Publications of the MPI für Kohlenforschung

Search results

Journal Article (536)

2021
Journal Article
Chilkuri, V. G.; Neese, F. Comparison of Many‐Particle Representations for Selected‐CI I: A Tree Based Approach. Journal of Computational Chemistry 2021, 42, 982–1005.
Journal Article
Kelai, M.; Cahier, B.; Atanasov, M.; Neese, F.; Tong, Y.; Zhang, L.; Bellec, A.; Iasco, O.; Rivière, E.; Guillot, R.; Chacon, C.; Girard, Y.; Lagoute, J.; Rousset, S.; Repain, V.; Otero, E.; Arrio, M.-A.; Sainctavit, P.; Barra, A.-L.; Boillot, M.-L.; Mallah, T. Robust Magnetic Anisotropy of a Monolayer of Hexacoordinate Fe(II) Complexes Assembled on Cu(111). Inorganic Chemistry Frontiers 2021, 8, 2395–2404.
Journal Article
Haack, A.; Hillenbrand, J.; Leutzsch, M.; van Gastel, M.; Neese, F.; Fürstner, A. Productive Alkyne Metathesis with “Canopy Catalysts” Mandates Pseudorotation. Journal of the American Chemical Society 2021, 143, 5643–5648.
Journal Article
Stoll, C.; Atanasov, M.; Bandemehr, J.; Neese, F.; Pietzonka, C.; Kraus, F.; Karttunen, A. J.; Seibald, M.; Heymann, G.; Huppertz, H. Coexistence of Two Different Distorted Octahedral [MnF6]3− Sites in K3[MnF6]: Manifestation in Spectroscopy and Magnetism. Chemistry – A European Journal 2021.
Journal Article
Sirohiwal, A.; Neese, F.; Pantazis, D. A. How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation 2021, 17, 1858–1873.
Journal Article
Berraud-Pache, R.; Santamaría-Aranda, E.; de Souza, B.; Bistoni, G.; Neese, F.; Sampedro, D.; Izsák, R. Redesigning Donor–Acceptor Stenhouse Adduct Photoswitches through a Joint Experimental and Computational Study. Chemical Science 2021, 12, 2916–2924.
Journal Article
Beck, M. E.; Riplinger, C.; Neese, F.; Bistoni, G. Unraveling Individual Host–Guest Interactions in Molecular Recognition from First Principles Quantum Mechanics: Insights into the Nature of Nicotinic Acetylcholine Receptor Agonist Binding. Journal of Computational Chemistry 2021, 42, 293–302.
Journal Article
Ni, Z.; Guo, Y.; Neese, F.; Li, W.; Li, S. Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 2021, 17, 756–766.
Journal Article
Ravera, E.; Gigli, L.; Czarniecki, B.; Lang, L.; Kümmerle, R.; Parigi, G.; Piccioli, M.; Neese, F.; Luchinat, C. A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic Chemistry 2021, 60, 2068–2075.
2020
Journal Article
Datta, D.; Saitow, M.; Sandhöfer, B.; Neese, F. 57Fe Mössbauer Parameters from Domain Based Local Pair-Natural Orbital Coupled-Cluster Theory. The Journal of Chemical Physics 2020, 153.
Journal Article
Chakarawet, K.; Atanasov, M.; Marbey, J.; Bunting, P. C.; Neese, F.; Hill, S.; Long, J. R. Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters Via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society 2020, 142, 19161–19169.
Journal Article
Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F. Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 2020, 16, 6950–6967.
Journal Article
Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F. Performance of Density Functional Theory and Orbital-Optimised Second-Order Perturbation Theory Methods for Geometries and Singlet–Triplet State Splittings of Aryl-Carbenes. Molecular Physics 2020, 118.
Journal Article
Sirohiwal, A.; Neese, F.; Pantazis, D. A. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 2020, 142, 18174–18190.
Journal Article
Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F. Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters 2020, 11, 8735–8744.
Journal Article
Altun, A.; Neese, F.; Bistoni, G. Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2020, 16, 6142–6149.
Journal Article
Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 2020, 124, 8761–8771.
Journal Article
Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F. A Case Study of Density Functional Theory and Domain-Based Local Pair Natural Orbital Coupled Cluster for Vibrational Effects on EPR Hyperfine Coupling Constants: Vibrational Perturbation Theory Versus Ab Initio Molecular Dynamics. Molecular Physics 2020, 118.
Journal Article
Hillenbrand, J.; van Gastel, M.; Bill, E.; Neese, F.; Fürstner, A. Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-Tert-Butoxymolybdenum. Journal of the American Chemical Society 2020, 142, 16392–16402.
Journal Article
Sanakis, Y.; Krzystek, J.; Maganas, D.; Grigoropoulos, A.; Ferentinos, E.; Kostakis, M. G.; Petroulea, V.; Pissas, M.; Thirunavukkuarasu, K.; Wernsdorfer, W.; Neese, F.; Kyritsis, P. Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 2020, 59, 13281–13294.
Go to Editor View