N‐Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor
Sign Up to like & getrecommendations! Published in 2025 at "Chemphyschem"
DOI: 10.1002/cphc.202500012
Abstract: N‐heterocyclic carbenes (NHCs) are used extensively in modern chemistry and materials science. The in‐depth understanding of their electronic structure and their metal complexes remains an important topic of research and of experimental and theoretical interest.… read more here.
Keywords: benchmark study; descriptor; heterocyclic carbenes; gap ... See more keywords
Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.04.066
Abstract: A benchmark study of Bond Dissociation Energies (BDEs) of various chemical bonds is carried out by Density Functional theory (DFT) method. The aim of the present research study was to find out the ... read more here.
Keywords: density functional; bond; study bond; study ... See more keywords
Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.08.104
Abstract: Abstract Benchmark study has been carried out to find a cost effective and accurate method for bond dissociation energy (BDE) of carbon halogen (C X) bond. BDE of C-X bond plays a vital role in… read more here.
Keywords: bond dissociation; bond; dissociation energy; benchmark study ... See more keywords
Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.1c03422
Abstract: Redox potentials have been calculated for 12 different iron–sulfur sites of 6 different types with 1–4 iron ions. Structures were optimized with combined quantum mechanical and molecular mechanical (QM/MM) methods, and the redox potentials were… read more here.
Keywords: potential calculations; benchmark study; redox potentials; redox potential ... See more keywords
Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c03453
Abstract: A new benchmark set termed SnS51 for assessing quantum chemical methods for the computation of 119Sn NMR chemical shifts is presented. It covers 51 unique 119Sn NMR chemical shifts for a selection of 50 tin… read more here.
Keywords: 119sn nmr; benchmark study; spin orbit; chemical shifts ... See more keywords
Computational evaluation and benchmark study of 342 crystallographic holo-structures of SARS-CoV-2 Mpro enzyme
Sign Up to like & getrecommendations! Published in 2024 at "Scientific Reports"
DOI: 10.1038/s41598-024-65228-5
Abstract: The coronavirus disease 19 pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has led to a global health crisis with millions of confirmed cases and related deaths. The main protease (Mpro) of SARS-CoV-2… read more here.
Keywords: sars cov; benchmark study; evaluation benchmark; study 342 ... See more keywords
Object detection in driving datasets using a high-performance computing platform: A benchmark study
Sign Up to like & getrecommendations! Published in 2022 at "IEEE Access"
DOI: 10.1109/access.2022.3180788
Abstract: Nowadays, machine learning methods are increasingly used in different parts of autonomous driving and driving assistance systems. Yet, data and computational requirements can be enormous with these methods. Thus, providing several datasets containing many and… read more here.
Keywords: benchmark study; performance computing; detection; object detection ... See more keywords
OpenGait: A Comprehensive Benchmark Study for Gait Recognition Toward Better Practicality
Sign Up to like & getrecommendations! Published in 2024 at "IEEE Transactions on Pattern Analysis and Machine Intelligence"
DOI: 10.1109/tpami.2025.3576283
Abstract: Gait recognition, a rapidly advancing vision technology for person identification from a distance, has made significant strides in indoor settings. However, evidence suggests that existing methods often yield unsatisfactory results when applied to newly released… read more here.
Keywords: benchmark study; gait recognition; gait; practicality ... See more keywords
Online Opportunities: A Quantitative Content Analysis Benchmark Study of Online Retail Plant Sales
Sign Up to like & getrecommendations! Published in 2018 at "Horttechnology"
DOI: 10.21273/horttech03901-17
Abstract: Online, direct selling (ODS) has become the leadingway that people acquire goods,withAmazon (Seattle,WA)being the largest online vendor in theUnited States. This study sought to determine if horticultural businesses were engaging in ODS with Amazon, ebay,… read more here.
Keywords: opportunities quantitative; content analysis; quantitative content; online opportunities ... See more keywords
A Benchmark Study of Kinetic Models for Shock Waves
Sign Up to like & getrecommendations! Published in 2020 at "AIAA Journal"
DOI: 10.2514/1.j059029
Abstract: It is well-known that the Boltzmann collision term can be simplified by Bhatnagar–Gross–Krook (BGK) and Fokker–Planck (FP) models. These two kinetic models satisfy the conservation laws; however, t... read more here.
Keywords: models shock; study kinetic; kinetic models; shock waves ... See more keywords