D. Benoit

发表

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

M. Prakash, M. Hochlaf, Kévin Mathivon, 2014, Physical chemistry chemical physics : PCCP.

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.

P. Felker, D. Benoit, D. Lauvergnat, 2019, The Journal of chemical physics.

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

D. Benoit, D. Lauvergnat, A. Powers, 2018, The Journal of chemical physics.

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

D. Benoit, D. Lauvergnat, Y. Scribano, 2018, Faraday discussions.

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

D. Benoit, 2006, The Journal of chemical physics.

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

Leif C. Kröger, F. Neese, K. Leonhard, 2020, The Journal of chemical physics.

In regards to molybdenum cluster complexes , compounds containing cluster anions

N. Kuratieva, O. Efremova, Yuri A. Vorotnikov, 2017 .

Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters

D. Clary, D. Benoit, 2000 .

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

D. Benoit, L. Mancera, 2013, Physical chemistry chemical physics : PCCP.

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

Alex Brown, D. Benoit, P. Roy, 2011, The Journal of chemical physics.

Vibrations of a single adsorbed organic molecule: anharmonicity matters!

P. Ziemann, D. Benoit, B. Koslowski, 2011, Physical chemistry chemical physics : PCCP.

Rationalising the vibrational spectra of biomolecules using atomistic simulations.

D. Benoit, 2009, Frontiers in bioscience.

An alternative methodology to assess the quality of empirical potentials for small gold clusters

D. Benoit, L. Mancera, 2015 .

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

Yohann Scribano, David M. Benoit, D. Benoit, 2008 .

The vibrational signatures of polyaromatic hydrocarbons on an ice surface

D. Benoit, Victoria H J Clark, 2019, Proceedings of the International Astronomical Union.

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

P. Ziemann, D. Benoit, S. Chulkov, 2013, The Review of scientific instruments.

Ocean Acidification Amplifies the Olfactory Response to 2-Phenylethylamine: Altered Cue Reception as a Mechanistic Pathway?

J. Hardege, D. Benoit, Paula Schirrmacher, 2020, Journal of Chemical Ecology.

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

D. Benoit, 2008, The Journal of chemical physics.

Diffusion Monte Carlo simulations of methanol–water clusters

D. Clary, D. Benoit, Jaime L Iosue, 1999 .

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

Leif C. Kröger, F. Neese, K. Leonhard, 2018, The Journal of chemical physics.

A pathway to accurate potential energy curves on NISQ devices

D. Benoit, F. Benfenati, R. Ward, 2022, 2209.11176.

Spectroscopic, Structural and Theoretical Investigation of Alkenyl Ruthenium Complexes Supported by Sulfur–Nitrogen Mixed‐Donor Ligands

D. Benoit, D. Tocher, J. Wilton‐Ely, 2006 .

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

M. Hochlaf, D. Benoit, M. M. Al-Mogren, 2015, Physical chemistry chemical physics : PCCP.

Conjugated, rod-like viologen oligomers: Correlation of oligomer length with conductivity and photoconductivity

Charlotte J. Eling, O. Efremova, B. Greenland, 2018, Synthetic Metals.

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

P. Ziemann, A. Meyering, D. Benoit, 2011 .

Bn2DT3A, a Chelator for 68Ga Positron Emission Tomography: Hydroxide Coordination Increases Biological Stability of [68Ga][Ga(Bn2DT3A)(OH)]−

D. Benoit, S. Archibald, P. Hermann, 2022, Inorganic chemistry.

Quantum Simulation of Phenol−Water Clusters

D. Clary, D. Benoit, 2000 .

The synthesis of unsymmetrically N-substituted chiral 1,4,7-triazacyclononanes.

D. Benoit, M. Watkinson, M. Motevalli, 2004, Organic & biomolecular chemistry.

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

Ahai Chen, D. Benoit, D. Lauvergnat, 2022, Journal of chemical theory and computation.

Intermolecular rovibrational bound states of H2O H2 dimer from a MultiConfiguration Time Dependent Hartree approach

R. Dawes, D. Benoit, F. Gatti, 2019, Chemical Physics Letters.

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.

