Unusual chemical bond and spectrum of beryllium dimer in ground X1g+ stateThis review outlines the main results which show the dual nature of the chemical bond in diatomic beryllium molecule in the ground X1g+ state. It has been shown that the beryllium atoms…A. V. Mitin, A. A. Gusev, O. Chuluunbaatar et al.·Nov 13, 2023SaveLearn
Extending the large molecule limit: The role of Fermi resonance in developing a quantum functional groupPolyatomic molecules equipped with optical cycling centers (OCCs), enabling continuous photon scattering during optical excitation, are exciting candidates for advancing quantum information science.…Guo-Zhu Zhu, Guanming Lao, Claire E. Dickerson et al.·Nov 13, 2023SaveLearn
ReactionT5: a large-scale pre-trained model towards application of limited reaction dataTransformer-based deep neural networks have revolutionized the field of molecular-related prediction tasks by treating molecules as symbolic sequences. These models have been successfully applied in…Tatsuya Sagawa, Ryosuke Kojima·Nov 12, 2023SaveLearn
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocyclesVibronic coupling plays a crucial role in X-ray photoelectron spectra (XPS) of molecules. In a series of three papers, we present a comprehensive exploration of the N-heterocycles family, known for…Minrui Wei, Junxiang Zuo, Guangjun Tian et al.·Nov 11, 2023SaveLearn
Dynamics of Dissociative Electron Attachment to Aliphatic ThiolsDissociative electron attachment (DEA) shows functional group-dependent site selectivity in the H- ion channel. In this context, the thiol functional group has yet to be studied in great detail,…Sukanta Das, Vaibhav S. Prabhudesai·Nov 10, 2023SaveLearn
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamicsNeutron scattering and molecular dynamics studies were performed on a concentrated aqueous tetramethylammonium (TMA) chloride solution to gain insight into the hydration shell structure of TMA, which…Philip Mason, Tomas Martinek, Balázs Fábián et al.·Nov 9, 2023SaveLearn
Excited states by coupling Piris natural orbital functionals with extended random phase approximationIn this work, we extend the Piris natural orbital functionals (PNOFs) to excited states by coupling their reconstructed second-order reduced density matrices with the extended random-phase…Juan Felipe Huan Lew-Yee, Iván Alejandro Bonfil-Rivera, Mario Piris et al.·Nov 9, 2023SaveLearn
Lithium-ion battery degradation: using degradation mode analysis to validate lifetime prediction modellingPredicting lithium-ion battery lifetime is one of the greatest unsolved problems in battery research right now. Recent years have witnessed a surge in lifetime prediction papers using physics-based,…Ruihe Li, Niall D. Kirkaldy, Fabian Oehler et al.·Nov 9, 2023SaveLearn
Lithium-ion battery performance model including solvent segregation effectsA model of a lithium-ion battery containing a cosolvent electrolyte is developed and implemented within the open-source PyBaMM platform. Lithium-ion electrolytes are essential to battery operation…Ruihe Li, Simon O'Kane, Andrew Wang et al.·Nov 9, 2023SaveLearn
P1 center electron spin clusters are prevalent in type Ib diamondUnderstanding the spatial distribution of P1 centers is crucial for diamond-based sensors and quantum devices. P1 centers serve as a polarization source for DNP quantum sensing and play a significant…Santiago Bussandri, Daphna Shimon, Asif Equbal et al.·Nov 9, 2023SaveLearn
The GW Approximation: A Quantum Chemistry PerspectiveWe provide an in-depth examination of the GW approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum…Antoine Marie, Abdallah Ammar, Pierre-François Loos·Nov 9, 2023SaveLearn
Perfecting Liquid-State Theories with Machine IntelligenceRecent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed…Jianzhong Wu, Mengyang Gu·Nov 9, 2023SaveLearn
