Publications associées à Théorie de l'orbitale moléculaire

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Ursula Röthlisberger, Elizabeth Claire Brunk

The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...

2015

Quantum description of a rotating and vibrating molecule

Jean-Philippe Ansermet, Sylvain Bréchet, François Reuse, Klaus Maschke

A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely quantum framework by ...

Springer Verlag2015

The Negligible Role of C-H Stretch Excitation in the Physisorption of CH4 on Pt(111)

Rainer Beck, Li Chen, Helen Jane Chadwick, Hirokazu Ueta

We report a molecular beam study of the effect of vibrational excitation on the physisorption of methane on a Pt(111) surface. Our experiments use a continuous molecular beam of CH4, prepared in its antisymmetic C-H stretch mode ν3 by infrared laser pumpin ...

American Chemical Society2015

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

Piotr De Silva

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and mole ...

American Institute of Physics2015

Tuning electronic correlations in transition metal pnictides: Chemistry beyond the valence count

Thorsten Schmitt, Joël Mesot, Elia Razzoli, Philipp Aebi

The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on iron-based pnictide superconductors. Here we use soft x-ray angle-resol ...

Amer Physical Soc2015

Polyphenylsilole multilayers - an insight from X-ray electron spectroscopy and density functional theory

Katharina Johanna Diller

We present a combined investigation by means of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy of condensed multilayers of two polyphenylsiloles, namely hexaphenylsilole (HPS) and tetraphenylsilol ...

Royal Society of Chemistry2015

Three-dimensional momentum-resolved electronic structure of 1T-TiSe2: A combined soft-x-ray photoemission and density functional theory study

Thorsten Schmitt, Helmuth Berger, Elia Razzoli, Philipp Aebi

1T-TiSe2 is a quasi-two-dimensional transition metal dichalcogenide, which exhibits a charge density wave transition at a critical temperature of similar to 200 K as well as low-temperature superconductivity induced by pressure or intercalation. The electr ...

Amer Physical Soc2015

Molecular screening of cancer-derived exosomes by surface plasmon resonance spectroscopy

Horst Vogel, Niels Erik Lion, Davide Demurtas, Luigino Grasso, Michel Prudent, Romain Wyss, Ashwin Thampi, Lorenz Weidenauer

We report on a generic method to detect and iden- tify the molecular profile of exosomes either derived from cultured cell lines or isolated from biofluids. Exosomes are nanovesicles shed by cells into their microenvironment and carry the molecular identit ...

Springer Heidelberg2015

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Théorie de l'orbitale moléculaire

Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Quantum description of a rotating and vibrating molecule

CDW and Similarity of the Mott Insulator-to-Metal Transition in Cuprates with the Gas-to-Liquid-Liquid Transition in Supercooled Water

The Negligible Role of C-H Stretch Excitation in the Physisorption of CH4 on Pt(111)

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

Tuning electronic correlations in transition metal pnictides: Chemistry beyond the valence count

Polyphenylsilole multilayers - an insight from X-ray electron spectroscopy and density functional theory

Three-dimensional momentum-resolved electronic structure of 1T-TiSe2: A combined soft-x-ray photoemission and density functional theory study

Molecular screening of cancer-derived exosomes by surface plasmon resonance spectroscopy

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Chattez avec Graph Search

Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Polyphenylsilole multilayers - an insight from X-ray electron spectroscopy and density functional theory

CDW and Similarity of the Mott Insulator-to-Metal Transition in Cuprates with the Gas-to-Liquid-Liquid Transition in Supercooled Water

Tuning electronic correlations in transition metal pnictides: Chemistry beyond the valence count

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

Three-dimensional momentum-resolved electronic structure of 1T-TiSe2: A combined soft-x-ray photoemission and density functional theory study

Quantum description of a rotating and vibrating molecule

The Negligible Role of C-H Stretch Excitation in the Physisorption of CH4 on Pt(111)

Molecular screening of cancer-derived exosomes by surface plasmon resonance spectroscopy