Lista de obras - David M Benoit - Dominio Público Uruguay

23-Electron Octahedral Molybdenum Cluster Complex [{Mo6I8}Cl6].

artículo científico publicado en 2017

A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: acetylene on Cu(001).

artículo científico publicado en 2013

Accurate total energies without self-consistency

artículo científico publicado en 2001

Amine Catalysis for the Organocatalytic Diboration of Challenging Alkenes.

artículo científico publicado en 2016

Analysis of rich inelastic electron tunneling spectra: case study of terthiophene on Au(111).

artículo científico publicado en 2013

Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies

scientific article published on 08 November 2011

Calculation of vibrational frequencies through a variational reduced-coupling approach.

artículo científico publicado en 2007

Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction

scientific article published on 01 June 2014

Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.

artículo científico publicado en 2011

Does cage quantum delocalisation influence the translation–rotational bound states of molecular hydrogen in clathrate hydrate?

artículo científico publicado en 2018

Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.

artículo científico publicado en 2006

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.

artículo científico publicado en 2009

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

artículo científico publicado en 2008

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

artículo científico publicado en 2010

Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme

artículo científico publicado en 2004

H-Densities: A New Concept for Hydrated Molecules

artículo científico publicado en 2000

H2, HD, and D2 in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

artículo científico publicado en 2019

Hybrid approach predicts a lower binding energy for benzene on water ice

artículo científico publicado en 2024

Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules

artículo científico publicado en 2018

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

artículo científico publicado en 2019

Mechanism of the S-->N isomerization and aquation of the thiocyanato pentaammine cobalt(III) ion

artículo científico publicado en 2000

Molecules in confinement in clusters, quantum solvents and matrices: general discussion

scientific article published on 01 December 2018

Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules.

artículo científico publicado en 2016

Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.

artículo científico publicado en 2016

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N2 in an Argon Environment: Clusters, Surfaces, and Matrices.

artículo científico publicado en 2017

Precise Chemical, Electronic, and Magnetic Structure of Binuclear Complexes Studied by Means of X-ray Spectroscopies and Theoretical Methods

Precise characterisation of isolated molecules: general discussion

scientific article published on 01 December 2018

Quantum dynamics of isolated molecules: general discussion

scientific article published on 01 December 2018

Rationalising the vibrational spectra of biomolecules using atomistic simulations.

artículo científico publicado en 2009

Saxitoxin and tetrodotoxin bioavailability increases in future oceans

scientific article published in 2019

Smolyak Algorithm Adapted to a System–Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions

artículo científico publicado en 2022

Structurally optimised BODIPY derivatives for imaging of mitochondrial dysfunction in cancer and heart cells

artículo científico publicado en 2016

Synthesis, structural characterization, experimental, and computational spectrophotometric studies of 8-quinolinyloxymethyphosphonate compounds

artículo científico publicado en 2006

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates.

artículo científico publicado en 2018

The first microsolvation step for furans: New experiments and benchmarking strategies

artículo científico publicado en 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

artículo científico publicado en 2018

The nature and role of the gold-krypton interactions in small neutral gold clusters

artículo científico publicado en 2015

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces ⬇️

artículo científico publicado el 10 de agosto de 2011

Towards an understanding of the vibrational spectrum of the neutral Au7 cluster

scientific article published on 20 December 2012

Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

artículo científico publicado en 2015

Vibrational Signature of a Single Water Molecule Adsorbed on Pt(111): Toward a Reliable Anharmonic Description

artículo científico publicado en 2015

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

artículo científico publicado en 2015

Vibrations of a single adsorbed organic molecule: anharmonicity matters!

scientific article published on 29 October 2010

Lista de obras de David M Benoit

23-Electron Octahedral Molybdenum Cluster Complex [{Mo6I8}Cl6].

A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: acetylene on Cu(001).

Accurate total energies without self-consistency

Amine Catalysis for the Organocatalytic Diboration of Challenging Alkenes.

Analysis of rich inelastic electron tunneling spectra: case study of terthiophene on Au(111).

Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies

Calculation of vibrational frequencies through a variational reduced-coupling approach.

Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction

Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.

Does cage quantum delocalisation influence the translation–rotational bound states of molecular hydrogen in clathrate hydrate?

Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme

H-Densities: A New Concept for Hydrated Molecules

H2, HD, and D2 in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

Hybrid approach predicts a lower binding energy for benzene on water ice

Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Mechanism of the S-->N isomerization and aquation of the thiocyanato pentaammine cobalt(III) ion

Molecules in confinement in clusters, quantum solvents and matrices: general discussion

Ocean acidification affects marine chemical communication by changing structure and function of peptide signalling molecules.

Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.

Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N2 in an Argon Environment: Clusters, Surfaces, and Matrices.

Precise Chemical, Electronic, and Magnetic Structure of Binuclear Complexes Studied by Means of X-ray Spectroscopies and Theoretical Methods

Precise characterisation of isolated molecules: general discussion

Quantum dynamics of isolated molecules: general discussion

Rationalising the vibrational spectra of biomolecules using atomistic simulations.

Saxitoxin and tetrodotoxin bioavailability increases in future oceans

Smolyak Algorithm Adapted to a System–Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions

Structurally optimised BODIPY derivatives for imaging of mitochondrial dysfunction in cancer and heart cells

Synthesis, structural characterization, experimental, and computational spectrophotometric studies of 8-quinolinyloxymethyphosphonate compounds

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates.

The first microsolvation step for furans: New experiments and benchmarking strategies

The furan microsolvation blind challenge for quantum chemical methods: First steps.

The nature and role of the gold-krypton interactions in small neutral gold clusters

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces ⬇️

Towards an understanding of the vibrational spectrum of the neutral Au7 cluster

Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

Vibrational Signature of a Single Water Molecule Adsorbed on Pt(111): Toward a Reliable Anharmonic Description

Vibrational anharmonicity of small gold and silver clusters using the VSCF method

Vibrations of a single adsorbed organic molecule: anharmonicity matters!