Gaussians for Electronic and Rovibrational Quantum DynamicsThe assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear…Aleksander P. Woźniak, Ludwik Adamowicz, Thomas Bondo Pedersen et al.·Jan 22, 2024SaveLearn
Collisional alignment and molecular rotation control chemi-ionization of individual conformersThe relationship between the shape of a molecule and its chemical reactivity is a central tenet in chemistry. However, the influence of the molecular geometry on reactivity can be subtle and result…L. Ploenes, P. Straňák, A. Mishra et al.·Jan 22, 2024SaveLearn
Melting points of water models: Current situationBy using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and TIP4P-D. We…Samuel Blazquez, Carlos Vega·Jan 22, 2024SaveLearn
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: extension to the ions F-, Br-, I-, Rb+, Cs+In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb + and Cs + and the anions F-, Br- and I-. These ions were the remaining alkaline and…Samuel Blazquez, Maria M. Conde, Jose L. F. Abascal et al.·Jan 22, 2024SaveLearn
Quantum-Inspired Machine Learning for Molecular DockingMolecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules…Runqiu Shu, Bowen Liu, Zhaoping Xiong et al.·Jan 22, 2024SaveLearn
Analysis of concentration polarization in reverse osmosis and nanofiltration: zero-, one-, and two-dimensional modelsReverse osmosis and nanofiltration are membrane-based methods that remove solutes from solvent, for instance they remove salts from water (desalination). In these methods, an applied pressure is the…P. M. Biesheuvel, S. Porada, B. Blankert et al.·Jan 21, 2024SaveLearn
Relativistic fully self-consistent GW for molecules: Total energies and ionization potentialsThe fully self-consistent GW (scGW) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the…Vibin Abraham, Gaurav Harsha, Dominika Zgid·Jan 20, 2024SaveLearn
Multireference Perturbation Theories Based on the Dyall HamiltonianThe concept of Dyall zeroth-order Hamiltonian [Dyall, K. G. J. Chem. Phys., 102, 4909-4918 (1995)] has been instrumental in the development of intruder- and parameter-free multireference perturbation…Alexander Yu. Sokolov·Jan 20, 2024SaveLearn
Collective rovibronic dynamics of a diatomic gas coupled by cavityWe consider an ensemble of homonuclear diatomic molecules coupled to the two polarization directions of a Fabry-P\'erot cavity via fully quantum simulations. Accompanied by analytical results, we…Niclas Krupp, Oriol Vendrell·Jan 19, 2024SaveLearn
Signatures of s-wave scattering in bound electronic statesWe compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-electron properties of several anions at bond lengths close to where these states become unbound. In the potential energy…Robin E. Moorby, Valentina Parravicini, Maristella Alessio et al.·Jan 19, 2024SaveLearn
Non-toxic fabrication of fluorescent carbon nanoparticles from medicinal plants/sources with their antioxidant assayThis research work showcases a non-toxic approach to synthesize carbon nanoparticles (CNPs) from various medicinal plants namely Syzygium cumini, Holy basil, Azadirachta indica A, Psidium guajava,…Parul Singh, Aniruddha Dan, Padma Priya Kannan et al.·Jan 19, 2024SaveLearn
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation CalculationsWe present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV-) and the…Jiachen Li, Yu Jin, Jincheng Yu et al.·Jan 19, 2024SaveLearn
Precision Franck-Condon spectroscopy from highly-excited vibrational statesAs per the Franck-Condon principle, absorption spectroscopy reveals changes in nuclear geometry in molecules or solids upon electronic excitation. It is often assumed these changes cannot be resolved…Sindhana Pannir-Sivajothi, Joel Yuen-Zhou·Jan 18, 2024SaveLearn
Stability of C59 Knockout Fragments from Femtoseconds to InfinityWe have studied the stability of C59 anions as a function of time, from their formation on femtosecond timescales to their stabilization on second timescales and beyond, using a combination of…Michael Gatchell, Naemi Florin, Suvasthika Indrajith et al.·Jan 18, 2024SaveLearn
Bromine and Iodine in Atmospheric Mercury OxidationWe investigate the atmospheric oxidation of mercury Hg(0) by halogens, initiated by Br and I to yield Hg(I), and continued by I, Br, BrO, ClO, IO, NO2 and HO2 to yield Hg(II) or Hg(0), using…Svend L. Bager, Luna Zamok, Stephan P. A. Sauer et al.·Jan 18, 2024SaveLearn
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding MethodRecent experimental findings reveal non-conventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed Non-Aromatic Fluorescence (NAF).…Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee et al.·Jan 18, 2024SaveLearn
No Headache for PIPs: A PIP Potential for Aspirin Outperforms Other Machine-Learned PotentialsAssessments of machine-learned (ML) potentials are an important aspect of the rapid development of this field. We recently reported an assessment of the linear-regression permutationally invariant…Paul L. Houston, Chen Qu, Qi Yu et al.·Jan 17, 2024SaveLearn
From Local Atomic Environments to Molecular Information EntropyThe similarity of local atomic environments is an important concept in many machine-learning techniques which find applications in computational chemistry and material science. Here, we present and…Alexander Croy·Jan 17, 2024SaveLearn
Challenges in Measuring Transport Parameters of Carbonate-based ElectrolytesNumerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of…Lukas Lehnert, Maryam Nojabaee, Arnulf Latz et al.·Jan 17, 2024SaveLearn
Improving physico-chemical properties and antifouling of nanofiltration membranes using coating DLC nanostructuresIn this study for the first time, polymeric nanofiltration membranes based on polyethersulfone (PES) polymer were surface-modified by using a diamond-like carbon (DLC) nanostructure coating layer.…Zeynab Kiamehr, Mojtaba Shafiee, Babak Shokri·Jan 17, 2024SaveLearn
Structural Reinforcement in Mechanically Interlocked Two-Dimensional Polymers by Suppressing Interlayer SlidingPreserving the superior mechanical properties of monolayer two-dimensional (2D) materials when transitioning to bilayer and layer-stacked structures poses a great challenge, primarily arising from…Ye Yang, André Knapp, David Bodesheim et al.·Jan 17, 2024SaveLearn
Evaluating aliphatic CF, CF2 and CF3 groups as vibrational Stark effect reportersGiven the extensive use of fluorination in molecular design, it is imperative to understand the solvation properties of fluorinated compounds and the impact of the C-F bond on electrostatic…Ruben Cruz, Kenichi Ataka, Joachim Heberle et al.·Jan 16, 2024SaveLearn
THz to far-infrared spectra of the known crystal polymorphs of PhenylalanineThere is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investigate the structure,…Thomas A. Niehaus, Emilien Prost, Vincent Loriot et al.·Jan 16, 2024SaveLearn
Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with Tensor Network MethodPhoto-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential in improving the…Sisi Liu, Jiawei Peng, Peng Bao et al.·Jan 16, 2024SaveLearn
The diabatic valence-hole conceptA global diabatization scheme, based on the ``valence-hole'' concept, has been previously applied to model webs of avoided-crosssings that exist in four electronic-state symmetry manifolds of C2…Jun Jiang·Jan 16, 2024SaveLearn