검색결과 : 108건
| No. | Article |
|---|---|
| 1 |
Comprehensive Benchmark Study on the Calculation of Si-29 NMR Chemical Shifts Bursch M, Gasevic T, Stuckrath JB, Grimme S Inorganic Chemistry, 60(1), 272, 2021 |
| 2 |
Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch Chemistry Xu MT, Qu ZW, Grimme S, Stephan DW Journal of the American Chemical Society, 143(2), 634, 2021 |
| 3 |
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods Neugebauer H, Bohle F, Bursch M, Hansen A, Grimme S Journal of Physical Chemistry A, 124(35), 7166, 2020 |
| 4 |
Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A Seibert J, Champagne B, Grimme S, de Wergifosse M Journal of Physical Chemistry B, 124(13), 2568, 2020 |
| 5 |
Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems Katsyuba SA, Spicher S, Gerasimova TP, Grimme S Journal of Physical Chemistry B, 124(30), 6664, 2020 |
| 6 |
Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures Schmitz S, Seibert J, Ostermeir K, Hansen A, Goller AH, Grimme S Journal of Physical Chemistry B, 124(18), 3636, 2020 |
| 7 |
BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction Scholz AS, Massoth JG, Bursch M, Mewes JM, Hetzke T, Wolf B, Bolte M, Lerner HW, Grimme S, Wagner M Journal of the American Chemical Society, 142(25), 11072, 2020 |
| 8 |
Exploration of the Solid-State Sorption Properties of Shape-Persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates Schaub TA, Prantl EA, Kohn J, Bursch M, Marshall CR, Leonhardt EJ, Lovell TC, Zakharov LN, Brozek CK, Waldvogel SR, Grimme S, Jasti R Journal of the American Chemical Society, 142(19), 8763, 2020 |
| 9 |
Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method Katsyuba SA, Zvereva EE, Grimme S Journal of Physical Chemistry A, 123(17), 3802, 2019 |
| 10 |
A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals de Wergifosse M, Bannwarth C, Grimme S Journal of Physical Chemistry A, 123(27), 5815, 2019 |