Intermolecular CT excitons enable nanosecond excited-state lifetimes in NIR-absorbing non-fullerene acceptors for efficient organic solar cellsState-of-the-art Y6-type molecular acceptors exhibit nanosecond excited-state lifetimes despite their low optical gaps (~1.4 eV), thus allowing organic solar cells (OSCs) to achieve highly efficient…Xian-Kai Chen, Christopher C. S. Chan, Sudhi Mahadevan et al.·Apr 19, 2023SaveLearn
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark DatasetWe use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~guan2022benchmark that contains ab…Taehee Ko, Joseph Heindel, Xingyi Guan et al.·Apr 18, 2023SaveLearn
Predicting the Electronic Density Response of Condensed-Phase Systems to Electric Field PerturbationsWe present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The…Alan M Lewis, Paolo Lazzaroni, Mariana Rossi·Apr 18, 2023SaveLearn
A machine learning framework for quantifying chemical segregation and microstructural features in atom probe tomography dataAtom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the quantitative…Alaukik Saxena, Nikita Polin, Navyanth Kusampudi et al.·Apr 18, 2023SaveLearn
Quantum Interference Enhances the Performance of Single-Molecule TransistorsAn unresolved challenge facing electronics at a few-nm scale is that resistive channels start leaking due to quantum tunneling. This affects the performance of nanoscale transistors, with…Zhixin Chen, Iain M. Grace, Steffen L. Woltering et al.·Apr 17, 2023SaveLearn
Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effectsThe non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved…Jakub Lang, Giovanni Garberoglio, Michal Przybytek et al.·Apr 16, 2023SaveLearn
Universal Machine Learning for the Response of Atomistic Systems to External FieldsMachine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical…Yaolong Zhang, Bin Jiang·Apr 16, 2023SaveLearn
xTC: An efficient treatment of three-body interactions in transcorrelated methodsAn efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested…Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos et al.·Apr 14, 2023SaveLearn
Chirality-Induced Magnetization of Magnetite by an RNA PrecursorLife is homochiral and homochirality is a fundamental feature of living systems on Earth. While the exact mechanism that led to homochirality is still not fully understood, any realistic scenario on…S. Furkan Ozturk, Deb Kumar Bhowmick, Yael Kapon et al.·Apr 13, 2023SaveLearn
Elucidating the Role of Prelithiation in Si-based Anodes for Interface StabilizationPrelithiation as a facile and effective method to compensate the lithium inventory loss in the initial cycle has progressed considerably both on anode and cathode sides. However, much less research…Shuang Bai, Wurigumula Bao, Kun Qian et al.·Apr 13, 2023SaveLearn
A femtosecond time resolved view of vibrationally assisted electron transfer across the metal/aqueous interfaceUnderstanding heterogeneous charge transfer is crucial if we are to build the best electrolyzers, fuel cells and photoelectrochemical water splitting devices that chemistry allows. Because the…Zhipeng Huang, Manuel Bridger, Oscar A Naranjo-Montoya et al.·Apr 13, 2023SaveLearn
Pursuing colloidal diamondThe endeavor to selectively fabricate a cubic diamond is challenging due to the formation of competing phases such as its hexagonal polymorph or others possessing similar free energy. The necessity…Łukasz Baran, Dariusz Tarasewicz, Daniel M. Kamiński et al.·Apr 13, 2023SaveLearn
Transition moments for STEOM-CCSD with core triplesSimilarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second…Megan Simons, Devin A. Matthews·Apr 13, 2023SaveLearn
To Measure In-plane conductivity of Nafion membrane with general electrochemical approachIt is important to measure in-plane conductivity of Nafion membrane for fuel cell, but this target is generally inhibited by measuring system with heterogeneous interfaces and immature…Jian-Wei Guo, Jian-Long Wang, Shang-kun Jiang et al.·Apr 13, 2023SaveLearn
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion modelTransition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires numerous…Chenru Duan, Yuanqi Du, Haojun Jia et al.·Apr 12, 2023SaveLearn
Evolution of the hydrogen-bonded network in methanol-water mixtures upon coolingThe hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from xMethanol= 0.1 to 1.0) at several temperatures, from 300 K…Ildikó Pethes, László Pusztai, László Temleitner·Apr 12, 2023SaveLearn
Neural network Gaussian processes as efficient models of potential energy surfaces for polyatomic moleculesKernel models of potential energy surfaces (PES) for polyatomic molecules are often restricted by a specific choice of the kernel function. This can be avoided by optimizing the complexity of the…Jun Dai, Roman V. Krems·Apr 11, 2023SaveLearn
Heterogeneous Singlet Fission in a Covalently Linked Pentacene DimerMolecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning…Woojae Kim, Naitik A. Panjwani, K. C. Krishnapriya et al.·Apr 11, 2023SaveLearn
Bloom filters for moleculesUltra-large chemical libraries are reaching 10s to 100s of billions of molecules. A challenge for these libraries is to efficiently check if a proposed molecule is present. Here we propose and study…Jorge Medina, Andrew D White·Apr 11, 2023SaveLearn
ChemCrow: Augmenting large-language models with chemistry toolsOver the last decades, excellent computational chemistry tools have been developed. Integrating them into a single platform with enhanced accessibility could help reaching their full potential by…Andres M Bran, Sam Cox, Oliver Schilter et al.·Apr 11, 2023SaveLearn
Bayesian Optimization of Catalysis With In-Context LearningLarge language models (LLMs) can perform accurate classification with zero or few examples through in-context learning. We extend this capability to regression with uncertainty estimation using…Mayk Caldas Ramos, Shane S. Michtavy, Marc D. Porosoff et al.·Apr 11, 2023SaveLearn
Emergent autonomous scientific research capabilities of large language modelsTransformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and computer programming.…Daniil A. Boiko, Robert MacKnight, Gabe Gomes·Apr 11, 2023SaveLearn
Three-body recombination in physical chemistryThree-body recombination, or ternary association, is a termolecular reaction in which three particles collide, forming a bound state between two, whereas the third escapes freely. Three-body…Marjan Mirahmadi, Jesús Pérez-Ríos·Apr 11, 2023SaveLearn
Diode laser spectroscopy of methyl iodide at 850 nmUsing the Tunable Diode Laser Absorption Spectroscopy (TDLAS) 82 CH3I ro-vibrational overtone absorption were detected for the first time between 11660 and 11840 cm-1 (844 -- 857 nm), with…Alessandro Lucchesini·Apr 11, 2023SaveLearn
Chemical Bonding in the C2 MoleculeBonding in the C2 molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the…Alexander F. Sax·Apr 11, 2023SaveLearn