Binding energies of ethanol and ethylamine on interstellar water ices: synergy between theory and experimentsExperimental and computational chemistry are two disciplines to conduct research in Astrochemistry, providing essential reference data for both astronomical observations and modeling. These…Jessica Perrero, Julie Vitorino, Emanuele Congiu et al.·Jun 20, 2024SaveLearn
∇2DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network PotentialsMethods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high…Kuzma Khrabrov, Anton Ber, Artem Tsypin et al.·Jun 20, 2024SaveLearn
QeMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse MoleculesProgress in both Machine Learning (ML) and Quantum Chemistry (QC) methods have resulted in high accuracy ML models for QC properties. Datasets such as MD17 and WS22 have been used to benchmark these…Vivin Vinod, Peter Zaspel·Jun 20, 2024SaveLearn
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theoriesWe introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied…Marta Gałyńska, Paweł Tecmer, Katharina Bogusławski·Jun 20, 2024SaveLearn
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster StudyIn this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model…Marta Gałyńska, Matheus Morato F. de Moraes, Paweł Tecmer et al.·Jun 20, 2024SaveLearn
Towards the optimization of a perovskite-based room temperature ozone sensor: A multifaceted approach in pursuit of sensitivity, stability, and understanding of mechanismMetal halide perovskites (MHPs) have attracted significant attention owing to their simple manufacturing process and unique optoelectronic properties. Their reversible electrical or optical…Aikaterini Argyrou, Rafaela Maria Giappa, Emmanouil Gagaoudakis et al.·Jun 19, 2024SaveLearn
Low temperature formation of pyridine and (iso)quinoline via neutral neutral reactionsAromatic molecules represent fundamental building blocks in prebiotic chemistry and are contemplated as vital precursors to DNA and RNA nitrogen bases. However, despite the identification of some 300…Zhenghai Yang, Chao He, Shane J. Goettl et al.·Jun 19, 2024SaveLearn
Nutmeg and SPICE: Models and Data for Biomolecular Machine LearningWe describe version 2 of the SPICE dataset, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original dataset by adding much more sampling of…Peter Eastman, Benjamin P. Pritchard, John D. Chodera et al.·Jun 18, 2024SaveLearn
Using the Haken-Strobl-Reineker Model to Determine the Temperature Dependence of the Diffusion CoefficientStochastic quantum Liouville equations (SQLE) are widely used to model energy and charge dynamics in molecular systems. The Haken-Strobl-Reineker (HSR) SQLE is a particular paradigm in which the…William Barford·Jun 18, 2024SaveLearn
The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl DyesThe successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g. triplets).…Justin J. Talbot, Thomas P. Cheshire, Stephen J. Cotton et al.·Jun 18, 2024SaveLearn
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural NetworksCoarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contribute to a target…Emily Shinkle, Aleksandra Pachalieva, Riti Bahl et al.·Jun 17, 2024SaveLearn
Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration InteractionWe present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces…Jonas Greiner, Jürgen Gauss, Janus J. Eriksen·Jun 17, 2024SaveLearn
Acceleration without Disruption: DFT Software as a ServiceDensity functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical…Fusong Ju, Xinran Wei, Lin Huang et al.·Jun 17, 2024SaveLearn
All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended SystemsGreen's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron…Ruiyi Zhou, Yi Yao, Volker Blum et al.·Jun 17, 2024SaveLearn
Stimulated emission of virtual photons: Energy transfer by lightEnergy-transfer processes can be viewed as being due to the emission of a virtual photon. It is demonstrated that the emission of virtual photons and thus of energy transfer is stimulated by the…Lorenz S. Cederbaum, Alexander I. Kuleff·Jun 14, 2024SaveLearn
Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However,…Junhan Chang, Duo Zhang, Yuqing Deng et al.·Jun 14, 2024SaveLearn
No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyesWe introduce an individually fitted screened-exchange interaction for the time-dependent Hartree-Fock (TDHF) method and show that it resolves the missing binding energies in polymethine organic dye…Nadine C. Bradbury, Barry Y. Li, Tucker Allen et al.·Jun 13, 2024SaveLearn
Heron: Visualizing and Controlling Chemical Reaction Explorations and NetworksAutomated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and…Charlotte H. Müller, Miguel Steiner, Jan P. Unsleber et al.·Jun 13, 2024SaveLearn
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisMolecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating…Shikun Feng, Jiaxin Zheng, Yinjun Jia et al.·Jun 13, 2024SaveLearn
Restricted Open-shell cluster Mean-Field theory for Strongly Correlated SystemsThe cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems…Arnab Bachhar, Nicholas J. Mayhall·Jun 13, 2024SaveLearn
Anomalous Enhancement of the Electrocatalytic Hydrogen Evolution Reaction in AuPt NanoclustersEnergy- and resource-efficient electrocatalytic water splitting is of paramount importance to enable sustainable hydrogen production. The best bulk catalyst for the hydrogen evolution reaction (HER),…Jiahui Kang, Jan Kloppenburg, Jiali Sheng et al.·Jun 12, 2024SaveLearn
Quantum Hardware-Enabled Molecular Dynamics via Transfer LearningThe ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems,…Abid Khan, Prateek Vaish, Yaoqi Pang et al.·Jun 12, 2024SaveLearn
GPU-accelerated Auxiliary-field quantum Monte Carlo with multi-Slater determinant trial statesThe accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the…Yifei Huang, Zhen Guo, Hung Q. Pham et al.·Jun 12, 2024SaveLearn
Measurement and assignment of J = 5 to 9 rotational energy levels in the 9070-9370 cm-1 range of methane using optical frequency comb double-resonance spectroscopyWe use optical-optical double-resonance (OODR) spectroscopy with a continuous wave (CW) pump and a cavity-enhanced frequency comb probe to measure high rotational energy levels of methane in the…Adrian Hjältén, Vinicius Silva de Oliveira, Isak Silander et al.·Jun 12, 2024SaveLearn
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic StructureBy combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network…Yorick L. A. Schmerwitz, Louis Thirion, Gianluca Levi et al.·Jun 12, 2024SaveLearn