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Quantum Mechanical Investigations on the Role of Neutral and Negatively Charged Enamine Intermediates in Organocatalyzed Reactions
Research output: Contribution to journal › Article
Theoretical investigation of raman optical activity signatures of Tröger's base
Research output: Contribution to journal › Article
Quantum vacuum photon modes and superhydrophobicity
Research output: Contribution to journal › Article
Comparison of Reduced Point Charge Models of Proteins: Molecular Dynamics Simulations of Ubiquitin
Research output: Contribution to journal › Article
Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals
Research output: Contribution to journal › Article
Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium-enamine conversion in a proline-catalyzed reaction
Research output: Contribution to journal › Article
Effect of the phosphatidylcholine on the dynamical properties of the µ opioid receptor
Research output: Contribution to conference › Poster
Multi-objective genetic algorithm for the optimization of a flat-plate solar thermal collector
Research output: Contribution to journal › Article
Improving the second-order nonlinear optical response of fluorescent proteins: The symmetry argument
Research output: Contribution to journal › Article
Elucidating Batch-to-Batch Variation Caused by Homocoupled Side Products in Solution-Processable Organic Solar Cells
Research output: Contribution to journal › Article
Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of γAl2O3: Chapitre 11
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter (peer-reviewed)
Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis
Research output: Contribution to journal › Article
Modeling additive color effect in natural photonic polycrystals using the layer homogenization method: The case of the diamond weevil
Research output: Contribution to journal › Article
How conducting 2D materials overlayer modify the Brewster angle of a substrate?
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives
Research output: Contribution to journal › Article
Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory
Research output: Contribution to journal › Article
Layer Homogenization Method for Modeling Additive Color Effect in Natural Photonic Polycrystals --- The Case of Entimus imperialis Weevil
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions
Research output: Contribution to journal › Article
Reintroducing Environmental Change Drivers in Biodiversity–Ecosystem Functioning Research
Research output: Contribution to journal › Article
Theoretical insight into the inelastic electron tunneling spectra of an anil derivative
Research output: Contribution to journal › Article
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models
Research output: Contribution to journal › Article
Comment: "Generalized Formula for the Electric Tunnel Effect between Similar Electrodes Separated by a Thin Insulating Film" [J. Appl. Phys. 34, 1793 (1963)]
Research output: Contribution to journal › Comment/debate
Assigning the stereochemistry of syn and anti β-trimethylsiloxy-α-trimethylsilyl alkanoic acid silyl esters using GIAO 1H NMR chemical shift calculations
Research output: Contribution to journal › Article
Plasmon spectroscopy and imaging of individual gold nanodecahedra: A combined optical microscopy, cathodoluminescence, and electron energy-loss spectroscopy study
Research output: Contribution to journal › Article
Challenging compounds for calculating hyperpolarizabilities: P-quinodimethane derivatives
Research output: Contribution to journal › Article
Influence des lipides sur les propriétés dynamiques du récepteur aux opioïdes µ
Research output: Contribution to conference › Poster
Theoretical Investigation of the Mechanism of an Iminium-Enamine Conversion in a Proline-Catalyzed Aldol Reaction Using the ReaxFF Reacting Force Field
Research output: Contribution to journal › Article
Electron correlation effects on the first hyperpolarizability of push-pull-π-conjugated systems
Research output: Contribution to journal › Article
Implementation in the Pyvib2 program of the localized mode method and application to a helicene
Research output: Contribution to journal › Article
Theoretical investigation of vibrational sum-frequency generation signatures of functionalized H-Si(111)
Research output: Contribution to journal › Article
Genetic algorithms used for the optimization of light-emitting diodes and solar thermal collectors
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
On the Modularity of the Intrinsic Flexibility of the μ Opioid Receptor: A Computational study
Research output: Contribution to journal › Article
Numerical differentiation method to calculate molecular properties at ground and excited states - Application to Julolidinemalononitrile
Research output: Contribution to journal › Article
Effects of molecular charge density polarization on Χ(1) and Χ(2): A computational study of 2-methyl-4-nitroaniline (MNA) and 4-(N,N-dimethylamino) -3-acetamidonitrobenzene (DAN)
Research output: Contribution to journal › Article
Ultralocal modification of surface plasmons properties in silver nanocubes
Research output: Contribution to journal › Article
Faraday Effect in Stacks of Aromatic Molecules
Research output: Contribution to journal › Article
The Fourier Space Restricted Hartree-Fock Method for the Electronic Structure Calculation of One-Dimensionally Periodic Systems
Research output: Contribution to journal › Article
Methanol Carbonylation and Oxidative Carbonylation over Alkaline Earth and Transition Metal Zeolites: Recent Research Report, Proceedings of the “17th International Zeolite Conference” 3, P-2.1-04
