Concept

Méthode ab initio de chimie quantique

Publications associées (445)

Role of sulfur in BaVS3 probed by S K-edge absorption spectroscopy

We show that the quasi-1D behavior of BaVS3 can be understood analyzing the X-ray absorption near edge spectra at the sulfur K edge. Linear dichroism experiments, analyzed with the help of ab initio calculations, reveal two strong and polarization dependen ...

Elsevier Science Bv2015

First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Aqueous electrophilic reactions are broadly important in environmental chemistry, but the thermodynamic equilibrium constants, rate constants, and mechanisms describing these reactions are often difficult to determine by experiment. Here we report on our e ...

2015

Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy

We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model, and represents an extension of our previously developed pol ...

Amer Chemical Soc2015

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb, Brijesh Kumar Mishra

During ozonation of drinking water, the fungicide metabolite NN-dimethyIsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical ...

Amer Chemical Soc2015

Analysis of computational models for an accurate study of electronic excitations in GFP

Using the chromophore of the green fluorescent protein (GFP), the performance of a hybrid RI-CC2/polarizable embedding (PE) model is tested against a quantum chemical cluster approach. Moreover, the effect of the rest of the protein environment is studied ...

Royal Soc Chemistry2015

Timescales of N-H bond dissociation in pyrrole: a nonadiabatic dynamics study

Antonio Prlj, Momir Malis

The excitation wavelength dependent photodynamics of pyrrole are investigated by nonadiabatic trajectory-surface-hopping dynamics simulations based on time dependent density functional theory (TDDFT) and the algebraic diagrammatic construction method to th ...

Royal Soc Chemistry2015

Structure and Properties of Precursor/Successor Complex and Transition State of the FeCl2+/Fe2+ Electron Self-Exchange Reaction via the Inner-Sphere Pathway

François Rotzinger

The electron self-exchange reaction FeCl(OH2)(5)(2+) + Fe(OH2)(6)(2+) -> Fe(OH2)(6)(2+) + FeCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum chemical methods. Geometry and vibrational frequencies of the precursor/succe ...

American Chemical Society2015

Interplay between spin-orbit coupling and crystal-field effect in topological insulators

Oleg Yazyev, Hyungjun Lee

Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO- ...

Iop Publishing Ltd2015

Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

We employ state-selective triple-resonance vibrational overtone spectroscopy for a direct measurement of the lowest dissociation energy, Do, in the (H2O)-O-18 molecule. The measured value of 41 154.22 +/- 0.25 cm(-1) is in an excellent agreement with that, ...

Elsevier2015

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

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