Publications of Frank Neese

Journal Article (551)

2021
Journal Article
Garcia-Ratés, M.; Becker, U.; Neese, F. Implicit Solvation in Domain Based Pair Natural Orbital Coupled Cluster (DLPNO-CCSD) Theory. Journal of Computational Chemistry 2021, 42, 1959–1973.
Journal Article
Altun, A.; Garcia-Ratés, M.; Neese, F.; Bistoni, G. Unveiling the Complex Pattern of Intermolecular Interactions Responsible for the Stability of the DNA Duplex. Chemical Science 2021, 12, 12785–12793.
Journal Article
Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation 2021, 17, 6366–6386.
Journal Article
Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An Improved Chain of Spheres for Exchange Algorithm. The Journal of Chemical Physics 2021, 155.
Journal Article
Ásgeirsson, V.; Birgisson, B. O.; Bjornsson, R.; Becker, U.; Neese, F.; Riplinger, C.; Jónsson, H. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation 2021, 17, 4929–4945.
Journal Article
Haack, A.; Hillenbrand, J.; van Gastel, M.; Fürstner, A.; Neese, F. Spectroscopic and Theoretical Study on Siloxy-Based Molybdenum and Tungsten Alkylidyne Catalysts for Alkyne Metathesis. ACS Catalysis 2021, 11, 9086–9101.
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, 27, 9801–9813.
Journal Article
Ghosh, S.; Neese, F.; Izsák, R.; Bistoni, G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation 2021, 17, 3348–3359.
Journal Article
Guo, Y.; Sivalingam, K.; Kollmar, C.; Neese, F. Approximations of Density Matrices in N-Electron Valence State Second-Order Perturbation Theory (NEVPT2). II. The Full Rank NEVPT2 (FR-NEVPT2) Formulation. The Journal of Chemical Physics 2021, 154.
Journal Article
Guo, Y.; Sivalingam, K.; Neese, F. Approximations of Density Matrices in N-Electron Valence State Second-Order Perturbation Theory (NEVPT2). I. Revisiting the NEVPT2 Construction. The Journal of Chemical Physics 2021, 154.
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
Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F. Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry 2021, 60, 7399–7412.
Journal Article
Chilkuri, V. G.; Neese, F. Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation 2021, 17, 2868–2885.
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
Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F. Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society 2021, 143, 6560–6577.
Journal Article
Stoychev, G. L.; Auer, A. A.; Gauss, J.; Neese, F. DLPNO-MP2 Second Derivatives for the Computation of Polarizabilities and NMR Shieldings. The Journal of Chemical Physics 2021, 154.
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
Tarrago, M.; Römelt, C.; Nehrkorn, J. P.; Schnegg, A.; Neese, F.; Bill, E.; Ye, S. Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic Chemistry 2021, 60, 4966–4985.
Journal Article
Sirohiwal, A.; Neese, F.; Pantazis, D. A. Chlorophyll Excitation Energies and Structural Stability of the CP47 Antenna of Photosystem II: a Case Study in the First-Principles Simulation of Light-Harvesting Complexes. Chemical Science 2021, 12, 4463–4476.
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.
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