Hybrid functionals based on a screened Coulomb potential
2003· article· en· The Journal of Chemical Physics· Physics and Astronomy
afffund
19 173
citations
Travaux
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Density-functional method for nonequilibrium electron transport
2002· article· en· Physical review. B, Condensed matter· Engineering
fundno aff
5 765
citations
Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
2002· article· en· Journal of Computational Chemistry· Physics and Astronomy
aff
3 475
citations
Ab initiomodeling of quantum transport properties of molecular electronic devices
2001· article· en· Physical review. B, Condensed matter· Engineering
aff
3 452
citations
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
2021· article· en· Journal of Chemical Theory and Computation· Physics and Astronomy
afffund
3 054
citations
Tomographic imaging of molecular orbitals
2004· article· en· Nature· Physics and Astronomy
affsans résumé
2 280
citations
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
2009· article· en· Journal of Chemical Theory and Computation· Physics and Astronomy
aff
1 879
citations
Azobenzene photoswitches for biomolecules
2011· review· en· Chemical Society Reviews· Materials Science
afffund
1 835
citations
Frustrated Lewis Pair Chemistry: Development and Perspectives
2015· article· en· Angewandte Chemie International Edition· Chemistry
aff
1 751
citations
A density-functional model of the dispersion interaction
2005· article· en· The Journal of Chemical Physics· Physics and Astronomy
aff
1 635
citations
Predicting the Activity of Phenolic Antioxidants: Theoretical Method, Analysis of Substituent Effects, and Application to Major Families of Antioxidants
2001· article· en· Journal of the American Chemical Society· Chemistry
aff
1 596
citations
Quantum-chemical insights from deep tensor neural networks
2017· article· en· Nature Communications· Materials Science
fundno aff
1 492
citations
Software for molecular docking: a review
2017· review· en· Biophysical Reviews· Computer Science
affsans résumé
1 464
citations
Ligand-Stabilized Reduced-Dimensionality Perovskites
2016· article· en· Journal of the American Chemical Society· Engineering
afffund
1 419
citations
Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells
2007· article· en· Journal of the American Chemical Society· Engineering
aff
1 362
citations
Probing the Relation Between Force—Lifetime—and Chemistry in Single Molecular Bonds
2001· review· en· Annual Review of Biophysics and Biomolecular Structure· Physics and Astronomy
afffund
1 330
citations
1 265
citations
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
2006· article· en· The Journal of Chemical Physics· Physics and Astronomy
aff
1 238
citations
1 223
citations
The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors
2012· article· en· Science· Engineering
fundno aff
1 176
citations
H- and J-Aggregate Behavior in Polymeric Semiconductors
2014· review· en· Annual Review of Physical Chemistry· Materials Science
afffund
1 115
citations
Experimental methods in chemical engineering: specific surface area and pore size distribution measurements—BET, BJH, and DFT
2019· article· en· The Canadian Journal of Chemical Engineering· Chemistry
affvenue
1 103
citations
Contemporary strategies for peptide macrocyclization
2011· review· en· Nature Chemistry· Biochemistry, Genetics and Molecular Biology
afffundsans résumé
1 068
citations
Bulk Heterojunction Solar Cells Using Thieno[3,4-c]pyrrole-4,6-dione and Dithieno[3,2-b:2′,3′-d]silole Copolymer with a Power Conversion Efficiency of 7.3%
2011· article· en· Journal of the American Chemical Society· Engineering
aff
1 043
citations
A post-Hartree–Fock model of intermolecular interactions
2005· article· en· The Journal of Chemical Physics· Physics and Astronomy
aff
1 010
citations