dataHAL.science
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https://data.archives-ouvertes.fr/author/179897
https://data.archives-ouvertes.fr/author/179897
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Molecular dynamics
http://www.w3.org/1999/02/22-rdf-syntax-ns#type
http://xmlns.com/foaf/0.1/Person
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https://data.archives-ouvertes.fr/subject/chim.theo
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BOND
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https://data.archives-ouvertes.fr/subject/info.info-lg
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Proton transfer
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Carbocations
http://xmlns.com/foaf/0.1/topic_interest
Carbonyl complexes
http://xmlns.com/foaf/0.1/topic_interest
DUAL DESCRIPTOR
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REACTION FORCE ANALYSIS
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OXIDATIVE ADDITION
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DFT
http://xmlns.com/foaf/0.1/topic_interest
SIGMA-HOLE
http://xmlns.com/foaf/0.1/topic_interest
Kohn–Sham DFT
http://xmlns.com/foaf/0.1/topic_interest
Electron density Laplacian
http://xmlns.com/foaf/0.1/topic_interest
Molecular descriptors
http://xmlns.com/foaf/0.1/topic_interest
Edit cost learning
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/sdv.neu
http://xmlns.com/foaf/0.1/topic_interest
Bader's atoms-in-molecules theory
http://xmlns.com/foaf/0.1/topic_interest
Metal-ligand bonds
http://xmlns.com/foaf/0.1/topic_interest
COMPLEXES
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CHARGE-TRANSFER
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Collision cross-section
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Correlation energy
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NATURAL ORBITALS
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https://data.archives-ouvertes.fr/subject/info.info-cv
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https://data.archives-ouvertes.fr/subject/info.info-cy
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INDEXES
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Polarization
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https://data.archives-ouvertes.fr/subject/info.info-ai
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Covalency
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MOLECULES
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Vincent
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Polarizable embedding multiscale model Corresponding authors
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Energy decomposition
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MODEL
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Bond critical points
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RELEVANT
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Cyclopropanes
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Michael additions
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Tognetti
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ORBITAL THEORY
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METAL-COMPLEXES
http://www.w3.org/2002/07/owl#sameAs
0000-0002-0292-3509
http://www.w3.org/2002/07/owl#sameAs
144500957
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Interacting quantum atoms IQA
http://xmlns.com/foaf/0.1/topic_interest
Reaction electronic flux
http://xmlns.com/foaf/0.1/topic_interest
MAXIMUM HARDNESS PRINCIPLE
http://www.openarchives.org/ore/terms/isAggregatedBy
https://data.archives-ouvertes.fr/author/vincent-tognetti
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Charge transfer
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ELECTROPHILICITY
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ELECTROSTATIC POTENTIALS
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REACTION COORDINATE
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Nucleophilic addition
http://xmlns.com/foaf/0.1/mbox_sha1sum
625665dcf1a114880edaee194748e811
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Atomic condensation
http://xmlns.com/foaf/0.1/topic_interest
Electrostatic interaction
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CISPLATIN BINDING
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CRYSTAL
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https://data.archives-ouvertes.fr/subject/math.math-st
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INTERMOLECULAR INTERACTIONS
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/chim.ther
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Mayr’s electrophilicity scale
http://xmlns.com/foaf/0.1/topic_interest
DFT calculations
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/chim.inor
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Grid algorithm
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Kinetic energy
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https://data.archives-ouvertes.fr/subject/chim.mate
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https://data.archives-ouvertes.fr/subject/chim.cris
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Conceptual Density Functional Theory
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Halogen bonds
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https://data.archives-ouvertes.fr/subject/chim.orga
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Chemical bonding
http://xmlns.com/foaf/0.1/topic_interest
Alkali adduct
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/chim.anal
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Ground and excited states
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/chim.chem
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https://data.archives-ouvertes.fr/subject/chim.coor
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https://data.archives-ouvertes.fr/subject/chim.cata
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Quantum theory of atoms-in-molecules QTAIM
http://xmlns.com/foaf/0.1/topic_interest
REACTION-PATH
http://xmlns.com/foaf/0.1/topic_interest
REACTIVITY
http://xmlns.com/foaf/0.1/topic_interest
DENSITY-FUNCTIONAL THEORY
http://xmlns.com/foaf/0.1/topic_interest
Cis effect
http://xmlns.com/foaf/0.1/topic_interest
SIMPLIFIED MODELS
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LOCAL IONIZATION ENERGIES
http://xmlns.com/foaf/0.1/topic_interest
Fluorine
http://xmlns.com/foaf/0.1/topic_interest
Electron polarisation
http://xmlns.com/foaf/0.1/topic_interest
Conceptual DFT
http://xmlns.com/foaf/0.1/topic_interest
Bader’s atoms-in-molecules theory
http://xmlns.com/foaf/0.1/topic_interest
LIGANDS
http://xmlns.com/foaf/0.1/topic_interest
Quantum theory of atoms in molecules QTAIM
http://xmlns.com/foaf/0.1/topic_interest
Interacting quantum atoms
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/phys.phys
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Graph edit distance
http://xmlns.com/foaf/0.1/topic_interest
Allylsilanes
http://xmlns.com/foaf/0.1/topic_interest
Electronic circular dichroism
http://xmlns.com/foaf/0.1/topic_interest
QSPR
http://xmlns.com/foaf/0.1/topic_interest
DELTA-FR
http://xmlns.com/foaf/0.1/topic_interest
Asymmetric synthesis
http://xmlns.com/foaf/0.1/topic_interest
Ion mobility
http://xmlns.com/foaf/0.1/topic_interest
Approximate density functionals
http://xmlns.com/foaf/0.1/topic_interest
CHEMICAL-REACTIVITY
http://xmlns.com/foaf/0.1/topic_interest
SCALE
http://xmlns.com/foaf/0.1/topic_interest
NUCLEOPHILICITY
http://xmlns.com/foaf/0.1/topic_interest
Reactivity indices
http://xmlns.com/foaf/0.1/topic_interest
Rhodium
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/info.info-ts
http://xmlns.com/foaf/0.1/topic_interest
Heuristic methods
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/sdv.bbm
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/stat.ml
http://xmlns.com/foaf/0.1/topic_interest
Reactivity/selectivity descriptors
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/info.info-ne
http://xmlns.com/foaf/0.1/topic_interest
Lump–hole interactions
http://xmlns.com/foaf/0.1/topic_interest
GLOBAL HARDNESS
http://xmlns.com/foaf/0.1/topic_interest
Energy decompositions
http://xmlns.com/foaf/0.1/topic_interest
MODELS
http://xmlns.com/foaf/0.1/topic_interest
Chemical potential
http://xmlns.com/foaf/0.1/name
Vincent Tognetti
http://xmlns.com/foaf/0.1/topic_interest
CONDENSED FUKUI FUNCTION
http://xmlns.com/foaf/0.1/topic_interest
Polarizable embedding multiscale model
http://xmlns.com/foaf/0.1/topic_interest
Dipole moment
http://xmlns.com/foaf/0.1/interest
https://data.archives-ouvertes.fr/subject/spi.signal
http://xmlns.com/foaf/0.1/topic_interest
KINETIC-ENERGY
http://xmlns.com/foaf/0.1/topic_interest
Atomic descriptors
http://xmlns.com/foaf/0.1/topic_interest
Gonyautoxin
https://aurehal.archives-ouvertes.fr/author/179897
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