emphasize that the O-H bond…Ioan Baldea·Jun 28, 2022SaveLearn
Treating geometric phase effects in nonadiabatic dynamicsWe present an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bottom-up construction…Alex Krotz, Roel Tempelaar·Jun 27, 2022SaveLearn
Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force FieldWe introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQEs). This study is…Nastasia Mauger, Thomas Plé, Louis Lagardère et al.·Jun 27, 2022SaveLearn
Non-Hermitian Hamiltonians for Linear and Nonlinear Optical Response: a Model for PlexcitonsIn polaritons, the properties of matter are modified by mixing the molecular transitions with light modes inside a cavity. Resultant hybrid light-matter states exhibit energy level shifts, are…Daniel Finkelstein-Shapiro, Pierre-Adrien Mante, Sinan Balci et al.·Jun 27, 2022SaveLearn
Constructing `full-frequency' spectra via moment constraints for coupled cluster Green's functionsWe propose an approach to build `full-frequency' quasiparticle spectra from conservation of a set of static expectation values. These expectation values define the moments of the spectral…Oliver J. Backhouse, George H. Booth·Jun 27, 2022SaveLearn
Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methodsThe accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital…Fabijan Pavošević, Sharon Hammes-Schiffer·Jun 27, 2022SaveLearn
Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamicsThe frequency-dependent impedance is a fundamental property of electrical components. We show that it can be determined from the equilibrium dynamical fluctuations of the electrode charge in…Giovanni Pireddu, Benjamin Rotenberg·Jun 27, 2022SaveLearn
Ab\ initio molecular dynamics of temporary anions using complex absorbing potentialsDissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are…Jerryman A. Gyamfi, Thomas -C. Jagau·Jun 25, 2022SaveLearn
A coupled phase field formulation for modelling fatigue cracking in lithium-ion battery electrode particlesElectrode particle cracking is one of the main phenomena driving battery capacity degradation. Recent phase field fracture studies have investigated particle cracking behaviour. However, only the…W. Ai, B. Wu, E. Martínez-Pañeda·Jun 25, 2022SaveLearn
State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peakThe infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and quantum effects of…Henrik R. Larsson, Markus Schröder, Richard Beckmann et al.·Jun 24, 2022SaveLearn
A Machine Learning Approach for Rate Constants III: Application to the Cl(2P) + CH4 → CH3 + HCl ReactionThe temperature dependence of the thermal rate constant for the reaction Cl(2P) + CH4 → CH3 + HCl is calculated using a Gaussian Process machine learning (ML) approach to train…Paul L. Houston, Apurba Nandi, Joel M. Bowman·Jun 24, 2022SaveLearn
ExoMol photodissociation cross sections I: HCl and HFPhoton initiated chemistry, i.e. the interaction of light with chemical species, is a key factor in the evolution of the atmosphere of exoplanets. For planets orbiting stars in UV-rich…Marco Pezzella, Jonathan Tennyson, Sergei N. Yurchenko·Jun 24, 2022SaveLearn
Hydrated anions: From clusters to bulk solution with quasi-chemical theoryThe interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost ab initio theory for evaluation of hydration free…Diego T. Gomez, Lawrence R. Pratt, Dilipkumar N. Asthagiri et al.·Jun 24, 2022SaveLearn
Meridional composite pulses for low-field magnetic resonanceWe discuss procedures for error-tolerant spin control in environments that permit transient, large-angle reorientation of magnetic bias field. Short sequences of pulsed, non-resonant magnetic field…Sven Bodenstedt, Morgan W. Mitchell, Michael C. D. Tayler·Jun 24, 2022SaveLearn
Variational versus perturbative relativistic energies for small and light atomic and molecular systemsVariational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is…Dávid Ferenc, Péter Jeszenszki, Edit Mátyus·Jun 23, 2022SaveLearn
Expanding swirl combustor operability on methane-ammonia-air mixtures using a distributed fuel injection technique and inlet air preheatingThe necessity to reduce greenhouse gas emissions has prompted the search for carbon-free fuel alternatives. One such carbon-free fuel source that can be used for power generation in a gas…V. Viswamithra, M. Gurunadhan, S. Menon·Jun 23, 2022SaveLearn