Publication

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Related publications (37)

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Urs von Gunten, Minju Lee, Peter Rudolf Tentscher

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

AMER CHEMICAL SOC2019

Photocatalytic Performance of CuxO/TiO2 Deposited by HiPIMS on Polyester under Visible Light LEDs: Oxidants, Ions Effect, and Reactive Oxygen Species Investigation

Sami Rtimi

In the present study, we propose a new photocatalytic interface prepared by high-power impulse magnetron sputtering (HiPIMS), and investigated for the degradation of Reactive Green 12 (RG12) as target contaminant under visible light light-emitting diodes ( ...

2019

Semiclassical analysis of the quantum instanton approximation

Jiri Vanicek, Christophe Louis Joseph Jean-Luc Vaillant

We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contributions to the rate constant in terms of minimum-action paths and find that t ...

2019

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Konstantin Karandashev

Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...

EPFL2018

Assessing γ-glutamyl transpeptidase activity in kidney using hyperpolarized γ-Glu-[1-13C]Gly

Rolf Gruetter, Arnaud Comment, Hikari Ananda Infinity Yoshihara, Steffen Frederic Frank

Hyperpolarized γ-Glu-[1-13C]Gly provides a non-invasive means to detect γ-glutamyl transpeptidase (GGT) enzyme activity in vivo with potential for application in functional imaging. Since GGT is most abundant in the proximal tubules of the kidney, and sinc ...

2018

Kinetic isotope effects and how to describe them

Jiri Vanicek, Konstantin Karandashev

We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...

2017

Generation and Analysis of Large-Scale Dynamic Non-Linear Models of Metabolism

Vassily Hatzimanikatis, Ljubisa Miskovic, Georgios Fengos

Understanding complex responses of metabolic processes in biochemical systems requires the quantitative description of the dynamic interplay between metabolite levels, enzyme levels, and reaction rates. Generation and use of such models is hindered by the ...

2017

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Michele Ceriotti, Wei Fang

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, th ...

American Chemical Society2016

Effects of dissolved organic matter on the phototransformation of aromatic amines in surface waters

Frank Jonathan Leresche

Dissolved Organic Matter (DOM) is a complex mixture of thousands of organic molecules ubiquitously present in surface waters. Its influence on the photodegradation of organic contaminants is a complicated topic. For decades DOM had been mostly assumed to h ...

EPFL2016

Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires

Michele Ceriotti, Mariana Rossi Carvalho

The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...

Amer Chemical Soc2016

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