Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (598)
2021
Zeitschriftenartikel
60 (23), S. 18553 - 18560 (2021)
Effect of Spin–Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. Inorganic Chemistry
Zeitschriftenartikel
60 (23), S. 18031 - 18047 (2021)
Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry
Zeitschriftenartikel
1 (11), S. 2058 - 2069 (2021)
Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level—How to Control the Catalytic Network? JACS Au
Zeitschriftenartikel
125 (45), S. 9932 - 9939 (2021)
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A
Zeitschriftenartikel
42 (27), S. 1959 - 1973 (2021)
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry
Zeitschriftenartikel
12 (38), S. 12785 - 12793 (2021)
Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science
Zeitschriftenartikel
17 (10), S. 6366 - 6386 (2021)
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
Zeitschriftenartikel
155 (10), 104109 (2021)
An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics
Zeitschriftenartikel
An excited state coupled-cluster study on indigo dyes. Molecular Physics, e1965235 (2021)
Zeitschriftenartikel
17 (8), S. 4929 - 4945 (2021)
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation
Zeitschriftenartikel
11 (15), S. 9086 - 9101 (2021)
Spectroscopic and Theoretical Study on Siloxy-Based Molybdenum and Tungsten Alkylidyne Catalysts for Alkyne Metathesis. ACS Catalysis
Zeitschriftenartikel
27 (38), S. 9801 - 9813 (2021)
Coexistence of Two Different Distorted Octahedral [MnF6]3− Sites in K3[MnF6]: Manifestation in Spectroscopy and Magnetism. Chemistry – A European Journal
Zeitschriftenartikel
119 (21-22), e1939185 (2021)
A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics
Zeitschriftenartikel
17 (6), S. 3348 - 3359 (2021)
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
Zeitschriftenartikel
154 (21), 214113 (2021)
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
Zeitschriftenartikel
154 (21), 214111 (2021)
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics
Zeitschriftenartikel
42 (14), S. 982 - 1005 (2021)
Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry
Zeitschriftenartikel
1, 38 (2021)
Computational molecular spectroscopy. Nature Reviews Methods primers
Zeitschriftenartikel
60 (10), S. 7399 - 7412 (2021)
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic Chemistry
Zeitschriftenartikel
17 (5), S. 2868 - 2885 (2021)
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation