Predicting CO2 Absorption in Ionic Liquids with Molecular Descriptors and Explainable Graph Neural NetworksIonic Liquids (ILs) provide a promising solution for CO2 capture and storage to mitigate global warming. However, identifying and designing the high-capacity IL from the giant chemical space…Yue Jian, Yuyang Wang, Amir Barati Farimani·Sep 29, 2022SaveLearn
Accurate global machine learning force fields for molecules with hundreds of atomsGlobal machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable…Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke et al.·Sep 29, 2022SaveLearn
Imaging concentration fields in microfluidic fuel cells as a mass transfer characterization platformMicrofluidic fuel cells (MFCs) are microfluidic electrochemical conversion devices that are used to power small pieces of electrical equipment. Their performance relies on the improvement of the mass…Marine Garcia, Alain Sommier, Dominique Michau et al.·Sep 29, 2022SaveLearn
Energetic Electron Irradiations of Amorphous and Crystalline Sulphur-Bearing Astrochemical IcesLaboratory experiments have confirmed that the radiolytic decay rate of astrochemical ice analogues is dependent upon the solid phase of the target ice, with some crystalline molecular ices being…Duncan V. Mifsud, Péter Herczku, Richárd Rácz et al.·Sep 29, 2022SaveLearn
(3-Aminopropyl)trimethoxysilane Surface Passivation Improves Perovskite Solar Cell Performance by Reducing Surface Recombination VelocityWe demonstrate reduced surface recombination velocity (SRV) and enhanced power-conversion efficiency (PCE) in mixed-cation mixed-halide perovskite solar cells by using (3-aminopropyl)trimethoxysilane…Yangwei Shi, Esteban Rojas-Gatjens, Jian Wang et al.·Sep 29, 2022SaveLearn
Stochastic approximation to MBAR and TRAM: batch-wise free energy estimationThe dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols have been…Maaike M. Galama, Hao Wu, Andreas Krämer et al.·Sep 29, 2022SaveLearn
Electronic Structure Calculation with the Exact Pseudopotential and Interpolating Wavelet BasisElectronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials…Tommi Höynälänmaa, Tapio Rantala·Sep 28, 2022SaveLearn
Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculationsWe theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS)…Gero Friesecke, Gergely Barcza, Örs Legeza·Sep 28, 2022SaveLearn
Rehybridization dynamics into the pericyclic minimum of an electrcyclic reaction imaged in real-timeElectrocyclic reactions are characterized by the concerted formation and cleavage of both σ and π bonds through a cyclic structure. This structure is known as a pericyclic transition state…Yusong Liu, David M. Sanchez, Matthew R. Ware et al.·Sep 27, 2022SaveLearn
Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron Withdrawing GroupsIntersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-acetylacetone with…Eric A. Haugen, Diptarka Hait, Valeriu Scutelnic et al.·Sep 27, 2022SaveLearn
Leak-out Spectroscopy, a universal method of action spectroscopy in cold ion trapsA novel method of spectroscopy in ion traps termed leak-out spectroscopy (LOS) is presented. Here, mass selected, cold ions are excited by an infrared laser. In a subsequent collision with a neutral…Philipp C. Schmid, Oskar Asvany, Thomas Salomon et al.·Sep 27, 2022SaveLearn
Excited-State Response Theory Within the Context of the Coupled-Cluster FormalismTime-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed…Martín A. Mosquera·Sep 27, 2022SaveLearn
Hydrogen dynamics on defective monolayer grapheneThe hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding…Carlos P. Herrero, Jose A. Verges, Rafael Ramirez·Sep 27, 2022SaveLearn
Compact and complete description of non-Markovian dynamicsGeneralized master equations provide a theoretically rigorous framework to capture the dynamics of processes ranging from energy harvesting in plants and photovoltaic devices, to qubit decoherence in…Thomas Sayer, Andrés Montoya-Castillo·Sep 26, 2022SaveLearn
Graphic characterization and clustering configuration descriptors of determinant space for moleculesQuantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only…Lei Sun, Zixi Zhang, Tonghuan Jiang et al.·Sep 26, 2022SaveLearn
A Quantitative Model of Charge Injection by Ruthenium Chromophores Connecting Femtosecond to Continuous Irradiance ConditionsA kinetic framework for the ultrafast photophysics of tris(2,2-bipyridine)ruthenium(II) phosphonated and methyl-phosphonated derivatives is used as a basis for modeling charge injection by ruthenium…Thomas P. Cheshire, Jéa Shetler-Boodry, Erin A. Kober et al.·Sep 24, 2022SaveLearn
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximationThe primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple…Justin J. Talbot, Martin Head-Gordon, Stephen J. Cotton·Sep 23, 2022SaveLearn
Polariton-Assisted Resonance Energy Transfer Beyond Resonant Dipole-Dipole Interaction: A Transition Current Density ApproachUsing electric dipoles to describe light-matter interactions between two entities is a conventional approximation in physics, chemistry, and material sciences. However, the lack of material…Ming-Wei Lee, Liang-Yan Hsu·Sep 23, 2022SaveLearn
Neural Network Potentials for Chemistry: Concepts, Applications and ProspectsArtificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy…Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly et al.·Sep 23, 2022SaveLearn
A variational model for the hyperfine resolved spectrum of VO in its ground electronic stateA variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO X\,4Σ- electronic ground state. To give the…Qianwei Qu, Sergei N. Yurchenko, Jonathan Tennyson·Sep 23, 2022SaveLearn
Temperature dependence in fast-atom diffraction at surfacesGrazing incidence fast atom diffraction at crystal surfaces (GIFAD or FAD) has demonstrated coherent diffraction both at effective energies close to one eV (λ≈ 14 pm for He) and at…Peng Pan, Maxime Debiossac, Philippe Roncin·Sep 23, 2022SaveLearn
A Laboratory Frame Density Matrix for Ultrafast Quantum Molecular DynamicsIn most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here…Margaret Gregory, Simon Neville, Michael Schuurman et al.·Sep 23, 2022SaveLearn
Structure Optimization with Stochastic Density Functional TheoryLinear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the…Ming Chen, Roi Baer, Eran Rabani·Sep 23, 2022SaveLearn
Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithmIn the nonrelativistic Schrödinger equation, the total spin S and spin projection M are good quantum numbers. In contrast, spin symmetry is lost in the presence of spin-dependent interactions…Zhendong Li·Sep 23, 2022SaveLearn
Eliminating artificial boundary conditions in time-dependent density functional theory using Fourier contour deformationWe present an efficient method for propagating the time-dependent Kohn-Sham equations in free space, based on the recently introduced Fourier contour deformation (FCD) approach. For potentials which…Jason Kaye, Alex Barnett, Leslie Greengard et al.·Sep 22, 2022SaveLearn