Excited state assignment and state-resolved photoelectron circular dichroism in chalcogen-substituted fenchonesExcited electronic states of fenchone, thiofenchone, and selenofenchone are characterized and assigned with different gas-phase spectroscopic methods and ab initio quantum chemical…Sudheendran Vasudevan, Steffen M. Giesen, Simon T. Ranecky et al.·Mar 18, 2025SaveLearn
Opportunities and Challenges in Unsupervised Learning: The Case of Aqueous Electrolyte SolutionsMachine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias. However, the…Giulia Sormani, Alex Rodriguez, Ali Hassanali·Mar 18, 2025SaveLearn
Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogenWarm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities…Hannah M. Bellenbaum, Maximilian P. Böhme, Michael Bonitz et al.·Mar 18, 2025SaveLearn
Ehrenfest dynamics accelerated with SPEEDMixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require…Alan Scheidegger, Jiří J. L. Vaníček·Mar 18, 2025SaveLearn
Collision-induced spectroscopy and radiative association in microcavitiesPolariton chemistry has emerged as a new approach to directing molecular systems via strong light-matter interactions in confined photonic media. In this work, we implement a classical…Tuan H. Nguyen, Raphael F. Ribeiro·Mar 17, 2025SaveLearn
Highly efficient exciton-exciton annihilation in single conjugated polymer chainsThe number of excitons that conjugated polymers can support at any one time underpins their optoelectronic performance in light emitting diodes and as laser gain media, as it sets a natural limit on…Nicola J. Fairbairn, Olga Vodianova, Gordon J. Hedley·Mar 17, 2025SaveLearn
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain CalculationsLigand strain energy, the energy difference between the bound and unbound conformations of a ligand, is an important component of structure-based small molecule drug design. A large majority of…Ewan R. S. Wallace, Nathan C. Frey, Joshua A. Rackers·Mar 17, 2025SaveLearn
ILVES: Accurate and efficient bond length and angle constraints in molecular dynamicsAll-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-level resolution.…Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos et al.·Mar 17, 2025SaveLearn
Predicting the Stability of Geopolymer Activator Solutions for Optimised Synthesis through Thermodynamic ModellingGeopolymers are an emerging class of binding materials used in sustainable cements, concretes, and composites. However, despite growing research, the lack of standardised processes and stability…Ramon Skane, Philip A. Schneider, William D. A. Rickard et al.·Mar 17, 2025SaveLearn
First-Principles Understanding of Vibrational Energy Transfer in Molecule-Surface Scattering: Both Adiabatic and Nonadiabatic Channels MatterEnergy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy…Gang Meng, Bin Jiang·Mar 17, 2025SaveLearn
Quantum Chemistry Driven Molecular Inverse Design with Data-free Reinforcement LearningThe inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules tailoring desired…Francesco Calcagno, Luca Serfilippi, Giorgio Franceschelli et al.·Mar 16, 2025SaveLearn
Non-equilibrium origin of cavity-induced resonant modifications of chemical reactivitiesIn this work, we investigate the influence of light-matter coupling on reaction dynamics and equilibrium properties of a single molecule inside an optical cavity. The reactive molecule is modeled…Yaling Ke·Mar 16, 2025SaveLearn
Spin-Generator Coordinate Method for Electronic StructureWe present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an…Amir Ayati, Hugh G. A. Burton, Patrick Bultinck et al.·Mar 16, 2025SaveLearn
The Role of Dark States on Azopyrrole Photoisomerization Reaction by Varying the Coupling Strength of Light-Matter InteractionStrong light-matter interactions are gaining importance in controlling the photoswitching behavior of molecules exhibiting bistability. Here, we used the strategy of electronic strong coupling of…Pallavi Garg, Jaibir Singh, Ankit Kumar Gaur et al.·Mar 15, 2025SaveLearn
On the Functional Dependence of Transition-Potential Coupled ClusterOrbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods…Alexis A. A. Delgado, Devin A. Matthews·Mar 14, 2025SaveLearn
Extending Ambient Pressure X-ray Photoelectron Spectroscopy to Plasma Studies: A novel and flexible plasma gun approachThe characterization of the electronic structure and chemical states of gases, solids, and liquids can be effectively performed using ambient pressure X-ray photoelectron spectroscopy (AP-XPS).…Yang Gu, Zhehao Qiu, Shui Lin et al.·Mar 14, 2025SaveLearn
Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptionsWe investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure…Swetha Nair, Guillaume Jeanmairet, Benjamin Rotenberg·Mar 14, 2025SaveLearn
Enhanced Hydrogen Evolution Using β-MnO2 Monolayer on Ni Electrode with Engineered Oxygen VacanciesDeveloping cost-effective and high-performance electrodes is critical for advancing hydrogen (H2) production through electrochemical water splitting. In this study, we present a novel electrode…Faysal Rahman, Abdul Ahad Mamun, Auronno Ovid Hussain et al.·Mar 14, 2025SaveLearn
First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotorSecond-generation molecular nanomotors are becoming more popular within the biomedical field and intense research is being conducted to increase their efficiency for light-induced ultrafast…Jesús Lucia-Tamudo, Michelle Menkel-Lantz, Enrico Tapavicza·Mar 14, 2025SaveLearn
Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculationsAn implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths as well as ground state analytical gradients is presented. The essential 4-index electron…Chongxiao Zhao, Qi Ou, Chenyang Li et al.·Mar 14, 2025SaveLearn
DNA Origami Nanostructures Observed in Transmission Electron Microscopy Images can be Characterized through Convolutional Neural NetworksArtificial intelligence (AI) models remain an emerging strategy to accelerate materials design and development. We demonstrate that convolutional neural network (CNN) models can characterize DNA…Xingfei Wei, Qiankun Mo, Chi Chen et al.·Mar 13, 2025SaveLearn
Water is a superacid at extreme thermodynamic conditionsThe chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative…Thomas Thévenet, Axel Dian, Alexis Markovits et al.·Mar 13, 2025SaveLearn
Interplay between Static and Dynamic Disorder: Contrasting Effects on Dark State Population inside a CavityStrong light-matter interactions between molecules and quantized electromagnetic fields inside an optical cavity open up novel possibilities, though inevitably influenced by disorder, an inherent…Robert F. Catuto, Hsing-Ta Chen·Mar 13, 2025SaveLearn
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRGThe density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single…Martina Nibbi, Luca Frediani, Evgueni Dinvay et al.·Mar 13, 2025SaveLearn
Foundation Models for Atomistic Simulation of Chemistry and MaterialsGiven the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training…Eric C. -Y. Yuan, Yunsheng Liu, Junmin Chen et al.·Mar 13, 2025SaveLearn