On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT StudyThiolate containing mercury(II) complexes of the general formula [Hg(SR)n]2-n have been of great interest since the toxicity of mercury was recognized. 199Hg nuclear magnetic resonance…Haide Wu, Lars Hemmingsen, Stephan P. A. Sauer·Dec 20, 2023SaveLearn
Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinalModern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular…Simon Ghysbrecht, Luca Donati, Bettina G. Keller·Dec 20, 2023SaveLearn
A comprehensive study of the effect of thermally induced surface terminations on nanodiamonds electrical propertiesNanodiamonds (NDs) gained increasing attention in multiple research areas due to the possibility of tuning their physical and chemical features by functionalizing their surface. This has a crucial…Sofia Sturari, Veronica Varzi, Pietro Aprà et al.·Dec 19, 2023SaveLearn
Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal Perturbation Theory, Nonadiabatic Corrections and Translational Degrees of FreedomThis article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the…Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik·Dec 19, 2023SaveLearn
Rationale for the Extrapolation Procedure in Selected Configuration InteractionSelected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in…Hugh G. A. Burton, Pierre-François Loos·Dec 19, 2023SaveLearn
Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surfaceTemperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K…Joaquin Espinosa-Garcia, Somnath Bhowmick·Dec 19, 2023SaveLearn
Calculation of electron-impact and photo-ionization cross sections of methane using analytical Gaussian integralsThe ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a…Abdallah Ammar, Arnaud Leclerc, Lorenzo Ugo Ancarani·Dec 18, 2023SaveLearn
Time-Dependent Density Functional Theory with the Orthogonal Projector Augmented Wave MethodThe projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials…Minh Nguyen, Tim Duong, Daniel Neuhauser·Dec 18, 2023SaveLearn
Flash Melting Amorphous IceWater can be vitrified if it is cooled at rates exceeding 3*105 K/s. This makes it possible to outrun crystallization in so-called no man's land, a range of deeply supercooled temperatures where…Nathan J. Mowry, Constantin R. Krüger, Gabriele Bongiovanni et al.·Dec 18, 2023SaveLearn
Spin control with triplet and doublet excitons in organic semiconductorsSpin triplet exciton formation sets limits on technologies using organic semiconductors that are confined to singlet-triplet photophysics. In contrast, excitations in the spin doublet manifold in…Qinying Gu, Sebastian Gorgon, Alexander S. Romanov et al.·Dec 17, 2023SaveLearn
Thermal Isomerization Rates in Retinal Analogues using Ab-Initio Molecular DynamicsFor a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used…Simon Ghysbrecht, Bettina G. Keller·Dec 16, 2023SaveLearn
Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe+3(aq)The structure of the solvation shell of aqueous Fe+3 ion has been a subject of controversy due to discrepancies between experiments and different levels of theory. We address this issue by…Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson et al.·Dec 16, 2023SaveLearn
Effect of the presence of pinned particles on the structural parameters of a liquid and correlation between structure and dynamics at the local levelPinning particles at the equilibrium configuration of the liquid is expected not to affect the structure and any property that depends on the structure while slowing down the dynamics. This leads to…Palak Patel, Sarika Maitra Bhattacharyya·Dec 16, 2023SaveLearn
Accurate and gate-efficient quantum ans\"atze for electronic states without adaptive optimisationThe ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of…Hugh G. A. Burton·Dec 15, 2023SaveLearn
Hydrogen Atom Scattering at the Al2O3(0001) Surface: A Combined Experimental and Theoretical StudyInvestigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to…Martin Liebetrau, Yvonne Dorenkamp, Oliver Bünermann et al.·Dec 15, 2023SaveLearn
Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinitiesThe GW approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a…Daniel Mejia-Rodriguez·Dec 15, 2023SaveLearn
W4: leveraging coupled cluster for accurate computational thermochemistry approachesHigh-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated ab initio thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enable sub-kJ/mol…Emmanouil Semidalas, Amir Karton, Jan M. L. Martin·Dec 14, 2023SaveLearn
ExROPPP: Fast, Accurate and Spin-Pure Calculation of the Electronically Excited States of Organic Hydrocarbon RadicalsRecent years have seen an explosion of interest in organic radicals due to their promise for highly efficient organic light-emitting diodes (OLEDs) and molecular qubits. However, accurately and…James D. Green, Timothy J. H. Hele·Dec 14, 2023SaveLearn
Holistic chemical evaluation reveals pitfalls in reaction prediction modelsThe prediction of chemical reactions has gained significant interest within the machine learning community in recent years, owing to its complexity and crucial applications in chemistry. However,…Victor Sabanza Gil, Andres M. Bran, Malte Franke et al.·Dec 14, 2023SaveLearn
Richardson-Gaudin StatesThis chapter gives an overview of Richardson-Gaudin states which represent weakly correlated pairs of electrons. They are parametrized by sets of numbers obtained from non-linear equations. The best…Paul Andrew Johnson·Dec 14, 2023SaveLearn
Possible bi-stable structures of pyrene-butanoic-acid-linked protein molecules adsorbed on graphene: Theoretical studyWe theoretically analyze possible multiple conformations of protein molecules immobilized by 1-pyrenebutanoic-acid-succinimidyl-ester (PASE) linkers on graphene. The activation barrier between two…Yasuhiro Oishi, Motoharu Kitatani, Koichi Kusakabe·Dec 14, 2023SaveLearn
Physics-Guided Continual Learning for Predicting Emerging Aqueous Organic Redox Flow Battery Material PerformanceAqueous organic redox flow batteries (AORFBs) have gained popularity in renewable energy storage due to their low cost, environmental friendliness and scalability. The rapid discovery of aqueous…Yucheng Fu, Amanda Howard, Chao Zeng et al.·Dec 13, 2023SaveLearn
3DReact: Geometric deep learning for chemical reactionsGeometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions…Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne et al.·Dec 13, 2023SaveLearn
Quantum Mechanical Treatment of Stimulated Raman Cross SectionsStimulated Raman scattering (SRS) has played an increasingly pivotal role in chemistry and photonics. Recently, understanding of light-molecule interaction during SRS was brought to a new…Wei Min, Xin Gao·Dec 12, 2023SaveLearn
Relaxation enhancement by microwave irradiation may limit dynamic nuclear polarizationDynamic nuclear polarization enables the hyperpolarization of nuclear spins beyond the thermal-equilibrium Boltzmann distribution. However, it is often unclear why the experimentally measured…Gevin von Witte, Aaron Himmler, Sebastian Kozerke et al.·Dec 12, 2023SaveLearn