A million cycles in a day: enabling high-throughput computing of lithium-ion battery degradation with physics-based modelsHigh-throughput computing (HTC) is a pivotal asset in many scientific fields, such as biology, material science and machine learning. Applying HTC to the complex physics-based degradation models of…Ruihe Li, Simon O'Kane, Jianbo Huang et al.·Nov 9, 2023SaveLearn
Time-Resolved Coulomb Explosion Imaging Unveils Ultrafast Ring Opening of FuranFollowing the changes in molecular structure throughout the entirety of a chemical reaction with atomic resolution is a long-term goal in femtochemistry. Although the development of a plethora of…Enliang Wang, Surjendu Bhattacharyya, Keyu Chen et al.·Nov 9, 2023SaveLearn
Time evolution of natural orbitals in ab initio molecular dynamicsThis work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the…Alejandro Rivero Santamaría, Mario Piris·Nov 8, 2023SaveLearn
Transferability of atomic energies from alchemical decompositionWe study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the…Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand et al.·Nov 8, 2023SaveLearn
Initial Stages of Water Absorption on CeO2 Surfaces at Very Low Temperatures for Understanding Anti-Icing CoatingsAnti-icing coatings are intended to prevent ice formation on surfaces, minimising the risk of surface-related damage and also reducing ice-related hazards in society. CeO2 coatings are…Anna Cecilie Åsland, Simon P. Cooil, Damir Mamedov et al.·Nov 8, 2023SaveLearn
Extracting human interpretable structure-property relationships in chemistry using XAI and large language modelsExplainable Artificial Intelligence (XAI) is an emerging field in AI that aims to address the opaque nature of machine learning models. Furthermore, it has been shown that XAI can be used to extract…Geemi P. Wellawatte, Philippe Schwaller·Nov 7, 2023SaveLearn
Spectral Maps for Learning Reduced Representations of Molecular SystemsInvestigating processes in complex molecular systems, which are characterized by many variables, is a crucial problem in computational physics. These systems can be reduced to a few meaningful…Tuğçe Gökdemir, Jakub Rydzewski·Nov 7, 2023SaveLearn
Non-interacting particle systems in the bi-orthogonal and unitary coupled-cluster descriptionAdapting a veritable many-body method to a system of non-interacting particles (NIP), while being trivial from a physical point of view, can be of interest with regard to methodological aspects. In…Jochen Schirmer·Nov 6, 2023SaveLearn
TiO2 multi-leg nanotubes for Surface-enhanced Raman scatteringIn the recent past, significant research efforts have been put forth to fabricate low-cost noble metal-free substrates for surface-enhanced Raman spectroscopy (SERS) applications. Here we propose…Harini S, Garima Gupta, Somnath C. Roy et al.·Nov 6, 2023SaveLearn
STRIDE: Structure-guided Generation for Inverse Design of MoleculesMachine learning and especially deep learning has had an increasing impact on molecule and materials design. In particular, given the growing access to an abundance of high-quality small molecule…Shehtab Zaman, Denis Akhiyarov, Mauricio Araya-Polo et al.·Nov 6, 2023SaveLearn
A distributed multi-GPU ab initio density matrix renormalization group algorithm with applications to the P-cluster of nitrogenaseThe presence of many degenerate d/f orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To…Chunyang Xiang, Weile Jia, Wei-Hai Fang et al.·Nov 6, 2023SaveLearn
Machine learning regression analyses of intensity modulation two-photon spectroscopy (Mlim) in perovskite microcrystalsPerovskite thin films hold great promise for optoelectronic applications, such as solar cells and light emitting diodes. A challenge is that defects are unavoidably formed in the material. Thorough…Qi Shi, Tönu Pullerits·Nov 5, 2023SaveLearn
Molecular tuning of DNA framework-programmed silicification by cationic silica cluster attachmentThe organizational complexity of biominerals has long fascinated scientists seeking to understand biological programming and implement new developments in biomimetic materials chemistry. Nonclassical…Xinxin Jing, Haozhi Wang, Jianxiang Huang et al.·Nov 5, 2023SaveLearn