| Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster framework WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ... Journal of Chemical Theory and Computation, 2016 | 276 | 2016 |
| How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes G Bistoni, S Rampino, N Scafuri, G Ciancaleoni, D Zuccaccia, L Belpassi, ... Chemical science 7 (2), 1174-1184, 2016 | 181 | 2016 |
| Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers F Neese, M Atanasov, G Bistoni, D Maganas, S Ye Journal of the American Chemical Society 141 (7), 2814-2824, 2019 | 121 | 2019 |
| Local energy decomposition of open-shell molecular systems in the domain-based local pair natural orbital coupled cluster framework A Altun, M Saitow, F Neese, G Bistoni Journal of chemical theory and computation 15 (3), 1616-1632, 2019 | 109 | 2019 |
| Understanding the role of dispersion in Frustrated Lewis Pairs and classical Lewis adducts: a Domain Based Local Pair Natural Orbital Coupled Cluster study G Bistoni, AA Alexander, F Neese Chemistry-A European Journal, 2016 | 107 | 2016 |
| Effect of electron correlation on intermolecular interactions: a pair natural orbitals coupled cluster based local energy decomposition study A Altun, F Neese, G Bistoni journal of chemical theory and computation 15 (1), 215-228, 2018 | 104 | 2018 |
| The chemical bond in gold (I) complexes with N-heterocyclic carbenes D Marchione, L Belpassi, G Bistoni, A Macchioni, F Tarantelli, ... Organometallics 33 (16), 4200-4208, 2014 | 96 | 2014 |
| Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study A Altun, F Neese, G Bistoni Beilstein journal of organic chemistry 14 (1), 919-929, 2018 | 93 | 2018 |
| When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/– and [(L)Au(CO)]0/+ G Ciancaleoni, N Scafuri, G Bistoni, A Macchioni, F Tarantelli, ... Inorganic Chemistry 53 (18), 9907-9916, 2014 | 92 | 2014 |
| Unveiling the photophysical properties of boron-dipyrromethene dyes using a new accurate excited state coupled cluster method R Berraud-Pache, F Neese, G Bistoni, R Izsák Journal of chemical theory and computation 16 (1), 564-575, 2019 | 86 | 2019 |
| Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions G Bistoni Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (3), e1442, 2020 | 85 | 2020 |
| Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry G Bistoni, S Rampino, F Tarantelli, L Belpassi The Journal of Chemical Physics 142 (8), 2015 | 77 | 2015 |
| Unveiling the delicate balance of steric and dispersion interactions in organocatalysis using high-level computational methods D Yepes, F Neese, B List, G Bistoni Journal of the American Chemical Society 142 (7), 3613-3625, 2020 | 70 | 2020 |
| Scalable and highly diastereo-and enantioselective catalytic Diels–Alder reaction of α, β-unsaturated methyl esters T Gatzenmeier, M Turberg, D Yepes, Y Xie, F Neese, G Bistoni, B List Journal of the American Chemical Society 140 (40), 12671-12676, 2018 | 69 | 2018 |
| NHC-gold-alkyne complexes: Influence of the carbene backbone on the ion pair structure G Ciancaleoni, L Biasiolo, G Bistoni, A Macchioni, F Tarantelli, ... Organometallics 32 (15), 4444-4447, 2013 | 67 | 2013 |
| Extrapolation to the limit of a complete pair natural orbital space in local coupled-cluster calculations A Altun, F Neese, G Bistoni Journal of Chemical Theory and Computation 16 (10), 6142-6149, 2020 | 66 | 2020 |
| London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study Q Lu, F Neese, G Bistoni Physical Chemistry Chemical Physics 21 (22), 11569-11577, 2019 | 65 | 2019 |
| Disentanglement of donation and back-donation effects on experimental observables: a case study of gold-ethyne complexes G Bistoni, L Belpassi, F Tarantelli Angew. Chem., Int. Ed 52 (44), 11599-11602, 2013 | 65 | 2013 |
| Formation of agostic structures driven by London dispersion Q Lu, F Neese, G Bistoni Angewandte Chemie International Edition 57 (17), 4760-4764, 2018 | 63 | 2018 |
| London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N‐Heterocyclic Carbenes LP Ho, A Nasr, PG Jones, A Altun, F Neese, G Bistoni, M Tamm Chemistry–A European Journal 24 (71), 18922-18932, 2018 | 60 | 2018 |
Frank NeeseMax Planck Institute für KohlenforschungVerified email at kofo.mpg.de
