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Ensemble-averaged QM/MM kinetic isotope effects for the S<sub>N</sub>2 reaction of cyanide anions with chloroethane in DMSO solution
The existence of solvent fluctuations leads to populations of reactant-state (RS) and transition-state (TS) configurations and implies that property calculations must include appropriate averaging over distributions of values...
Ensemble-averaged QM/MM kinetic isotope effects for the S<sub>N</sub>2 reaction of cyanide anions with chloroethane in DMSO solution
The existence of solvent fluctuations leads to populations of reactant-state (RS) and transition-state (TS) configurations and implies that property calculations must include appropriate averaging over distributions of values...
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the...
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the...
Mechanism of glycoside hydrolysis
Computational simulations have been performed using hybrid quantum-mechanical/molecular-mechanical potentials to investigate the catalytic mechanism of the retaining endo-beta-1, 4-xylanase (BCX) from B. circulans....
QM/MM simulations for methyl transfer in solution and catalysed by COMT
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal...
QM/MM simulations for methyl transfer in solution and catalysed by COMT
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal...
Mechanism of glycoside hydrolysis
Computational simulations have been performed using hybrid quantum-mechanical/molecular-mechanical potentials to investigate the catalytic mechanism of the retaining endo-beta-1, 4-xylanase (BCX) from B. circulans....
Constantly connected - The effects of smart-devices on mental health
A number of studies have demonstrated the mental health implications of excessive Internet-browsing, gaming, texting, emailing, social networking, and phone calling. However, no study to date has investigated the impact of being...
Constantly connected - The effects of smart-devices on mental health
A number of studies have demonstrated the mental health implications of excessive Internet-browsing, gaming, texting, emailing, social networking, and phone calling. However, no study to date has investigated the impact of being...
Replicators, lineages, and interactors
The target article argues that whole groups can act as interactors in an evolutionary process. We believe that Smaldino's discussion would be advanced by a more thorough analysis of the appropriate replicators and lineages for...
Magnetic resonance and the structure of magnesium acceptors in gallium nitride
J.J. Davies
Jun 15, 2013
In recent years there have been several theoretical and experimental investigations concerned with the detailed structure of the acceptor states in Mg-doped GaN. Thus, the shallow effective-mass-like acceptor has been attributed...
Magnetic resonance and the structure of magnesium acceptors in gallium nitride
J.J. Davies
Jun 15, 2013
In recent years there have been several theoretical and experimental investigations concerned with the detailed structure of the acceptor states in Mg-doped GaN. Thus, the shallow effective-mass-like acceptor has been attributed...
The VARILEX Project - Spanish Lexical Variation
Spanish is a multinational language, spoken in very different geographical regions,that is developing with surprising vitality. Due to distance, there are many issuesthat cannot be adequately addressed by a small number of...
Published by: Atlantic Provinces Linguistic Association
Music, Subjects, Creativity
Emma Ruiz Martin del Campo
Oct 29, 2013
Published by: Faculty of Education
Replicators, lineages, and interactors
The target article argues that whole groups can act as interactors in an evolutionary process. We believe that Smaldino's discussion would be advanced by a more thorough analysis of the appropriate replicators and lineages for...
The VARILEX Project - Spanish Lexical Variation
Spanish is a multinational language, spoken in very different geographical regions,that is developing with surprising vitality. Due to distance, there are many issuesthat cannot be adequately addressed by a small number of...
Published by: Atlantic Provinces Linguistic Association
Music, Subjects, Creativity
Emma Ruiz Martin del Campo
Oct 29, 2013
Published by: Faculty of Education
The oxygen reduction reaction on palladium with low metal loadings
Guilherme V. Fortunato, Enrico Pizzutilo, Eduardo S.F. Cardoso, Marcos R.V. Lanza, Ioannis Katsounaros, Simon J. Freakley, Karl J.J. Mayrhofer, Gilberto Maia, Marc Ledendecker
Sep 01, 2020
Hydrogen peroxide is considered one of the most important commodity chemicals worldwide but its main production method, the anthraquinone process, poses serious logistical, environmental and safety challenges....
Isolated Pd Sites as Selective Catalysts for Electrochemical and Direct Hydrogen Peroxide Synthesis
Marc Ledendecker, Enrico Pizzutilo, Grazia Malta, Guilherme V. Fortunato, Karl J.J. Mayrhofer, Graham J. Hutchings, Simon J. Freakley
May 15, 2020
Palladium nanoparticles have been studied extensively as catalysts for the direct synthesis of hydrogen peroxide, where selectivity remains a key challenge. Alloying Pd with other metals and using acid and halide promoters...
In your phase
Andrés Canales-Johnson, Renzo C Lanfranco, Juan Pablo Morales, David Martínez-Pernía, Joaquín Valdés, Alejandro Ezquerro-Nassar, Álvaro Rivera-Rei, Agustín Ibanez, Srivas Chennu, Tristan A Bekinschtein, David Huepe, Valdas Noreika
Mar 30, 2021
Mental imagery is the process through which we retrieve and recombine information from our memory to elicit the subjective impression of "seeing with the mind's eye". In the social domain, we imagine other individuals while...
In your phase
Andrés Canales-Johnson, Renzo C. Lanfranco, Juan Pablo Morales, David Martínez-Pernía, Joaquín Valdés, Alejandro Ezquerro-Nassar, Álvaro Rivera-Rei, Agustín Ibanez, Srivas Chennu, Tristan A. Bekinschtein, David Huepe, Valdas Noreika
Aug 02, 2021
Abstract: Mental imagery is the process through which we retrieve and recombine information from our memory to elicit the subjective impression of “seeing with the mind’s eye”. In the social domain, we imagine other individuals...
The oxygen reduction reaction on palladium with low metal loadings
Guilherme V. Fortunato, Enrico Pizzutilo, Eduardo S.F. Cardoso, Marcos R.V. Lanza, Ioannis Katsounaros, Simon J. Freakley, Karl J.J. Mayrhofer, Gilberto Maia, Marc Ledendecker
Sep 01, 2020
Hydrogen peroxide is considered one of the most important commodity chemicals worldwide but its main production method, the anthraquinone process, poses serious logistical, environmental and safety challenges....
Isolated Pd Sites as Selective Catalysts for Electrochemical and Direct Hydrogen Peroxide Synthesis
Marc Ledendecker, Enrico Pizzutilo, Grazia Malta, Guilherme V. Fortunato, Karl J.J. Mayrhofer, Graham J. Hutchings, Simon J. Freakley
May 15, 2020
Palladium nanoparticles have been studied extensively as catalysts for the direct synthesis of hydrogen peroxide, where selectivity remains a key challenge. Alloying Pd with other metals and using acid and halide promoters...
In your phase
Andrés Canales-Johnson, Renzo C. Lanfranco, Juan Pablo Morales, David Martínez-Pernía, Joaquín Valdés, Alejandro Ezquerro-Nassar, Álvaro Rivera-Rei, Agustín Ibanez, Srivas Chennu, Tristan A. Bekinschtein, David Huepe, Valdas Noreika
Jan 27, 2021
Abstract: Mental imagery is the process through which we retrieve and recombine information from our memory to elicit the subjective impression of “seeing with the mind’s eye”. In the social domain, we imagine other individuals...
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