Publication

Search for the largest two-dimensional aggregates of boron: An ab initio study

Related publications (35)

Carboxylic acid isomer-directed synthesis of CdS nanocluster isomers

Selective synthesis of nanocluster (NC) isomers with tailored structures holds significant importance for enhancing their applications. Here, we develop an effective strategy for the selective synthesis of CdS NC isomers through the judicious choice of a p ...

Royal Soc Chemistry2024

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

High-Throughput Multiplexed Infrared Spectroscopy of Ion Mobility-Separated Species Using Hadamard Transform

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Ali H Abikhodr, Vasyl Yatsyna

Coupling vibrational ion spectroscopy with highresolution ion mobility separation offers a promising approach for detailed analysis of biomolecules in the gas phase. Improvements in the ion mobility technology have made it possible to separate isomers with ...

AMER CHEMICAL SOC2022

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

AMER CHEMICAL SOC2020

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Michele Ceriotti, Andrea Grisafi, Mariana Rossi Carvalho

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...

2019

Preparation and Decay of a Single Quantum of Vibration at Ambient Conditions

Christophe Marcel Georges Galland, Vivishek Sudhir, Mitchell David Anderson, Kilian Robert Seibold, Nils Kipfer

A single quantum of excitation of a mechanical oscillator is a textbook example of the principles of quantum physics. But mechanical oscillators, despite their pervasive presence in nature and modem technology, do not genetically exist in an excited Fock s ...

2019

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

American Chemical Society2017

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II

Daniele Narzi, Leonardo Guidoni

The Mn4CaO5 cluster of photosystem II promotes a crucial step in the oxygenic photosynthesis, namely, the water-splitting reaction. The structure of such cluster in the S-1 state of the Kok-Joliot's cycle has been recently resolved by femtosecond X-ray fre ...

Wiley-V C H Verlag Gmbh2017

Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy

Thomas Rizzo, Vladimir Kopysov, Natalia Nagornova, Robert Benny Gerber

Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculat- ed from first- principles and measured in a wide spectral range using infr ...

Wiley-V C H Verlag Gmbh2015

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.