Influence of the coupled-dipoles on photosynthetic performance in a photosynthetic quantum heat engineRecent evidence suggests that the multi charge-separation pathways can contribute to the photosynthetic performance. In this work, the influence of coupled-dipoles on the photosynthetic performance…Ling-Fang Li, Shun-Cai Zhao·Dec 28, 2024SaveLearn
From Generalist to Specialist: A Survey of Large Language Models for ChemistryLarge Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on…Yang Han, Ziping Wan, Lu Chen et al.·Dec 28, 2024SaveLearn
Charge-transport enhanced by the quantum entanglement in the Photosystem II reaction centerRevealing the role of quantum entanglement in charge-transport in the Photosystem II reaction center (PSII RC) is of great significance. In this work, we theoretically demonstrate that the robust…Ling-Fang Li, Shun-Cai Zhao, Lu-Xin Xu·Dec 28, 2024SaveLearn
Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping MethodWe present the Alchemical Transfer with Coordinate Swapping (ATS) method to enable the calculation of the relative binding free energies between large congeneric ligands and single-point mutant…Emilio Gallicchio·Dec 28, 2024SaveLearn
The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate ReductionElectrochemical nitrate reduction reaction(NO3RR)offers a sustainable route for ambient ammonia synthesis. While metal-nitrogen-carbon (M-N-C) single-atom catalysts have emerged as promising…Qiuling Jiang, Mingyao Gu, Tianyi Wang et al.·Dec 27, 2024SaveLearn
Silver Nanoplates: Theoretical and Experimental Characterization. Study of SERS ApplicationMetal nanostructures have received significant attention in recent years owing to their peculiar physical and chemical properties, which span a wide range of practical applications in a variety of…Cristian Villa-Pérez, Luis J. Mendoza-Herrera, Jesica M. J. Santillán et al.·Dec 27, 2024SaveLearn
A Physics-informed Sheaf ModelNormal mode analysis (NMA) provides a mathematical framework for exploring the intrinsic global dynamics of molecules through the definition of an energy function, where normal modes correspond to…Chuan-Shen Hu, Xiang Liu, Kelin Xia·Dec 27, 2024SaveLearn
Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron SystemsAccurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) algorithm rigorously…Yong-Tao Ma, Rui-Hao Bi, Wenjie Dou·Dec 26, 2024SaveLearn
Predicting Accurate X-ray Absorption Spectra for CN+, CN, and CN-: Insights from Multiconfigurational and Density Functional SimulationsHigh-resolution X-ray spectroscopy is an essential tool in X-ray astronomy, enabling detailed studies of celestial objects and their physical and chemical properties. However, comprehensive mapping…Jinyu Li, Sheng-Yu Wang, Lu Zhang et al.·Dec 26, 2024SaveLearn
Label-free SERS Discrimination of Proline from Hydroxylated Proline at Single-molecule Level Assisted by a Deep Learning ModelDiscriminating the low-abundance hydroxylated proline from hydroxylated proline is crucial for monitoring diseases and eval-uating therapeutic outcomes that require single-molecule sensors. While the…Yingqi Zhao, Kuo Zhan, Pei-Lin Xin et al.·Dec 25, 2024SaveLearn
Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic CorrelationWe present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports…Rajat Majumder, Alexander Yu. Sokolov·Dec 24, 2024SaveLearn
Statistical theory of cumulant mapping in an imperfect apparatusCumulant mapping has been recently suggested [Frasinski, Phys. Chem. Chem. Phys. 24, 207767 (2022)] as an efficient approach to observing multi-particle fragmentation pathways, while bypassing the…S. Patchkovskii, J. Mikosch·Dec 24, 2024SaveLearn
Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster methodWe present an efficient and cost-effective implementation for the exact two-component atomic mean field (X2CAMF) based coupled cluster (CC) method, which integrates frozen natural spinors (FNS) and…Somesh Chamoli, Xubo Wang, Chaoqun Zhang et al.·Dec 24, 2024SaveLearn
Spectro-temporal symmetry in action-detected optical spectroscopy: highlighting excited-state dynamics in large systemsMultidimensional optical spectroscopy observes transient excitation dynamics through the time evolution of spectral correlations. Its action-detected variants offer several advantages over the…Kateřina Charvátová, Pavel Malý·Dec 23, 2024SaveLearn
Luminescent Trityl-based Diradicaloids: A Theoretical and Experimental Assessment of Charge-Resonance in Low-Lying Excited StatesThe tris(2,4,6-trichlorophenyl)methyl radical (TTM) has inspired the synthesis of several luminescent diradicals and diradicaloids, providing an extraordinary opportunity to control the nature of the…Davide Mesto, Michele Orza, Brunella Bardi et al.·Dec 23, 2024SaveLearn
Natural Orbital Non-Orthogonal Configuration InteractionNon-orthogonal configuration interaction (NOCI) is a generalization of the standard orthogonal configuration interaction (CI) method and offers a highly flexible framework for describing ground and…Daniel Graf, Alex J. W. Thom·Dec 23, 2024SaveLearn
Emerging non-local quantum phenomena in a classical system of organo-metallic microparticlesThe work investigates enantiomers of chiral organo-metallic particles that exhibit a collective memory effect. Under the influence of magnetic field millions of particles in solution form macroscopic…I. Carmeli, Vladimiro Mujica, Gregory Leitus et al.·Dec 23, 2024SaveLearn
Thermodynamics and transport in molten chloride salts and their mixturesMolten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite…Cillian Cockrell, Margaret-Ann Withington, Harvey L. Devereux et al.·Dec 23, 2024SaveLearn
Eigensolutions and thermodynamic properties of generalized hyperbolic Hulthen and Woods-Saxon potentialIn this paper, we present the solutions of the Schr\"odinger equation and the thermodynamic properties of generalized hyperbolic Hulthen and Woods-Saxon potential. The eigenvalues and…Y. M. Assimiou, S. T. Daniel, G. Issoufou et al.·Dec 23, 2024SaveLearn
An accurate and efficient framework for modelling the surface chemistry of ionic materialsQuantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials…Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer et al.·Dec 23, 2024SaveLearn
Understanding Dynamics in Coarse-Grained Models: V. Extension of Coarse-Grained Dynamics Theory to Non-Hard Sphere SystemsCoarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations,…Jaehyeok Jin, Gregory A. Voth·Dec 22, 2024SaveLearn
GW plus cumulant approach for predicting core-level shake-up satellites in large moleculesRecently, the GW approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, GW fails to accurately predict…Jannis Kockläuner, Dorothea Golze·Dec 22, 2024SaveLearn
Fully analytic G0W0 nuclear gradientsIn this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the G0W0 method. For this, we leverage the recently established connection between the…Johannes Tölle·Dec 22, 2024SaveLearn
BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-stepsSimulating atomic-scale processes, such as protein dynamics and catalytic reactions, is crucial for advancements in biology, chemistry, and materials science. Machine learning force fields (MLFFs)…Lars L. Schaaf, Ilyes Batatia, Christoph Brunken et al.·Dec 21, 2024SaveLearn
Systematic discrepancies between reference methods for non-covalent interactions within the S66 datasetThe accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum…Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani et al.·Dec 20, 2024SaveLearn