Research output: Contribution to conference › Paper
Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
N-acyl-dithieno[3,2-b2',3'-d]pyrrole-based low bandgap copolymers affording improved open-circuit voltages and efficiencies in polymer solar cells
Research output: Contribution to journal › Article
Localized state and charge transfer in nitrogen-doped graphene
Research output: Contribution to journal › Article
Charge Density Distributions Derived from Smoothed Electrostatic Potential Functions: Design of Protein Reduced Point Charge Models
Research output: Contribution to journal › Article
The combined effects of biotic and abiotic stress on species richness and connectance
Research output: Contribution to journal › Article
From carbon atom to graphene on cu(111): An ab-initio study
Research output: Contribution to journal › Article
Active magnetoplasmonic split-ring/ring nanoantennas
Research output: Contribution to journal › Article
Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules
Research output: Contribution to journal › Article
Enhanced open-circuit voltage in polymer solar cells by dithieno[3,2-b:2′,3′-d]pyrrole N-acylation
Research output: Contribution to journal › Article
The role of geometry in nanoscale rectennas for rectification and energy conversion
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Reference molecules for nonlinear optics: A joint experimental and theoretical investigation
Research output: Contribution to journal › Article
How the second-order nonlinear optical response of the collagen triple helix appears: A theoretical investigation
Research output: Contribution to journal › Article
Investigating the first hyperpolarizability of liquid carbon tetrachloride
Research output: Contribution to journal › Article
Electronic interaction between nitrogen atoms in doped graphene
Research output: Contribution to journal › Article
Multiscale Design of Coarse-Grained Elastic Network-Based Potentials for the μ Opioid Receptor
Research output: Contribution to journal › Article
Beta sheets with a twist: The conformation of helical polyisocyanopeptides determined by using vibrational circular dichroism
Research output: Contribution to journal › Article
Design of an ultra-broadband super absorbing plasmonic metamaterials
Research output: Contribution to journal › Article
Morphological tunability of the plasmonic response: From hollow gold nanoparticles to gold nanorings
Research output: Contribution to journal › Article
ZIF-8 as Nonlinear Optical Material: Influence of Structure and Synthesis
Research output: Contribution to journal › Article
Fluorination as an effective tool to increase the open-circuit voltage and charge carrier mobility of organic solar cells based on poly(cyclopenta[2,1-b:3,4-b′]dithiophene-alt-quinoxaline) copolymers
Research output: Contribution to journal › Article
Origin of the surface-induced first hyperpolarizability in the C 60/SiO2 system: SCC-DFTB insight
Research output: Contribution to journal › Article
Multiscale simulations of the early stages of the growth of graphene on copper
Research output: Contribution to journal › Article
Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules
Research output: Contribution to journal › Article
Efficient modal-expansion discrete-dipole approximation: Application to the simulation of optical extinction and electron energy-loss spectroscopies
Research output: Contribution to journal › Article
Combined experimental-theoretical NMR study on 2,5-bis(5-aryl-3- hexylthiophen-2-yl)-thiazolo[5,4-d]thiazole derivatives for printable electronics
Research output: Contribution to journal › Article
Unraveling the Concerted Reaction Mechanism of the Noncatalyzed Mukaiyama Reaction between C,O,O‐Tris(trimethylsilyl)ketene Acetal and Aldehydes Using Density Functional Theory
Research output: Contribution to journal › Article
Evaluation of the Linear and Second-Order NLO Properties of Molecular Crystals within the Local Field Theory: Electron Correlation Effects, Choice of XC Functional, ZPVA Contributions, and Impact of the Geometry in the Case of 2-Methyl-4-nitroaniline: Electron correlation effects, choice of XC functional, ZPVA contributions, and impact of the geometry in the case of 2-methyl-4-nitroaniline
Research output: Contribution to journal › Article
Growth of nitrogen-doped graphene on copper: Multiscale simulations
Research output: Contribution to journal › Article
Inelastic electron tunneling of C60 on gold surfaces from first-principles calculations
Research output: Contribution to journal › Article
Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter (peer-reviewed)
Linear and second-order nonlinear optical properties of ionic organic crystals
Research output: Contribution to journal › Article
Effect of the lipidic membrane composition on the dynamical properties of the µ opioid receptor
Research output: Contribution to conference › Poster
Reduced point charge models of proteins: Assessment based on molecular dynamics simulations
Research output: Contribution to journal › Article
A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability
Research output: Contribution to journal › Article
Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: Relationships with their aromaticity/antiaromaticity
Research output: Contribution to journal › Article
PPV Polymerization through the Gulch Route: Diradical Character of Monomers
Research output: Contribution to journal › Article
Functionalized dithienylthiazolo[5, 4-d]thiazoles for solution-processable organic field-effect transistors
Research output: Contribution to journal › Article
