Publications de Murat Kiliç | EPFL Graph Search

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

Ursula Röthlisberger, Justin Villard, Murat Kiliç

Identification of the most stable structure(s) of a system is a prerequisite for the calculation of any of its properties from first-principles. However, even for relatively small molecules, exhaustive explorations of the potential energy surface (PES) are ...

AMER CHEMICAL SOC2023

Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

Ursula Röthlisberger, Polydefkis Diamantis, Murat Kiliç

The impact of an 8-oxoguanine (8oxoG) defect on the redox properties of DNA within the nucleosome core particle (NCP) was investigated employing hybrid quantum mechanical/molecular mechanics (QM/MM) molecular dynamics simulations of native and 8oxoG-contai ...

Amer Chemical Soc2023

Atom-by-Atom Synthesis of Multiatom-Supported Catalytic Clusters by Liquid-Phase Atomic Layer Deposition

Mounir Driss Mensi, Ursula Röthlisberger, Jeremy Luterbacher, Benjamin Pierre Le Monnier, Claudia Esther Avalos, Murat Kiliç

Here, we introduce a method for the synthesis of atomically precise, supported, multiatom catalysts by liquid-phase atomic layer deposition. This technique is based on consecutive grafting reactions in mild conditions that build supported active sites atom ...

2022

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

Ursula Röthlisberger, Murat Kiliç

Recently, layered two-dimensional (2D) semiconductor materials composed of group 15 elements (pnictogens) are demonstrated as efficient photocatalysts in various applications. However, only little attention is given to the investigation of their catalytic ...

ELSEVIER2022

Enhanced hydrogen evolution by using ternary nanocomposites of mesoporous carbon nitride/black phosphorous/transition metal nanoparticles (m-gCN/BP-M; M = Co, Ni, and Cu) as photocatalysts under visible light: A comparative experimental and theoretical study

Murat Kiliç

The effect of first-row transition metal nanoparticles as co-catalysts on the activity of mesoporous graphitic carbon nitride (m-gCN) and black phosphorous (BP) heterojunctions (m-gCN/BP) in the photocatalytic hydrogen evolution reaction (HER) is investiga ...

ELSEVIER2022

Essential role of oxygen vacancies of Cu-Al and Co-Al spinel oxides in their catalytic activity for the reverse water gas shift reaction

Ursula Röthlisberger, Jeremy Luterbacher, Christophe Jean Baranowski, Oliver Kröcher, Florent Emmanuel Héroguel, Pascal Alexander Schouwink, Alimohammad Bahmanpour, Murat Kiliç

CO2 catalytic hydrogenation to CO will likely be an important part of CO2 mitigation and valorization processes. Recently, we have developed materials containing surface-formed Cu-Al spinel that act as active and stable catalysts for this reaction. Here, t ...

2020

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Murat Kiliç

The redox potential of molecular species is largely modulated by its molecular environment so that a change of the environment will lead to a different redox potential. However, a detailed molecular picture of reorganization of the environment upon reducti ...

AMER CHEMICAL SOC2019

Cu–Al Spinel as a Highly Active and Stable Catalyst for the Reverse Water Gas Shift Reaction

Ursula Röthlisberger, Jeremy Luterbacher, Christophe Jean Baranowski, Oliver Kröcher, Florent Emmanuel Héroguel, Alimohammad Bahmanpour, Murat Kiliç

The reverse water gas shift reaction is considered to be a highly attractive catalytic route for CO2 recycling in a future sustainable economy. Copperbased catalysts are commonly used for this reaction due to their high activity and selectivity. However, t ...

2019

NH3 as simple clathrate-hydrate catalyst: Experiment and theory

Murat Kiliç

2018