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

Related publications (39)

Application of Hagedorn wavepackets to chemical dynamics and spectroscopy

Accurate simulation of vibrationally resolved electronic (or vibronic) spectra requires not only an accurate evaluation of electronic structure but also a quantum mechanical treatment of nuclear motion. Solving the time-dependent Schrödinger equation (TDSE ...

EPFL2024

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Jiri Dolezal

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Amer Chemical Soc2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Probing Nanogap-Dependent Plasmonic Coupling in Gold Nanoparticle Superlattices by Scanning Tunneling Microscopy Induced Light Emission

Olivier Martin

Plasmonic nanogaps can support confined and enhanced electromagnetic fields. In this work, we use scanning tunneling microscopy-induced light emission (STM-LE) to study the localized surface plasmon resonance of gold nanoparticle superlattices, which consi ...

2024

[n]Cycloparaphenylenes as Compatible Fluorophores for Melt Electrowriting

Biranche Tandon

Fluorescent probes are an indispensable tool in the realm of bioimaging technologies, providing valuable insights into the assessment of biomaterial integrity and structural properties. However, incorporating fluorophores into scaffolds made from melt elec ...

Wiley-V C H Verlag Gmbh2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Functionalization of harmonic nanoparticles for drug release and multimodal imaging applications

Adrian Stefan Gheata

Cancer is among the leading causes of death worldwide, and as knowledge of the disease continues to grow there is an increasing interest towards precision medicine: more specifically towards the theranostics field, i.e the development of targeted molecular ...

EPFL2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

FLO:RE – A new floor system made of reused reinforced concrete and steel elements

Corentin Jean Dominique Fivet, Numa Joy Bertola, Maléna Bastien Masse, Célia Marine Küpfer

Carefully extracting reinforced concrete (RC) elements from soon-to-be demolished structures and reusing them as load-bearing components is an emerging circular low-carbon alternative to building new structures. As floor construction typically accounts for ...

IABSE2024

Terahertz emission from diamond nitrogen-vacancy centers

László Forró, Ferenc Simon

Coherent light sources emitting in the terahertz range are highly sought after for fundamental research and applications. Terahertz lasers rely on achieving population inversion. We demonstrate the generation of terahertz radiation using nitrogen-vacancy c ...

Amer Assoc Advancement Science2024

Field-induced bound-state condensation and spin-nematic phase in SrCu2(BO3)2 revealed by neutron scattering up to 25.9 T

Henrik Moodysson Rønnow, Frédéric Mila, Bruce Normand, Jian Rui Soh, Ellen Fogh, Mithilesh Nayak, Alexandra Angeline Turrini

In quantum magnetic materials, ordered phases induced by an applied magnetic field can be described as the Bose-Einstein condensation (BEC) of magnon excitations. In the strongly frustrated system SrCu2(BO3)(2), no clear magnon BEC could be observed, point ...

Nature Portfolio2024

Valence can control the nonexponential viscoelastic relaxation of multivalent reversible gels

Hugo Camille Valentin Le Roy

Gels made of telechelic polymers connected by reversible cross-linkers are a versatile design platform for biocompatible viscoelastic materials. Their linear response to a step strain displays a fast, near-exponential relaxation when using low-valence cros ...

Amer Assoc Advancement Science2024

Organometallic Ir(iii) complexes: post-synthetic modification, photophysical properties and binuclear complex construction

Anastasia Gitlina

Two methods of post-synthetic modification (Suzuki coupling and CuAAC click-reaction) were applied to Ir(iii) complexes Ir((CN)-N-)(2)(NN)-N- to provide the second highly selective donor site. One family of functionalized complexes was used to d ...

2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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

Structure, heat capacity and Raman spectra of Ba2MgWO6 single crystals grown in BaCl2-MgCl2 flux

Henrik Moodysson Rønnow, Ivica Zivkovic, Richard Gaal, Wen Hua Bi, Jana Pásztorová

We present a new method of Ba2MgWO6 single crystal synthesis that allows to grow larger crystals using a BaCl2 and MgCl2 flux. Difficulties to grow single crystals of a size suitable for macroscopic material property measurements caused the majority of cha ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2023

Combined Passive and Active Ultrasonic Stress Wave Monitoring of UHPFRC Properties on a Structural Level

Eugen Brühwiler, Numa Joy Bertola, Thomas Schumacher

Ultra-High-Performance Fiber-Reinforced Cementitious Composite (UHPFRC) is becoming popular in designing lightweight and durable structures. UHPFRC structural elements remain crack-free and waterproof under service conditions, significantly improving durab ...

2023

Progress and prospects in nonlinear extreme-ultraviolet and X-ray optics and spectroscopy

Majed Chergui

Free-electron lasers and high-harmonic-generation table-top systems are new sources of extreme-ultraviolet to hard X-ray photons, providing ultrashort pulses that are intense, coherent and tunable. They are enabling a broad range of nonlinear optical and s ...

NATURE PORTFOLIO2023