Influence of Earth's shadowing effects on space debris stability
Research output: Contribution to journal › Article
Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex
Research output: Contribution to journal › Article
Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)
Research output: Contribution to journal › Article
Evaluation of the molecular static and dynamic first hyperpolarizabilities
Research output: Contribution to journal › Article
Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics
Research output: Contribution to journal › Article
Comparison of Coarse-Grain and All-Atom Methods for the Study of µ Opioid Receptor
Research output: Contribution to conference › Poster
A fair comparison between ultrathin crystalline-silicon solar cells with either periodic or correlated disorder inverted pyramid textures
Research output: Contribution to journal › Article
Highly inclined and eccentric massive planets: II. Planet-planet interactions during the disc phase
Research output: Contribution to journal › Article
The two-body interaction potential in the STF tensor formalism: An application to binary asteroids
Research output: Contribution to journal › Article
Metamaterials for ultra-broadband super absorbers based on plasmon hybridization
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Long-range interactions between substitutional nitrogen dopants in graphene: Electronic properties calculations
Research output: Contribution to journal › Article
Transport regimes in nitrogen-doped carbon nanotubes: Perfect order, semi-random, and random disorder cases
Research output: Contribution to journal › Article
UV to near-infrared broadband pyramidal absorbers via a genetic algorithm optimization approach
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Nonlinear optical molecular switches for alkali ion identification
Research output: Contribution to journal › Article
Nanoscale devices for rectification of high frequency radiation from the infrared through the visible: a new approach
Research output: Contribution to journal › Article
Dependence of the Raman spectrum characteristics on the number of layers and stacking orientation in few-layer graphene
Research output: Contribution to journal › Article
Classical and quantum responsivities of geometrically asymmetric metal-vacuum-metal junctions used for the rectification of infrared and optical radiations
Research output: Contribution to journal › Article
Synthetic, Optical and Theoretical Study of Alternating Ethylenedioxythiophene–Pyridine Oligomers: Evolution from Planar Conjugated to Helicoidal Structure towards a Chiral Configuration
Research output: Contribution to journal › Article
Smoothed Gaussian Molecular Fields: An Evaluation of Molecular Alignment Problems
Research output: Contribution to journal › Article
Design and applications of reduced point charge models of proteins
Research output: Contribution to conference › Poster
Optimized absorption of solar radiations in nano-structured thin films of crystalline silicon via a genetic algorithm
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Theoretical investigation of curved π-conjugated fullerene flakes: open-shell character, aromaticity, and third-order nonlinear optical property
Research output: Contribution to journal › Article
Second-order nonlinear optical responses of heptahelicene and heptathiahelicene derivatives
Research output: Contribution to journal › Article
Plasmonic device using backscattering of light for enhanced gas and vapour sensing
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Polymorphic and Isomorphic Cocrystals of a N-Salicylidene-3-aminopyridine with Dicarboxylic Acids: Tuning of Solid-State Photo- and Thermochromism
Research output: Contribution to journal › Article
Oxide Clusters as Source of the Third Oxygen Atom for the Formation of Carbonates in Alkaline Earth Dehydrated Zeolites
Research output: Contribution to journal › Article
Theoretical Modeling of Carbonate Formation in Dehydrated Alkaline Earth Zeolites
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Learning Multiple Conflicting Tasks with Artificial Evolution
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter (peer-reviewed)
Neural Networks Learning: Some Preliminary Results on Heuristic Methods and Applications
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Third-order nonlinear optical properties of one-dimensional open-shell molecular aggregates composed of phenalenyl radicals
Research output: Contribution to journal › Article
Predicting links in ego-networks using temporal information
Research output: Contribution to journal › Article
Electronic Band Structure of Helical Polyisocyanides
Research output: Contribution to journal › Article
Application of the Inverse Monte-Carlo Coarse-Graining Method to DNA Systems
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
On the Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modeling Approaches
Research output: Contribution to conference › Poster
Modeling of structural, energetic, and dynamic properties of few-atom silver clusters embedded in polynucleotide strands by using molecular dynamics
Research output: Contribution to journal › Article
A possible mechanism to explain the lack of binary asteroids among the Plutinos
Research output: Contribution to journal › Article
Nanostructured cocrystals of a borazine with [60]fullerene
Research output: Contribution to journal › Article
Robust electromagnetic absorption by graphene/polymer heterostructures
Research output: Contribution to journal › Article
Pigment violet 19-a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution
