List of works - Valérie Brenner

A theoretical and experimental case study of the hydrogen bonding predilection of S-methylcysteine

scientific article

An intraresidue H-bonding motif in selenocysteine and cysteine, revealed by gas phase laser spectroscopy and quantum chemistry calculations

scientific article published on 11 September 2020

Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe.

scientific article published on 15 November 2011

CC2 Benchmark for Models of Phenylalanine Protein Chains: 0-0 Transition Energies and IR Signatures of the ππ* Excited State

scientific article published on 31 December 2019

Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?

scientific article published on 01 July 2002

Chirality-controlled formation of beta-turn secondary structures in short peptide chains: gas-phase experiment versus quantum chemistry.

scientific article published in January 2007

Conformation control through concurrent N–H⋯S and N–H⋯OC hydrogen bonding and hyperconjugation effects

scientific article

Conformational analysis by UV spectroscopy: the decisive contribution of environment-induced electronic Stark effects

scientific article

Direct spectroscopic evidence of hyperconjugation unveils the conformational landscape of hydrazides

scientific article

Effects of complexation with sulfuric acid on the photodissociation of protonated Cinchona alkaloids in the gas phase

scientific article published on 01 July 2019

Electronic Stark Effect in Isolated Ion Pairs

scientific article published on 21 November 2019

Exciplexes or ground state complexes of (dibenzoylmethanato)boron difluoride and benzene derivatives? A study of their optical properties revisited via liquid state investigations and structure calculations

scientific article published on 01 June 2006

Far/Mid-Infrared Signatures of Solvent–Solute Interactions in a Microhydrated Model Peptide Chain

Gas-Phase Spectroscopic Signatures of Carboxylate-Li(+) Contact Ion Pairs: New Benchmarks For Characterizing Ion Pairing in Solution

scientific article

Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

scientific article published on 12 April 2019

Infrared study on hydrogen chloride complexed with allene.

scientific article published in April 2010

Intramolecular recognition in a jet-cooled short peptide chain: gamma-turn helicity probed by a neighbouring residue

scientific article published on 20 June 2007

Intrinsic Folding Proclivities in Cyclic β-Peptide Building Blocks: Configuration and Heteroatom Effects Analyzed by Conformer-Selective Spectroscopy and Quantum Chemistry.

scientific article published on 25 September 2015

Intrinsic folding of the cysteine residue: competition between folded and extended forms mediated by the -SH group

scientific article published on 01 September 2020

Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent**

scientific article

Local NH-π interactions involving aromatic residues of proteins: influence of backbone conformation and ππ* excitation on the π H-bond strength, as revealed from studies of isolated model peptides

scientific article

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods

scientific article published on 01 May 2018

Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

N-H⋯X interactions stabilize intra-residue C5 hydrogen bonded conformations in heterocyclic α-amino acid derivatives

scientific article

New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: from ab initio to molecular dynamics.

scientific article published in May 2006

Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution

scientific article published on 01 February 2014

On the near UV photophysics of a phenylalanine residue: conformation-dependent ππ* state deactivation revealed by laser spectroscopy of isolated neutral dipeptides

scientific article

On the turn-inducing properties of asparagine: the structuring role of the amide side chain, from isolated model peptides to crystallized proteins.

scientific article published on 19 January 2018

Rationalizing the diversity of amide-amide H-bonding in peptides using the natural bond orbital method

scientific article published on 01 November 2019

Rovibrational laser jet-cooled spectroscopy of SF-rare gas complexes in the ν region of SF

scientific article published on 01 November 2018

Secondary Structures in Phe-Containing Isolated Dipeptide Chains: Laser Spectroscopy vs Quantum Chemistry.

scientific article

Spectroscopic evidence for the formation of helical structures in gas-phase short peptide chains

scientific article published on 27 May 2007

Unraveling the mechanisms of nonradiative deactivation in model peptides following photoexcitation of a phenylalanine residue

scientific article published on 10 December 2012

List of works by Valérie Brenner

A theoretical and experimental case study of the hydrogen bonding predilection of S-methylcysteine

An intraresidue H-bonding motif in selenocysteine and cysteine, revealed by gas phase laser spectroscopy and quantum chemistry calculations

Assessment of density functional theory for bonds formed between rare gases and open-shell atoms: a computational study of small molecules containing He, Ar, Kr and Xe.

CC2 Benchmark for Models of Phenylalanine Protein Chains: 0-0 Transition Energies and IR Signatures of the ππ* Excited State

Can we understand the different coordinations and structures of closed-shell metal cation-water clusters?

Chirality-controlled formation of beta-turn secondary structures in short peptide chains: gas-phase experiment versus quantum chemistry.

Conformation control through concurrent N–H⋯S and N–H⋯OC hydrogen bonding and hyperconjugation effects

Conformational analysis by UV spectroscopy: the decisive contribution of environment-induced electronic Stark effects

Direct spectroscopic evidence of hyperconjugation unveils the conformational landscape of hydrazides

Effects of complexation with sulfuric acid on the photodissociation of protonated Cinchona alkaloids in the gas phase

Electronic Stark Effect in Isolated Ion Pairs

Exciplexes or ground state complexes of (dibenzoylmethanato)boron difluoride and benzene derivatives? A study of their optical properties revisited via liquid state investigations and structure calculations

Far/Mid-Infrared Signatures of Solvent–Solute Interactions in a Microhydrated Model Peptide Chain

Gas-Phase Spectroscopic Signatures of Carboxylate-Li(+) Contact Ion Pairs: New Benchmarks For Characterizing Ion Pairing in Solution

Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Infrared study on hydrogen chloride complexed with allene.

Intramolecular recognition in a jet-cooled short peptide chain: gamma-turn helicity probed by a neighbouring residue

Intrinsic Folding Proclivities in Cyclic β-Peptide Building Blocks: Configuration and Heteroatom Effects Analyzed by Conformer-Selective Spectroscopy and Quantum Chemistry.

Intrinsic folding of the cysteine residue: competition between folded and extended forms mediated by the -SH group

Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent**

Local NH-π interactions involving aromatic residues of proteins: influence of backbone conformation and ππ* excitation on the π H-bond strength, as revealed from studies of isolated model peptides

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods

Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

N-H⋯X interactions stabilize intra-residue C5 hydrogen bonded conformations in heterocyclic α-amino acid derivatives

New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: from ab initio to molecular dynamics.

Non-radiative relaxation of UV photoexcited phenylalanine residues: probing the role of conical intersections by chemical substitution

On the near UV photophysics of a phenylalanine residue: conformation-dependent ππ* state deactivation revealed by laser spectroscopy of isolated neutral dipeptides

On the turn-inducing properties of asparagine: the structuring role of the amide side chain, from isolated model peptides to crystallized proteins.

Rationalizing the diversity of amide-amide H-bonding in peptides using the natural bond orbital method

Rovibrational laser jet-cooled spectroscopy of SF-rare gas complexes in the ν region of SF

Secondary Structures in Phe-Containing Isolated Dipeptide Chains: Laser Spectroscopy vs Quantum Chemistry.

Spectroscopic evidence for the formation of helical structures in gas-phase short peptide chains

Unraveling the mechanisms of nonradiative deactivation in model peptides following photoexcitation of a phenylalanine residue