What’s New?
NEW Papers
- CSB and DBRT (J. Phys. Chem. A 2026).
- ITA and CDFT for catalysis (Int. J. Quantum Chem. 2026).
- Quantifying stereoselectivity (Comm. Comp. Chem. 2026).
- Combining experiments with DFT in catalysis (J. Am. Chem. Soc. 2026). News
- From Knowledge Tree to Knowledge Forest (Acta Physico-Chimica Sinica, 2025).
- Aromaticity and Anitiaromaticity (J. Phys. Chem. A 2025).
- Chemical Understanding with ML/AI (J. Chem Theory Comput. 2025).
- Bond formation and rotation via VBT and DFT (J. Chem. Phys. 2025).
- Lewis acidity and basicity (J. Comp. Chem. 2025).
- ITA extended to pair density (J. Chem. Phys. 2025).
- Multi-property machine learning (J. Chem. Theory Comput. 2025).
- Alpha-effect in SN2 reactions (J. Phys. Chem. A 2025).
- Energetic information and interactions (ChemPhysChem, 2025). Hot Paper
- Steric effect and Taft parameters (Phys. Chem. Chem. Phys. 2024).
- Energetic information (J. Chem. Theory Comput. 2024).
- Fragment-based machine learning (J. Chem. Theory Comput. 2024).
- Impacts of ML and QC on chemistry (ACS Phys. Chem. Au 2024).FEATURE
- Recent advances in density-based reactivity theory (J. Phys. Chem. A 2024). INVITED
- Topological analysis for ITA quantities (J. Chem. Phys. 2023).
- Predicting polarizability for crystals (J. Chem. Theory Comput. 2023).
- Aromaticity and acidity in external fields (Phys. Chem. Chem. Phys. 2023).
- Aldol additions of silyl glyoxylates (Angew. Chem. Int. Ed. 2023).
- Cooperativity and frustration from force fields (J. Chem. Theory Comput. 2023).
- Paul energy derivatives (J. Chem. Phys. 2023).
- Michael-Aldol Annulations (J. Am. Chem. Soc. 2023).
- CO2 hydroboration and analysis (Inorg. Chem. 2023).
- Acidity and aromaticity in external fields (Phys. Chem. Chem Phys. 2023).
- Macromolecular polarizability (Phys. Chem. Chem. Phys. 2023).
- Density-Based Theory of Chemical Reactivity (J. Phys. Chem. Lett. 2022). Report. INVITED
- Energetic information (J. Chem. Phys. 2022).
- Cobalt-Catalyzed Amino- and Alkoxycarbonylation (Angew. Int. Ed. Chem. 2022).
- Amination of Unactivated Arenes (J. Am. Chem. Soc. 2022).
- DFT Review Article with 70 Coauthors (Phys. Chem. Chem. Phys. 2022). Cover
- Stereodivergent Nucleophilic Additions (J. Am. Chem. Soc. 2021).
- Exotic Boron Clusters (Phys. Chem. Chem. Phys. 2021). Cover.
- Principle of Chirality Hierarchy (J. Phys. Chem. Lett. 2021).
- Local Temperature a Reactivity Descriptor (J. Phys. Chem. Lett. 2021) Cover.
- Quantifying Frustration for Molecular Complexes (J. Phys. Chem. A 2021).
- Relative Fisher Information (J. Phys. Chem. A 2021).
- DFT Studies of Allylic Alcohol Isomerization (J. Phys. Chem. A 2021).
- ITA Study of Homochirality for Helices (J. Phys. Chem. A 2021).
- Homochirality Originates from Handedness of Helices (J. Phys. Chem. Lett. 2020).Highlight.
- Chiral molecules in external field (Chem. Phys. Lett. 2020).
- Metal chirality with information-theoretic approach (Chem. Phys. Lett. 2020).
- Conceptual density functional theory (Theor. Chem. Acc. 2020).
- Switching between Hückel and Möbius aromaticity (Phys. Chem. Chem. Phys. 2020).
- Information-theoretic approach in density functional theory (WIREs: Comput Mol. Sci 2020) News.
- Shannon entropy and Fisher information in NBO regime (J. Phys. Chem. A 2020).
- Comparing Fukui function and Hirshfeld charge (Theor. Chem. Acc. 2019).
- Lithium clusters (J. Phys. Chem. A 2019).
- Identity for Kullback-Leibler divergence (J. Chem. Phys. 2019).
- Aromaticity of Acenes (Phys. Chem. Chem. Phys. 2019).
- How to determine oxidation states (J. Phys. Chem. A 2019).
- Using Pauli energy to appraise kinetic energy functional quality (J. Chem. Phys. 2019).
- Cooperativity patterns found for molecular systems (J. Phys. Chem. Lett 2019).
- Enantioselective mechanism (J. Am. Chem. Soc. 2019).
- Cooperativity (Phys. Chem. Chem. Phys. 2018).
- Identifying Strong Covalent Interactions with Pauli Energy (J. Phys. Chem. A 2018) .
- Steric charge (Phys. Chem. Chem. Phys. 2018) .
- pKa Estimation for Rare-Earth Metals (J. Phys. Chem. A 2018).
NEW LEARNINGS
- Cell, stem cell, stemness, different kinds of cells, epigenetics, making cells, systems biology, and origin of life
- Information, synergy/synergetics, cybernetics, network, systems, AI, gaming, quantum computing
- Structure, hierarchy, organ, mind, self, society, crime, terror, religion, democracy, bureaucracy
- Theory, model, truth, understanding, knowledge, insight
- Universe, time&space, matter, energy, conscience, vacuum, dark stuff
- Catalysis, Sabatier principle, selectivity, reactivity, evolution, protein sequence coding, 1D-nD mapping