Research output: Contribution to journal › Article
Implementation of a Protein Reduced Point Charge Model Toward Molecular Dynamics Applications
Research output: Contribution to journal › Article
Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems
Research output: Contribution to journal › Article
Second-order nonlinear optical susceptibilities and refractive indices of organic crystals from a multiscale numerical simulation approach
Research output: Contribution to journal › Article
Photonic nanostructures for advanced light trapping in thin crystalline silicon solar cells
Research output: Contribution to journal › Article
Evaluation of Reduced Point Charge Models of Proteins through Molecular Dynamics Simulations: Application to the Vps27 UIM-1 – Ubiquitin Complex
Research output: Contribution to journal › Article
Determining the number of layers in few-layer graphene by combining Raman spectroscopy and optical contrast
Research output: Contribution to journal › Article
Theoretical assessment of new molecules for second-order nonlinear optics
Research output: Contribution to journal › Article
DFT Modeling of Plasma-Assisted Atomic Layer Deposition for Si(110) Passivation: Formation of Boehmite-Like Chains as γ-Al2O3 Precursors
Research output: Contribution to journal › Article
Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol
Research output: Contribution to journal › Article
Absorption Spectra of Azobenzenes Simulated with Time-Dependent Density Functional Theory
Research output: Contribution to journal › Article
Theoretical Identification of Carbonate Geometry in Zeolites from IR Spectra
Research output: Contribution to journal › Article
Interuniversity Scientific Computing Facility
Research output: Contribution to journal › Article
Light extraction enhancement for light-emitting diodes: a firefly-inspired structure refined by the genetic algorithm: A firefly-inspired structure refined by the genetic algorithm
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Habitability of planets on eccentric orbits: Limits of the mean flux approximation
Research output: Contribution to journal › Article
Design of an ultra-broadband super absorbing plasmonic metamaterials
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Design of reduced point charge models for proteins
Research output: Contribution to conference › Poster
Parameterization of the ReaxFF Reactive Force Field for a Proline-Catalyzed Aldol Reaction
Research output: Contribution to journal › Article
Theoretical design of the molecular structure of bent-core mesogens with large second-order nonlinear optical properties.
Research output: Contribution to journal › Article
Updated constraints on large field hybrid inflation
Research output: Contribution to journal › Article
Optimization by a genetic algorithm of the light-extraction efficiency of a GaN light-emitting diode
Research output: Contribution to journal › Article
A Multiscale Approach to Study the Kinetics and the Dynamics of Fluorescent Protein Complexes
Research output: Contribution to conference › Poster
Resonant Raman spectra of molecules with diradical character: Multiconfigurational wavefunction investigation of neutral viologens
Research output: Contribution to journal › Article
Analysis of the efficiency with which geometrically asymmetric metal-vacuum-metal junctions can be used for the rectification of infrared and optical radiations
Research output: Contribution to journal › Article
An eigenvector–expansion method for localized plasmon modes: Application to extinction and electron energy loss spectra of isolated and coupled metallic nanoparticles
Research output: Contribution to journal › Article
Design of a reduced point charge model for proteins – Molecular Dynamics applications
Research output: Contribution to conference › Poster
All-polymer solar cells based on photostable bis(perylene diimide) acceptor polymers
Research output: Contribution to journal › Article
Interuniversity Scientific Computing Facility
Research output: Contribution to journal › Literature review
Effect of the membrane rigidity on the conformations of the µ opioid receptor
Research output: Contribution to conference › Poster
Effects of the nature and length of the π-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms
Research output: Contribution to journal › Article
Analysis of the resonant raman spectra of viologens and of their radical cations using range-separated hybrid density functionals
Research output: Contribution to journal › Article
Quantum Mechanical and ReaxFF-Based Studies of the Intramolecular Investigations on the Iminium-Enamine Conversion in a Proline Catalyzed Reaction
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Catalog chapter contribution
Systematic Hierarchical Coarse-Graining with the Inverse Monte Carlo Method
Research output: Contribution to journal › Article
A Genetic Algorithm with randomly shifted Gray codes and local optimizations based on quadratic approximations of the fitness
Research output: Contribution to journal › Article
A solvent-mediated coarse-grained model of DNA derived with the systematic newton inversion method
Research output: Contribution to journal › Article
Analyzing the vibrational signatures of thiophenol adsorbed on small gold clusters by DFT calculations
Research output: Contribution to journal › Article
Theoretical Investigation of the Structure of Cyclodextrin Tubules
Research output: Contribution to journal › Article
Enhanced intramolecular charge transfer in new type donor-acceptor substituted perylenes
Research output: Contribution to journal › Article
