Automated Exploration of Reaction Network and Mechanism via Meta-dynamics NanoreactorWe developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynamics was employed to…Yutai Zhang, Chao Xu, Zhenggang Lan·Jun 25, 2023SaveLearn
Extremely long C-C bonds predicted beyond 2.0 AA number of conjugated molecules are designed with extremely long single C-C bonds beyond 2.0 A. Some of the investigated molecules are based on analogs to the recently discovered molecule by…Eero J. J. Korpela, Jhonatas Carvalho, Hans Lischka et al.·Jun 24, 2023SaveLearn
Limits of stability for compounds of pentavalent praseodymiumEleven possible candidates for compounds of pentavalent praseodymium were investigated with relativistic density functional theory using the B3LYP functional with ZORA scalar relativistic correction…Piotr G. Szkudlarek, Paweł Szarek, Wojciech Grochala·Jun 24, 2023SaveLearn
Molecular Insights into Chemical Reactions at Aqueous Aerosol InterfacesAtmospheric aerosols facilitate reactions between ambient gases and dissolved species. Here, we review our efforts to interrogate the uptake of these gases and the mechanisms of their reactions both…David T. Limmer, Andreas W. Götz, Timothy H. Bertram et al.·Jun 23, 2023SaveLearn
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of MagnetizabilitiesIn a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation…Caspar J. Schattenberg, Artur Wodyński, Hugo Åström et al.·Jun 23, 2023SaveLearn
Correlating activity and defects in (photo)electrocatalysts using in-situ transient optical microscopy(Photo)electrocatalysts capture sunlight and use it to drive chemical reactions such as water splitting to produce H2. A major factor limiting photocatalyst development is their large heterogeneity…Camilo A. Mesa, Michael Sachs, Ernest Pastor et al.·Jun 23, 2023SaveLearn
The limit of macroscopic homogeneous ice nucleation at the nanoscaleNucleation in small volumes of water has garnered renewed interest due to the relevance of pore condensation and freezing under conditions of low partial pressures of water, such as in the upper…John A. Hayton, Michael B. Davies, Thomas F. Whale et al.·Jun 22, 2023SaveLearn
On the nature of the two-positron bond: Evidence for a novel bond typeThe nature of the newly proposed two-positron bond in (PsH)2, which is composed of two protons, four electrons and two positrons, is considered in this contribution. The study is done at the…Mohammad Goli, Dario Bressanini, Shant Shahbazian·Jun 22, 2023SaveLearn
Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property PredictionWe present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach,…Eduardo Soares, Emilio Vital Brazil, Karen Fiorela Aquino Gutierrez et al.·Jun 22, 2023SaveLearn
Efficient Hartree-Fock Exchange Algorithm with Coulomb Range Separation and Long-Range Density FittingSeparating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be…Qiming Sun·Jun 22, 2023SaveLearn
A fast, dense Chebyshev solver for electronic structure on GPUsMatrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes ( 5000), performance of…Joshua Finkelstein, Christian F. A. Negre, Jean-Luc Fattebert·Jun 22, 2023SaveLearn
Optical frequency comb Fourier transform spectroscopy of formaldehyde in the 1250 to 1390 cm-1 range: experimental line list and improved MARVEL analysisWe use optical frequency comb Fourier transform spectroscopy to record high-resolution, low-pressure, room-temperature spectra of formaldehyde (H212C16O) in the range of 1250 to 1390…Matthias Germann, Adrian Hjältén, Jonathan Tennyson et al.·Jun 21, 2023SaveLearn
Unveiling the impact of crosslinking redox-active polymers on their electrochemical behavior by 3D imaging and statistical microstructure analysisPolymer-based batteries offer potentially higher power densities and a smaller ecological footprint compared to state-of-the-art lithium-ion batteries comprising inorganic active materials. However,…Marten Ademmer, Po-Hua Su, Lukas Dodell et al.·Jun 21, 2023SaveLearn
Nucleation of Supercooled Liquid Aluminum: an First-Principles Molecular Dynamics Study Based on Orbital-Free Density Functional TheoryNucleation is very common physical phenomena that occur at the microscopic scale. However, due to the presence of nucleation barriers, the time scale of nucleation is usually much longer than that of…Zihao Bai·Jun 20, 2023SaveLearn
Uncertainty Estimation for Molecules: Desiderata and MethodsGraph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to…Tom Wollschläger, Nicholas Gao, Bertrand Charpentier et al.·Jun 20, 2023SaveLearn
Basis-set-error-free RPA correlation energies for atoms based on the Sternheimer equationThe finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the resolution-of-identity…Hao Peng, Sixian Yang, Hong Jiang et al.·Jun 20, 2023SaveLearn
Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water TrimerThe donor-acceptor exchange (DAE) is a significant hydrogen bond network rearrangement (HBNR) mechanism because it can lead to the change of hydrogen bond direction. In this work, we report a new DAE…Xinrui Yang, Rui Liu, Ruiqi Xu et al.·Jun 20, 2023SaveLearn
Stability of nucleic acid bases in concentrated sulfuric acid: Implications for the habitability of Venus' cloudsWhat constitutes a habitable planet is a frontier to be explored and requires pushing the boundaries of our terracentric viewpoint for what we deem to be a habitable environment. Despite Venus' 700 K…Sara Seager, Janusz J. Petkowski, Maxwell D. Seager et al.·Jun 19, 2023SaveLearn
Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factorIn this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis…Abdallah Ammar, Anthony Scemama, Emmanuel Giner·Jun 19, 2023SaveLearn
Mxenes for CO2 reduction and catalytically improved liquid hydrogen storage vie reverse water gas shift reactionThe catalytic reduction of CO2/CO is an appealing approach for reducing greenhouse gas concentrations while also producing renewable energy. We used two-dimensional transitional metal…Tewodros Eyob Ada, Kenate Nemera Nigussa, Cecil N. M. Ouma·Jun 18, 2023SaveLearn
Mid-infrared trace detection with parts-per-quadrillion quantitation accuracy: Expanding frontiers of radiocarbon sensingDetection sensitivity is one of the most important attributes to consider during selection of spectroscopic techniques. However, high sensitivity alone is insufficient for spectroscopic measurements…Jun Jiang, A. Daniel McCartt·Jun 17, 2023SaveLearn
Collective Energy Transfer to a Spectator Atom via Multi-Center Intermolecular Coulombic DecayMolecular mechanisms that enable collective and upconverted energy transfer from multiple photoacceptors to a non-absorbing spectator reaction center are highly desirable for efficient light-energy…Saroj Barik, Pratikkumar Thakkar, Siddhartha S. Payra et al.·Jun 17, 2023SaveLearn
Electron transfer at molecule-metal interfaces under Floquet engineering: Rate constant and Floquet Marcus theoryElectron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as well as…Yu Wang, Wenjie Dou·Jun 17, 2023SaveLearn
Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectoriesWe simulate the nonadiabatic dynamics of photo-induced isomerization and dissociation in ethylene using ab initio classical trajectories in an extended phase space of nuclear and electronic…Ken Miyazaki, Nandini Ananth·Jun 16, 2023SaveLearn
Large Vibrationally Induced Parity Violation Effects in CHDBrI+ - A Promising Candidate for Future ExperimentsThe isotopically chiral molecular ion CHDBrI+ is identified as an exceptionally promising candidate for the detection of parity violation in vibrational transitions. The largest predicted…Eduardus, Yuval Shagam, Arie Landau et al.·Jun 16, 2023SaveLearn