P. Felker, D. Benoit, D. Lauvergnat, 2019, The Journal of chemical physics.

Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones

D. Benoit, Sameer Chavda, J. Eames, 2011 .

C–H⋯O Hydrogen bonding induced conformation of (S,S)-1,3-benzenedisulfonyl bis[(4S)-4-(ethyl ester)-oxazolidin-2-one]

D. Benoit, M. Motevalli, J. Eames, 2005 .

On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one

D. Benoit, M. Motevalli, J. Eames, 2008 .

Novel Ylidic Phosphoryl Compounds from Halogenated Furan-2,5-Diones with Trivalent Phosphorus Esters: Application of this Approach to New Trisphosphonates Containing a Geminal Bisphosphonate Unit

D. Benoit, D. Griffiths, P. Duncanson, 2014 .

Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.

N. Kuratieva, O. Efremova, K. Brylev, 2016, Dalton Transactions.

Amine Catalysis for the Organocatalytic Diboration of Challenging Alkenes.

D. Benoit, Amadeu Bonet, Angelica Balanta, 2016, Chemistry.

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

Mark Lorch, M. Lorch, D. Benoit, 2017, Journal of chemical theory and computation.

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

J. Hardege, M. Lorch, D. Benoit, 2016, Global change biology.

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

D. Benoit, L. Mancera, 2016, Physical chemistry chemical physics : PCCP.

Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion

D. Clary, D. Benoit, 1999 .

Short- and Medium-Term Exposure to Ocean Acidification Reduces Olfactory Sensitivity in Gilthead Seabream

J. Hardege, D. Benoit, P. Hubbard, 2019, Front. Physiol..

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

N. Kuratieva, O. Efremova, Yuri A. Vorotnikov, 2018, Inorganic chemistry.

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

D. Benoit, S. Chulkov, 2013, The Journal of chemical physics.

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

D. Benoit, L. Mancera, 2015, The journal of physical chemistry. A.

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

Yohann Scribano, D. Benoit, B. Madebène, 2011, Beilstein journal of nanotechnology.

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

Yohann Scribano, D. Benoit, D. Lauvergnat, 2010, The Journal of chemical physics.

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

D. Benoit, Y. Scribano, 2007, The Journal of chemical physics.

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

M. Hochlaf, D. Benoit, M. M. Al-Mogren, 2017, The journal of physical chemistry. A.

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

D. Benoit, 2015, The journal of physical chemistry. A.

A Large-scale Approach to Modeling Molecular Biosignatures: The Diatomics

B. Gibson, D. Benoit, M. Pignatari, 2021, The Astrophysical Journal.

The structure of the melamine–cyanuric acid co-crystal

D. Benoit, J. Armstrong, T. Prior, 2013 .

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

D. Benoit, D. Domin, Dominik Domin, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2

D. Clary, S. Price, D. Benoit, 2000 .

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

Jennifer F. Wallis, D. Benoit, C. Cawthorne, 2016, Chemical communications.

Stark Effect Control of the Scattering Properties of Plasmonic Nanogaps Containing an Organic Semiconductor

D. Benoit, A. Adawi, J. Bouillard, 2022, ACS Applied Optical Materials.

The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart.

M. Goddard, M. Wade, A. Matsakas, 2019, International journal of cardiology.

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

D. Benoit, Inga Respondek, David M. Benoit, 2009, The Journal of chemical physics.

Density-functional-theory-based study of the dehydroxylation behavior of aluminous dioctahedral 2:1 layer-type clay minerals

P. Coveney, D. Benoit, S. Stackhouse, 2004 .

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study.

A. Gross, D. Benoit, T. Markert, 2009, Physical chemistry chemical physics : PCCP.

H-densities: a new concept for hydrated molecules.

D. Clary, T. van Mourik, D. Benoit, 2000, Accounts of chemical research.

Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study

D. Benoit, N. Komiha, K. Mahjoubi, 2016 .

Theoretical Study of the CO2 Adsorption by Zeolitic Imidazolate Frameworks (ZIFs)

D. Benoit, N. Komiha, H. A. E. Makarim, 2017 .

SHORT COMMUNICATION The inhibitory subunit of cardiac troponin (cTnI) is modified by arginine methylation in the human heart

M. Wade, A. Matsakas, D. Benoit, 2019 .

Saxitoxin and tetrodotoxin bioavailability increases in future oceans

J. Hardege, D. Benoit, A. Algar, 2019, bioRxiv.

Octahedral molybdenum cluster complexes with aromatic sulfonate ligands.

N. Kuratieva, O. Efremova, K. Brylev, 2016, Dalton transactions.

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

D. Benoit, David M Benoit, 2004, The Journal of chemical physics.