QTAIM-Based Scheme for Describing the Linear and Nonlinear Optical Susceptibilities of Molecular Crystals Composed of Molecules with Complex Shapes
Research output: Contribution to journal › Article
Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation
Research output: Contribution to journal › Article
Nonlinear optical molecular switches as selective cation sensors
Research output: Contribution to journal › Article
Plasmon hybridization in pyramidal metamaterials: a route towards ultra-broadband absorption
Research output: Contribution to journal › Article
Reduced Point Charge Models of Proteins - Effect of Protein-Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems
Research output: Contribution to journal › Article
Simulation of the UV/Visible Absorption Spectra of Fluorescent Protein Chromophore Models
Research output: Contribution to journal › Article
Genetic Algorithms : an Evolutionary Approach to Optical Engineering
Research output: Contribution to journal › Article
Which charge definition for describing the crystal polarizing field and the v(1) and v(2) of organic crystals?
Research output: Contribution to journal › Article
Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylmethane diradical and two derivatives
Research output: Contribution to journal › Article
Comparison of the effect of membrane lipids on the µ opioid receptor by studying crystallographic, all-atoms and coarse-grained models
Research output: Contribution to conference › Poster
Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: from Small to Extended π-Conjugated Molecules
Research output: Contribution to journal › Article
Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study
Research output: Contribution to journal › Article
QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions
Research output: Contribution to journal › Article
Tuning the Plasmonic Response up: Hollow Cuboid Metal Nanostructures
Research output: Contribution to journal › Article
Fingerprints for structural defects in poly(thienylene vinylene) (PTV): A joint theoretical-experimental nmr study on model molecules
Research output: Contribution to journal › Article
Theoretical insight into the second-order NLO response of the bis{4-[2-(4-pyridyl)ethenyl]benzoato}-zinc(II) metal-organic framework
Research output: Contribution to journal › Article
Effect of the disorder in graphene grain boundaries: a wave packet dynamics study
Research output: Contribution to journal › Article
Formation and Structural, Energetic and Dynamic Properties of Cyclodextrin Host Tubes and Included Guest Molecules
Research output: Contribution to journal › Article
Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups
Research output: Contribution to journal › Article
Towards modelling the vibrational signatures of functionalized surfaces: Carboxylic acids on H-Si(111) surfaces
Research output: Contribution to journal › Article
Perfect electromagnetic absorption using graphene and epsilon-near-zero metamaterials
Research output: Contribution to journal › Article
Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current
Research output: Contribution to journal › Article
Accessing the Free Energy Profile of a Ring Closure in a Proline-Catalyzed Reaction Using a Reactive Force Field
Research output: Contribution to journal › Article
Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils
Research output: Contribution to journal › Article
Rough Set Theory as an Interpretable Method for Predicting the Inhibition of Cytochrome P450 1A2 and 2D6
Research output: Contribution to journal › Article
Oxazines: A New Class Of Second-Order Nonlinear Optical Switches
Research output: Contribution to journal › Article
Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations
Research output: Contribution to journal › Article
Local plasmonic studies on individual core-shell gold-silver and pure gold nano-bipyramids
Research output: Contribution to journal › Article
Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether
Research output: Contribution to journal › Article
Explicit versus implicit solvation effects on the first hyperpolarizability of an organic biphotochrome
Research output: Contribution to journal › Article
Electronic properties and STM images of doped bilayer graphene
Research output: Contribution to journal › Article
Method for modeling additive color effect in photonic polycrystals with form anisotropic elements - the case of Entimus imperialis weevil
Research output: Contribution to journal › Article
Second-Order Nonlinear Optical Susceptibilities of Metal-Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme
Research output: Contribution to journal › Article
From molecular to macroscopic engineering: Shaping hydrogen-bonded organic nanomaterials
Research output: Contribution to journal › Article
Investigation of ESIPT in a panel of chromophores presenting N-H⋯N intramolecular hydrogen bonds
Research output: Contribution to journal › Article
Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation
Research output: Contribution to journal › Article
Assessing density functional theory approaches for predicting the structure and relative energy of salicylideneaniline molecular switches in the solid state
Research output: Contribution to journal › Article
How Dimerization Through a Spiro Junction Modifies the Nonlinear Optical Properties of a Push–Pull Organic Dye: Insights from Theory and Hyper-Rayleigh Scattering
Research output: Contribution to journal › Article
Understanding atypical backscattering of light in stratified nanocomposite media
Research output: Contribution to journal › Article
Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field - Determination of the absolute molecular configuration
