Related papers: A Multiphilic Descriptor for Chemical Reactivity a…
An understanding of the precise nature of a chemical reactivity descriptor is of utmost interest to quantum chemists. In the present investigation an attempt has been made to analyze whether the electrophilicity index is a reliable…
Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…
We propose a multiple descriptor multiple kernel (MultiDK) method for efficient molecular discovery using machine learning. We show that the MultiDK method improves both the speed and the accuracy of molecular property prediction. We apply…
Understanding the relationship between molecular structure and chemical reactivity or properties is fundamental to rational molecular design. Linear free energy relationships (LFERs), particularly Hammett analysis, have long served as…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
Motivated by the recent development of quantitative structure-activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first principles calculations.…
We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly…
Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.…
A natural extension of the descriptors used in the Spectral Neighbor Analysis Potential (SNAP) method is derived to treat atomic interactions in chemically complex systems. Atomic environment descriptors within SNAP are obtained from a…
The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
Lipophilicity is one of the factors determining the permeability of the cell membrane to a drug molecule. Hence, accurate lipophilicity prediction is an essential step in the development of new drugs. In this paper, we introduce a novel…
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable…
Replicability is a lynchpin for credible discoveries. The partial conjunction (PC) p-value, which combines individual base p-values from multiple similar studies, can gauge whether a feature of interest exhibits replicated signals across…
In the last years, the potential of using ionic liquids (IL)s as an environment for nanoparticle (NP) synthesis has been demonstrated and in particular, triggering NP formation in ILs by electron irradiation has been reported as a very…
There is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and does not scale to the astronomical size of chemical space. In…
In this communication we analyze the stability, reactivity and possible aromatic behavior of two recently reported clusters (Reveles J. U.; Khanna S. N.; Roach P. J.; Castleman A. W. jr. Proc. Natl. Acad. Sci, 2006, 103, 18405), viz., Al7C-…