Sfoglia per Autore
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: The importance of sub-valence correlation
2017 Minenkov, Y.; Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Cavallo, L.
Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process
2017 Auer, A. A.; Bistoni, G.; Kitschke, P.; Mehring, M.; Ebert, T.; Spange, S.
Formation of Agostic Structures Driven by London Dispersion
2018 Lu, Qing; Neese, Frank; Bistoni, Giovanni
Cover Feature: London Dispersion Interactions in Pnictogen Cations [{ECl}2 ]$mathplus$ and [E=E]2$mathplus$ (E=P, As, Sb) Supported by Anionic N -Heterocyclic Carbenes (Chem. Eur. J. 71/2018)
2018 Phong Ho, Luong; Nasr, Alexandre; Jones, Peter G.; Altun, Ahmet; Neese, Frank; Bistoni, Giovanni; Tamm, Matthias
The furan microsolvation blind challenge for quantum chemical methods: First steps
2018 Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A.; Al-Mogren, M. M.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzer, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Kroger, L. C.; Leonhard, K.; Mouhib, H.; Neese, F.; Pereira, M. N.; Ulusoy, I. S.; Wuttke, A.; Mata, R. A.
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels-Alder Reaction of α,β-Unsaturated Methyl Esters
2018 Gatzenmeier, T.; Turberg, M.; Yepes, D.; Xie, Y.; Neese, F.; Bistoni, G.; List, B.
London Dispersion Interactions in Pnictogen Cations [ECl2]+ and [E=E]2+ (E=P, As, Sb) Supported by Anionic N-Heterocyclic Carbenes
2018 Ho, L. P.; Nasr, A.; Jones, P. G.; Altun, A.; Neese, F.; Bistoni, G.; Tamm, M.
Formation of Agostic Structures Driven by London Dispersion
2018 Lu, Q.; Neese, F.; Bistoni, G.
Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
2018 Altun, A.; Neese, F.; Bistoni, G.
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
2018 Bistoni, G.; Polyak, I.; Sparta, M.; Thiel, W.; Neese, F.
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
2019 Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S.
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
2019 Altun, A.; Neese, F.; Bistoni, G.
Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study
2019 Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G.
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
2019 Altun, A.; Saitow, M.; Neese, F.; Bistoni, G.
London dispersion effects in the coordination and activation of alkanes in σ-complexes: A local energy decomposition study
2019 Lu, Q.; Neese, F.; Bistoni, G.
HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †
2019 Altun, A.; Neese, F.; Bistoni, G.
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
2019 Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsak, R.
The first microsolvation step for furans: New experiments and benchmarking strategies
2020 Gottschalk, Hannes C.; Poblotzki, Anja; Fatima, Mariyam; Obenchain, Daniel A.; P('(e))rez, Crist('(o))bal; Antony, Jens; Auer, Alexander A.; Baptista, Leonardo; Benoit, David M.; Bistoni, Giovanni; Bohle, Fabian; Dahmani, Rahma; Firaha, Dzmitry; Grimme, Stefan; Hansen, Andreas; Harding, Michael E.; Hochlaf, Majdi; Holzer, Christof; Jansen, Georg; Klopper, Wim; Kopp, Wassja A.; Krasowska, Ma(l)gorzata; Krã¶ger, Leif C.; Leonhard, Kai; Mogren Al-Mogren, Muneerah; Mouhib, Halima; Neese, Frank; Pereira, Max N.; Prakash, Muthuramalingam; Ulusoy, Inga S.; Mata, Ricardo A.; Suhm, Martin A.; Schnell, Melanie
Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene
2020 Ghosh, S.; Das, S.; De, C. K.; Yepes, D.; Neese, F.; Bistoni, G.; Leutzsch, M.; List, B.
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
2020 Bistoni, G.
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