Effects of Charge, Size, and Shape of Transition States, Bound Intermediates, and Confining Voids in Reactions of Alkenes on Solid Acids
Sign Up to like & getrecommendations! Published in 2018 at "ChemCatChem"
DOI: 10.1002/cctc.201800401
Abstract: Solid acids with sites varying in acid strength and in confining environments are used here to examine, through kinetic experiments and theory, how size and shape of organic guests and inorganic hosts at ion‐pair transition… read more here.
Keywords: size; size shape; transition states; solid acids ... See more keywords
Search for transition states with external forces
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26821
Abstract: It is much more difficult to find on the potential energy surface (PES) a transition state (TS) than a local minimum (LM). We propose a new methodology which makes this task much easier. Applying external… read more here.
Keywords: transition state; search transition; external forces; transition states ... See more keywords
Intramolecular hydrogenation of triethylsilylethylene catalyzed by Ru(II) complex: Agostic bond formation and trizonal transition states with ten acting atoms
Sign Up to like & getrecommendations! Published in 2018 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2017.10.013
Abstract: Abstract Hydrogenation of olefins catalyzed by a ruthenium II complex, the RuH2(η2-H2)2(P(C6H11)3)2 have been studied using DFT/B3LYP method. The establishment of agostic Ru-C bonds followed by the migration of hydrogen atoms from one cyclohexyl of… read more here.
Keywords: triethylsilylethylene catalyzed; transition; intramolecular hydrogenation; hydrogenation triethylsilylethylene ... See more keywords
Asymmetric identity SN2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Mass Spectrometry"
DOI: 10.1016/j.ijms.2016.06.003
Abstract: We have quantum chemically investigated the archetypal nucleophilic substitution reactions at carbon (SN2@C) and at silicon (SN2@Si) in the model reaction systems Cl− + A(CH3)2(CH2X)Cl (A = C, Si; X = H, F, Cl, Br,… read more here.
Keywords: nucleophilic substitution; transition; silicon; identity ... See more keywords
Thermodynamically consistent forward and reverse degrees of rate control in reversible reactions
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2020.06.013
Abstract: Abstract The net rate of a composite reaction is the difference between the forward and reverse reaction rates, which are kinetically distinct despite sharing elementary reaction steps and therefore have different rate-controlling transition states and… read more here.
Keywords: state; forward reverse; reaction; rate ... See more keywords
Prediction of energies for reaction intermediates and transition states on catalyst surfaces using graph-based machine learning models
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2020.111266
Abstract: Abstract Computational studies of heterogeneous catalysis processes depend on massive electronic structure calculations to obtain the energies of intermediates and transition states. To speed up this process, several machine-learning-based methods were proposed for the prediction… read more here.
Keywords: machine learning; graph; prediction; intermediates transition ... See more keywords
Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00137
Abstract: Herein, an elastic image pair (EIP) method is proposed to search transition states between two potential-energy minima using only first derivatives. In this method, two images are generated, and the spring forces are added to… read more here.
Keywords: transition states; elastic image; transition; image pair ... See more keywords
Improved Elastic Image Pair Method for Finding Transition States.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00151
Abstract: The elastic image pair (EIP) method is a robust method for finding approximate transition states between two local minima. However, the original implementation of the method had some limitations. In this work, we present an… read more here.
Keywords: transition states; transition; image pair; method ... See more keywords
Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01070
Abstract: This work explores how constrained linear combinations of bond lengths can be used to optimize transition states in periodic structures. Scanning of constrained coordinates is a standard approach for molecular codes with localized basis functions,… read more here.
Keywords: transition; efficient transition; periodic structures; transition state ... See more keywords
Insights on Absolute and Relative Stereocontrol in Stereodivergent Cooperative Catalysis.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b13962
Abstract: An increasing number of examples demonstrate that the use of two mutually compatible chiral catalysts in one-pot conditions can help realize the long-cherished goal of simultaneous control of absolute and relative configurations in asymmetric catalysis.… read more here.
Keywords: chiral catalysts; absolute relative; catalysis; insights absolute ... See more keywords
Identification of the tumour transition states occurring during EMT
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DOI: 10.1038/s41586-018-0040-3
Abstract: In cancer, the epithelial-to-mesenchymal transition (EMT) is associated with tumour stemness, metastasis and resistance to therapy. It has recently been proposed that, rather than being a binary process, EMT occurs through distinct intermediate states. However,… read more here.
Keywords: emt; transition; tumour transition; identification tumour ... See more keywords