Erick Fredj

Terahertz spectroscopy and imaging – Modern techniques and applications

GLYCAM06: A generalizable biomolecular force field. Carbohydrates

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Raman and IR spectroscopy of manganese superoxide dismutase, a pathology biomarker

Quantum dynamics following electron photodetachment in the Ift-Ar2 complex. How good are the new separable and non-separable simulation methods?

Surface-Enhanced Raman Scattering Captures Conformational Changes of Single Photoactive Yellow Protein Molecules under Photoexcitation

Computer Simulation of Liquids

Energetics and Dynamics of Enzymatic Reactions

Tripeptides Adopt Stable Structures in Water. A Combined Polarized Visible Raman, FTIR, and VCD Spectroscopy Study

The interaction of water with solid surfaces: fundamental aspects revisited

A QM/MM Direct Dynamics Trajectory Investigation of Trimethylene Decomposition in an Argon Bath

Surface-Enhanced Raman Spectroscopy for Bioanalysis: Reliability and Challenges

Terahertz Spectra and Normal Mode Analysis of the Crystalline VA Class Dipeptide Nanotubes

Computation of the Electronic and Spectroscopic Properties of Carbohydrates Using Novel Density Functional and Vibrational Self-Consistent Field Methods

The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets

On the Adequacy of Mixed Quantum-Classical Dynamics in Condensed Phase Systems

Direct scattering and trapping–desorption of large water clusters from graphite

Superoxide Ion: Generation and Chemical Implications

TIME-DEPENDENTQUANTUMMETHODS FORLARGESYSTEMS

Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

Permutationally invariant potential energy surfaces in high dimensionality

Hierarchical Singular Value Decomposition of Tensors

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

Anharmonic Vibrational Calculations Modeling the Raman Spectra of Intermediates in the Photoactive Yellow Protein (PYP) Photocycle

Vibrational Spectroscopy of Peptides and Peptide−Water Complexes:  Anharmonic Coupled-Mode Calculations

Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters

Quantum mechanical simulations of inelastic scattering in collisions of large clusters: Ar+(H2O)11

Quantum dynamics of large polyatomic systems using classical separable potentials

Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: testing improved semiempirical potentials for biological molecules

Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method