Automatic solid form classification in pharmaceutical drug developmentIn materials and pharmaceutical development, rapidly and accurately determining the similarity between X-ray powder diffraction (XRPD) measurements is crucial for efficient solid form screening and…Julius Lange, Leonid Komissarov, Rene Lang et al.·Nov 5, 2024SaveLearn
Bottom-up approach to scalable growth of molecules capable of optical cyclingGas-phase molecules capable of repeatable, narrow-band spontaneous photon scattering are prized for direct laser cooling and quantum state detection. Recently, large molecules incorporating phenyl…Guanming Lao, Taras Khvorost, Antonio Macias, et al.·Nov 5, 2024SaveLearn
Transcorrelated Methods Applied to Second Row ElementsWe explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration…Maria-Andreea Filip, Pablo López Ríos, J. Philip Haupt et al.·Nov 5, 2024SaveLearn
Symmetry breaking fluctuations split the porphyrin Q bandsPorphyrins offer a malleable and cost-efficient platform to sculpt bioinspired technologies with tunable charge transfer, energy conversion, and photocatalytic properties. Yet, despite decades of…Zachary R. Wiethorn, Kye E. Hunter, Andrés Montoya-Castillo et al.·Nov 5, 2024SaveLearn
Enhancing Density Functional Theory for Static Correlation in Large MoleculesA critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and…Daniel Gibney, Jan-Niklas Boyn, David A. Mazziotti·Nov 4, 2024SaveLearn
Predicting the Temperature-Dependent CMC of Surfactant Mixtures with Graph Neural NetworksSurfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration…Christoforos Brozos, Jan G. Rittig, Elie Akanny et al.·Nov 4, 2024SaveLearn
Comparative Analysis of search Approaches to Discover Donor Molecules for Organic Solar CellsIdentifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming and resource intensive.…Mohammed Azzouzi, Steven Bennett, Victor Posligua et al.·Nov 4, 2024SaveLearn
Symmetry Adapted Residual Neural Network Diabatization: Conical Intersections in Aniline PhotodissociationWe present a symmetry adapted residual neural network (SAResNet) diabatization method to construct quasi-diabatic Hamiltonians that accurately represent ab initio adiabatic energies, energy…Yifan Shen, David Yarkony·Nov 3, 2024SaveLearn
Attosecond Coherent Electron Motion in a Photoionized Aromatic MoleculeIn molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to…Taran Driver, Zhaoheng Guo, Erik Isele et al.·Nov 3, 2024SaveLearn
The Role of Interfaces and Charge for Chemical Reactivity in MicrodropletsA wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However to fully…R. Allen LaCour, Joseph P. Heindel, Ruoqi Zhao et al.·Nov 3, 2024SaveLearn
Spin migration in density functional theory: energy, potential and density perspectivesSpin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for…Alon Hayman, Eli Kraisler, Tamar Stein·Nov 3, 2024SaveLearn
Accelerating Fock build via hybrid analytical-numerical integrationA very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those portions of the Fock…Yong Zhang, Rongding Lei, Bingbing Suo et al.·Nov 3, 2024SaveLearn
On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorusAccurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonstrate how the…Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro·Nov 2, 2024SaveLearn
Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyondIn this work, we examine how the structure of system-bath interactions can determine commonly encountered temporal decoherence patterns, such as Gaussian and exponential decay, in molecular and other…Ignacio Gustin, Xinxian Chen, Ignacio Franco·Nov 1, 2024SaveLearn
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery designWe present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy…Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta et al.·Nov 1, 2024SaveLearn
Exploiting the Variational Quantum Eigensolver for Determining Ground State Energy of Protocatechuic AcidThe Variational Quantum Eigensolver (VQE) is a promising hybrid algorithm, utilizing both quantum and classical computers to obtain the ground state energy of molecules. In this context, this study…Gleydson Fernandes de Jesus, Erico Souza Teixeira, Lucas Queiroz Galvão et al.·Nov 1, 2024SaveLearn
Machine Learning Potentials for Heterogeneous CatalysisThe sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying…Amir Omranpour, Jan Elsner, K. Nikolas Lausch et al.·Nov 1, 2024SaveLearn
Numerically Stable Resonating Hartree-FockThe simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively…Ericka Roy Miller, Shane M. Parker·Nov 1, 2024SaveLearn
Configuration weights in coupled-cluster theoryWe introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that determinant. The…Håkon Emil Kristiansen, Håkon Kvernmoen, Simen Kvaal et al.·Nov 1, 2024SaveLearn
Pair Approximating the Action For Molecular Rotations in Path Integral Monte CarloTypical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair Discrete Variable Representation…Shaeer Moeed, Tobias Serwatka, Pierre-Nicholas Roy·Nov 1, 2024SaveLearn
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: the importance of state-specific self-consistencyIntermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable…Nhan Tri Tran, Lan Nguyen Tran·Oct 31, 2024SaveLearn
The time-dependent bivariational principle: Theoretical foundation for real-time propagation methods of coupled-cluster typeReal-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be the proper…Simen Kvaal, Håkon Richard Fredheim, Mads Greisen Højlund et al.·Oct 31, 2024SaveLearn
Quantum dynamics simulation of exciton-polariton transportStrong coupling between excitons and confined modes of light presents a promising pathway to tunable and enhanced energy transport in organic materials. By forming hybrid light-matter quasiparticles,…Niclas Krupp, Gerrit Groenhof, Oriol Vendrell·Oct 31, 2024SaveLearn
A generalized valence bond model for the quantum mechanics of bonding in sulfur compounds, a new view of hypervalencyA model for the bonding of hypervalent molecules containing sulfur is presented using generalized valence bond wavefunctions. To delineate the model from more commonly used DFT and delocalized…Robert B. Murphy, Richard P. Messmer·Oct 31, 2024SaveLearn
Zwitterionic Polymer Coatings with Compositional Gradient for Stable and Substrate-Independent Biofouling Deterrence via All-Dry SynthesisBiofouling represents a critical challenge in marine transportation, healthcare, and food manufacturing, among other industries, as it promotes contamination and increases maintenance costs.…Pengyu Chen, Harry Shu, Wenjing Tang et al.·Oct 31, 2024SaveLearn