A Theoretical Characterization of Covalency in Rare Earth Complexes through Their Absorption Electronic Properties: f-f Transitions

Related publications (32)

Page 3 of 4

About
Privacy
Disclaimer

Graph Chatbot

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

A novel hydrogenic spectroscopic technique for inferring the role of plasma-molecule interaction on power and particle balance during detached conditions

Basil Duval, Artur Perek, Kevin Henricus Annemarie Verhaegh, Mirko Wensing

Detachment, an important mechanism for reducing target heat deposition, is achieved through reductions in power, particle and momentum; which are induced through plasma-atom and plasma-molecule interactions. Experimental research in how those reactions pre ...

IOP PUBLISHING LTD2021

Structural and analytical identifications of biomolecules by cold ion spectroscopy of non-covalent complexes

Erik Saparbayev

Non-covalent interactions are ubiquitous in nature. The diversity and functionality of these interactions are employed by nature as a universal tool for building the molecular mechanism of life. Although weak, these interactions play a key role in both for ...

EPFL2021

Efficient Semiclassical Dynamics for Vibronic Spectroscopy beyond Harmonic, Condon, and Zero-Temperature Approximations

Jiri Vanicek, Tomislav Begusic

Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...

2021

Electronic-structure methods for materials design

Nicola Marzari, Andrea Ferretti

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design ma ...

NATURE RESEARCH2021

Hamiltonian truncation in Anti-de Sitter spacetime

Kamran Salehi Vaziri, João Miguel Augusto Penedones Fernandes, Marco Meineri, Matthijs Jan Hogervorst

Quantum Field Theories (QFTs) in Anti-de Sitter (AdS) spacetime are often strongly coupled when the radius of AdS is large, and few methods are available to study them. In this work, we develop a Hamiltonian truncation method to compute the energy spectrum ...

Springer Nature2021

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Anne-Clémence Corminboeuf, Zhaowen Dong, Jacob Terence Blaskovits

Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...

2021

Efficient ab initio semiclassical dynamics for linear and nonlinear electronic spectroscopy

Tomislav Begusic

Molecular spectroscopy is an essential experimental technique in both fundamental physical sciences and applied research. For example, electronic spectroscopy, in which light induces a change in the electronic state of a molecule, is a powerful tool for st ...

EPFL2021

Supercontinuum generation in silicon nitride (Si_3N_4) waveguides for middle infrared spectroscopy

Eirini Tagkoudi

The middle-infrared (mid-IR) spectral range hosts the most intense roto-vibrational absorption lines of many important molecules. Particularly, mid-IR spectroscopy constitutes a unique tool for identifying and quantifying molecular species through their mi ...

EPFL2021

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Ivano Tavernelli, Anne-Clémence Corminboeuf, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

Page 3 of 4

A novel hydrogenic spectroscopic technique for inferring the role of plasma-molecule interaction on power and particle balance during detached conditions

Basil Duval, Artur Perek, Kevin Henricus Annemarie Verhaegh, Mirko Wensing

IOP PUBLISHING LTD2021