Journal Article (194)
161.
Journal Article
17 (3), pp. 1858 - 1873 (2021)
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of Chemical Theory and Computation 162.
Journal Article
60 (11), pp. 5666 - 5672 (2021)
The Smelling Principle of Vetiver Oil, Unveiled by Chemical Synthesis. Angewandte Chemie International Edition 163.
Journal Article
60 (11), pp. 5800 - 5805 (2021)
Tunable eg Orbital Occupancy in Heusler Compounds for Oxygen Evolution Reaction. Angewandte Chemie International Edition 164.
Journal Article
125 (8), pp. 4379 - 4390 (2021)
Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study. The Journal of Physical Chemistry C 165.
Journal Article
9 (3), 2001079 (2021)
Mg‐Based System for H2 Sorption from CH4/H2 Gas Mixture. Energy Technology 166.
Journal Article
22 (5), pp. 904 - 914 (2021)
Machine Learning Enables Selection of Epistatic Enzyme Mutants for Stability Against Unfolding and Detrimental Aggregation. Chembiochem 167.
Journal Article
60 (10), pp. 5316 - 5322 (2021)
Collective Total Synthesis of Casbane Diterpenes: One Strategy, Multiple Targets. Angewandte Chemie International Edition 168.
Journal Article
12 (8), pp. 2916 - 2924 (2021)
Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science 169.
Journal Article
12 (1), 1319 (2021)
A tris-spiro metalla-aromatic system featuring Craig-Möbius aromaticity. Nature Communications 170.
Journal Article
2 (1), pp. 147 - 159 (2021)
Influence of Synthesis Gas Components on Hydrogen Storage Properties of Sodium Aluminum Hexahydride. Hydrogen 171.
Journal Article
5 (2), pp. 297 - 299 (2021)
Ammonia Synthesis and Mechanochemistry. Joule 172.
Journal Article
143 (6), pp. 2464 - 2469 (2021)
Total Synthesis of Limaol. Journal of the American Chemical Society 173.
Journal Article
54 (4), pp. 861 - 874 (2021)
Lessons from Natural Product Total Synthesis: Macrocyclization and Postcyclization Strategies. Accounts of Chemical Research 174.
Journal Article
42 (5), pp. 293 - 302 (2021)
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 175.
Journal Article
17 (2), pp. 756 - 766 (2021)
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 176.
Journal Article
60 (6), pp. 3156 - 3162 (2021)
Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation. Angewandte Chemie International Edition 177.
Journal Article
121 (3), e26339 (2021)
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry 178.
Journal Article
121 (3), e26559 (2021)
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods. International Journal of Quantum Chemistry 179.
Journal Article
121 (3), e26327 (2021)
A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 180.
Journal Article
11 (5), 2003002 (2021)
Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells. Advanced Energy Materials