Get started

Laboratoire de Chimie Théorique

Homepage: lct.jussieu.fr
Alternate names: UMR 7616, UMR7616
ROR: 00tmb7y09
OpenAlex ID: I4210098902
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
2011 · Julia Contreras-García, Erin R. Johnson, et al. · Journal of Chemical Theory and Computation · 4,077
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
2017 · Corentin Lefebvre, Gaëtan Rubez, et al. · Physical Chemistry Chemical Physics · 1,823
Tinker 8: Software Tools for Molecular Design
2018 · Joshua A. Rackers, Zhi Wang, et al. · Journal of Chemical Theory and Computation · 1,186
The Electronic Properties of Diradicals
1972 · Lionel Salem, Colin Rowland · Angewandte Chemie International Edition in English · 1,009
Computational tools for the electron localization function topological analysis
1999 · Stéphane Noury, Xénophon Krokidis, et al. · Computers & Chemistry · 955
TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
2007 · Denis Jacquemin, Eric A. Perpète, et al. · Journal of Chemical Theory and Computation · 879
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches
2005 · Jordi Poater, Miquel Duran, et al. · Chemical Reviews · 803
Combining long-range configuration interaction with short-range density functionals
1997 · Thierry Leininger, Hermann Stoll, et al. · Chemical Physics Letters · 777
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
2019 · Dmitry Bedrov, Jean-Philip Piquemal, et al. · Chemical Reviews · 639
PDF
Regio- and stereo-selectivities in some nucleophilic reactions
2006 · NguyÊn Trong Anh · Topics in Current Chemistry · 497
Are Bond Critical Points Really Critical for Hydrogen Bonding?
2013 · Joseph R. Lane, Julia Contreras-García, et al. · Journal of Chemical Theory and Computation · 488
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations
2017 · Corentin Lefebvre, Hassan Khartabil, et al. · ChemPhysChem · 472
Long-range–short-range separation of the electron-electron interaction in density-functional theory
2004 · Julien Toulouse, François Colonna, et al. · Physical Review A · 466
PDF
Characterization of Elementary Chemical Processes by Catastrophe Theory
1997 · Xénophon Krokidis, Stéphane Noury, et al. · The Journal of Physical Chemistry A · 439
Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design
2016 · Joaquín Calbo, Claire E. Weston, et al. · Journal of the American Chemical Society · 428
Correlation effects in the spectra of polyenes
1976 · K. Schulten, I. Ohmine, et al. · The Journal of Chemical Physics · 403
Revealing non-covalent interactions in solids: NCI plots revisited
2012 · Alberto Otero-de-la-Roza, Erin R. Johnson, et al. · Physical Chemistry Chemical Physics · 399
Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications
2019 · Zhifeng Jing, Chengwen Liu, et al. · Annual Review of Biophysics · 394
On degeneracy, near-degeneracy and density functional theory
1996 · A. Savin · Theoretical and computational chemistry · 376
Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals
2007 · Frédéric Labat, Philippe Baranek, et al. · The Journal of Chemical Physics · 373
Does the topological approach characterize the hydrogen bond?
2000 · Franck Fuster, Bernard Silvi · Theoretical Chemistry Accounts · 361
Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy
2007 · Nohad Gresh, G. Andrés Cisneros, et al. · Journal of Chemical Theory and Computation · 357
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions
2020 · Roberto A. Boto, Francesca Peccati, et al. · Journal of Chemical Theory and Computation · 349
The synaptic order: a key concept to understand multicenter bonding
2002 · Bernard Silvi · Journal of Molecular Structure · 332
Time saving in 13C spin-lattice relaxation measurements by inversion-recovery
1975 · D Canet, George C Levy, et al. · Journal of Magnetic Resonance (1969) · 329
Works count: 2,661
Citation count: 183,500
Year
Topic
Type