Research output: Contribution to journal › Article
Optical second harmonic generation from nanostructured graphene: A full wave approach
Research output: Contribution to journal › Article
Long-range resonant effects on electronic transport of nitrogen-doped carbon nanotubes
Research output: Contribution to journal › Article
Synthesis and switching properties of new derivatives of azoresveratrol
Research output: Contribution to journal › Article
Fluorine adsorption on single and bilayer graphene: Role of sublattice and layer decoupling
Research output: Contribution to journal › Article
Identification of nitrogen dopants in single-walled carbon nanotubes by scanning tunneling microscopy
Research output: Contribution to journal › Article
All-conjugated ABC-block-copolymer formation with a varying sequence via an unassociated catalyst
Research output: Contribution to journal › Article
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Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
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Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
8 th Annual meeting of the SFMBBM doctoral school
Activity: Participating in or organising an event types › Participation in conference
PhD student Day 2014
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes
Activity: Visiting an external institution types › Visiting an external academic institution
Applications and prospects in multiresolution analyses of molecular structures and properties
Activity: Talk or presentation types › Oral presentation
7th International Theoretical Biophysics Symposium (TheoBio2015)
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Activity: Talk or presentation types › Invited talk
Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes
Activity: Visiting an external institution types › Visiting an external academic institution
The Genetic and Evolutionary Computation Conference 2017
Activity: Participating in or organising an event types › Participation in conference
Modelling Nanostructures Symposium
Activity: Participating in or organising an event types › Participation in conference
Conférence CAPRI
Activity: Participating in or organising an event types › Participation in conference
Wallonia meets Fraunhofer IST
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
9th CECI Scientific Meeting
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Seventh CECI Scientific Workshop
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Rencontre Industrie 4.0 - Salon Namur Innovation
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Scientific Meeting at IMEC
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Séminaire à l'Institut d'Electronique, de Microélectronique, et de Nanotechnologie
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Séminaire Résidentiel des FUNDP
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Seminar & Scientific Meeting at IMEC
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
SPIE Conference - Optics+Photonics 2015
Activity: Participating in or organising an event types › Participation in conference
Seminar & Scientific Meeting at Materia Nova
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
On the Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modeling Approaches
Activity: Talk or presentation types › Invited talk
Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes
Activity: Visiting an external institution types › Visiting an external academic institution
Living light 2014
Activity: Participating in or organising an event types › Participation in conference
Understanding function of proteins in membrane by atomistic and multiscale simulations
Activity: Participating in or organising an event types › Participation in conference
Rencontre NAMEDIC-CIRM
Activity: Participating in or organising an event types › Participation in conference
Board of the CECI (Event)
Activity: Membership types › Membership of council
Progress Meeting for the European project PhotoNvoltaics
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
7th International Theoretical Biophysics Symposium (TheoBio2015)
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Groupe de Contact FNRS "Calcul Intensif"
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
248th ACS National Meeting & Exposition
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Séminaire organisé par le Laboratoire de Physique du Solide
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Annual general scientific meeting of the Belgian Physical Society
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
SPIE Conference - Optics+Photonics 2014
Activity: Participating in or organising an event types › Participation in conference
10th European Conference on Computational Chemistry
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Workshop on High Field Nanoscience / Surface Physics
Activity: Participating in or organising an event types › Participation in conference
CECAM workshop How proteins can shape and sense membranes--a closer look at hybrid models
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Introduction to Genetic Algorithms
Activity: Participating in or organising an event types › Participation in workshop, seminar, course
Projects
Design Of peptide Inhibitors Fighting Autoimmune Disease
Project: Research
Topological analysis of protein electron density maps
Project: Research
Multiresolution analysis of electron density maps
Project: Research
Quantum chemical design of open-shell nonlinear optical materials
Project: Research
Prizes
FNRS subvention for "10th Europen Conference on Computational Chemistry"
Prize: Other distinction