GPT-MolBERTa: GPT Molecular Features Language Model for molecular property predictionWith the emergence of Transformer architectures and their powerful understanding of textual data, a new horizon has opened up to predict the molecular properties based on text description. While…Suryanarayanan Balaji, Rishikesh Magar, Yayati Jadhav et al.·Sep 20, 2023SaveLearn
Magic Angle Spinning Effects on Longitudinal NMR Relaxation: 15N in L-HistidineSolid-state magnetic resonance is a unique technique that can reveal the dynamics of complex biological systems with atomic resolution. Longitudinal relaxation is a mechanism that returns…Armin Afrough, Nichlas Vous Christensen, Rune Wittendorff Mønster Jensen et al.·Sep 20, 2023SaveLearn
Nested Gausslet Basis SetsWe introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted…Steven R. White, Michael J. Lindsey·Sep 19, 2023SaveLearn
Nonadiabatic derivative couplings through multiple Franck-Condon modes dictate the energy gap law for near and short-wave infrared dye moleculesNear infrared (NIR, 700 - 1,000 nm) and short-wave infrared (SWIR, 1,000 - 2,000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state to the ground…Pablo Ramos, Hannah Friedman, Barry Y. Li et al.·Sep 19, 2023SaveLearn
A density-fitting implementation of the density-based basis-set correction methodThis work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated…Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt et al.·Sep 19, 2023SaveLearn
Information geometric bound on general chemical reaction networksWe investigate the dynamics of chemical reaction networks (CRNs) with the goal of deriving an upper bound on their reaction rates. This task is challenging due to the nonlinear nature and discrete…Tsuyoshi Mizohata, Tetsuya J. Kobayashi, Louis-S. Bouchard et al.·Sep 19, 2023SaveLearn
On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential…Jack T. Taylor, David J. Tozer, Basile F. E. Curchod·Sep 18, 2023SaveLearn
Anomalous transport of small polarons arises from transient lattice relaxation or immovable boundariesElucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to…Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo·Sep 18, 2023SaveLearn
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical PropertiesWe introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our…Shokirbek Shermukhamedov, Dilorom Mamurjonova, Michael Probst·Sep 17, 2023SaveLearn
Coarse-Graining with Equivariant Neural Networks: A Path Towards Accurate and Data-Efficient ModelsMachine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into these models exist,…Timothy D. Loose, Patrick G. Sahrmann, Thomas S. Qu et al.·Sep 17, 2023SaveLearn
Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved.…Ruiyu Wang, Shams Mehdi, Ziyue Zou et al.·Sep 17, 2023SaveLearn
Exact sampling of molecules in chemical spaceThe concept of molecular similarity appears in many machine-learning algorithms based on the assumption that molecules with similar representations will also share similar properties. In this work,…Jan Weinreich, Konstantin Karandashev, Guido Falk von Rudorff·Sep 17, 2023SaveLearn
Rotational spectroscopy of the thioformaldehyde isotopologues H2CS and H2C34S in four interacting excited vibrational states and an account on the rotational spectrum of thioketene, H2CCSAn investigation of the rotational spectrum of the interstellar molecule thioformaldehyde between 110 and 377 GHz through a pyrolysis reaction revealed a multitude of absorption lines assignable to…Holger S. P. Müller, Atsuko Maeda, Frank Lewen et al.·Sep 16, 2023SaveLearn
A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized moleculesA Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented…Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz et al.·Sep 16, 2023SaveLearn
Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theoryAlthough useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the…Davood B. Dar, Neepa T. Maitra·Sep 16, 2023SaveLearn
A theory of phonon induced friction on molecular adsorbatesIn this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational motions to a…Ardavan Farahvash, Adam P. Willard·Sep 15, 2023SaveLearn
Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1+)-O2(X3-g) system: collision-induced line-shape parameters for O2-perturbed R(0) 0-0 line in H35ClThe remote sensing of abundance and properties of HCl -- the main atmospheric reservoir of Cl atoms which directly participate in ozone depletion -- are important for monitoring the partitioning of…Artur Olejnik, Hubert Jóźwiak, Maciej Gancewski et al.·Sep 15, 2023SaveLearn
From Plastic Waste to Treasure: Selective Upcycling through Catalytic TechnologiesThe huge amount of plastic wastes has become a pressing global environmental problem, leading to severe environmental pollution and resource depletion through conventional downcycling technologies…Shuai Yue, Pengfei Wang, Bingnan Yu et al.·Sep 15, 2023SaveLearn
Evaluation of the Breit-Hartree contribution to the total energy of open atomic shellsIn this work the Breit-Hartree interaction, as the lowest order relativistic correction to the Coulomb interaction, is extensively analyzed in the framework of relativistic…Benjamin Buchholz·Sep 15, 2023SaveLearn
Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzeneUltrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dynamics upon…Anthony Ferté, Dane Austin, Allan S. Johnson et al.·Sep 15, 2023SaveLearn
Uncovering Neural Scaling Laws in Molecular Representation LearningMolecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a…Dingshuo Chen, Yanqiao Zhu, Jieyu Zhang et al.·Sep 15, 2023SaveLearn
Water, not salt, causes most of the Seebeck effect of nonisothermal aqueous electrolytesWhen two electrolyte-immersed electrodes have different temperatures, a voltage can be measured between them. This electrolyte Seebeck effect is usually explained by cations and anions…Ole Nickel, Ludwig J. V. Ahrens-Iwers, Robert H. Meißner et al.·Sep 14, 2023SaveLearn
Conformational isomerization dynamics in solvent violates both the Stokes-Einstein relation and Kramers' theoryMolecular isomerization kinetics in liquid solvents are determined by a complex interplay between the friction acting on a rotating dihedral due to interactions with the solvent, internal dissipation…Benjamin A. Dalton, Henrik Kiefer, Roland R. Netz·Sep 14, 2023SaveLearn
Theoretical prediction of diffusive ionic current through nanopores under salt gradientsIn charged nanopores, ionic diffusion current reflects the ionic selectivity and ionic permeability of nanopores which determines the performance of osmotic energy conversion, i.e. the output power…Long Ma, Zihao Gao, Jia Man et al.·Sep 14, 2023SaveLearn
Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster TheoryWe present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality allows us to…Xiang Yuan, Loic Halbert, Lucas Visscher et al.·Sep 13, 2023SaveLearn