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   Articles with "transition states" as a keyword



Effects of Charge, Size, and Shape of Transition States, Bound Intermediates, and Confining Voids in Reactions of Alkenes on Solid Acids

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recommendations! 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

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recommendations! 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

TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input

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recommendations! Published in 2024 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.27374

Abstract: Here, TS‐tools is presented, a Python package facilitating the automated localization of transition states (TS) based on a textual reaction SMILES input. TS searches can either be performed at xTB or DFT level of theory,… read more here.

Keywords: reaction; automated localization; states based; 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

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recommendations! 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

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recommendations! 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
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Thermodynamically consistent forward and reverse degrees of rate control in reversible reactions

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recommendations! 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
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Prediction of energies for reaction intermediates and transition states on catalyst surfaces using graph-based machine learning models

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recommendations! 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.

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recommendations! 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.

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recommendations! 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

Locating Transition States by Variational Reaction Path Optimization with an Energy-Derivative-Free Objective Function.

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recommendations! Published in 2024 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.3c01246

Abstract: Locating transition states is essential for understanding molecular reactions. We propose a double-ended transition state search method by revisiting a variational reaction path optimization method known as the MaxFlux method. Although its original purpose is… read more here.

Keywords: method; energy; transition states; transition ... See more keywords

Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans.

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recommendations! 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