Kinetics and Mechanism of Intramolecular Electron Transfer in Ru(II)–Re(I) Supramolecular CO2–Reduction Photocatalysts: Effects of Bridging Ligands | Inorganic Chemistry
IUCr) General method to calculate the elastic deformation and X-ray diffraction properties of bent crystal wafers
Program for Simpson's 1/3 Rule - GeeksforGeeks
Atoms | Free Full-Text | Numerical Procedures for Relativistic Atomic Structure Calculations
Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method | Journal of Chemical Theory and Computation
Comparative genomics reveals electron transfer and syntrophic mechanisms differentiating methanotrophic and methanogenic archaea | PLOS Biology
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems | Journal of Chemical Theory and Computation
Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides - Bi - 2021 - Chemistry – A European Journal - Wiley Online Library
Diagonal elements of the hybridization function matrix (in eV) as a... | Download Scientific Diagram
Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization | Journal of the American Chemical Society
Frontiers | The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
Spatially aware dimension reduction for spatial transcriptomics | Nature Communications
quantum mechanics - Fock matrix elements for RHF formalism - Physics Stack Exchange
Beyond mass spectrometry, the next step in proteomics | Science Advances
Improved Calculation of Two-photon opacity
Restricted Correlation Space B-Spline ADC Approach to Molecular Ionization: Theory and Applications to Total Photoionization Cross-Sections | Journal of Chemical Theory and Computation
Calculation of the matrix elements of the Coulomb interaction involving relativistic hydrogenic wave functions - ScienceDirect
Speciation and Structures in Pt Surface Sites Stabilized by N-Heterocyclic Carbene Ligands Revealed by Dynamic Nuclear Polarization Enhanced Indirectly Detected 195Pt NMR Spectroscopic Signatures and Fingerprint Analysis | Journal of the American
Gold as a 6p-Element in Dense Lithium Aurides | Journal of the American Chemical Society
Biosensors | Free Full-Text | Microbial Biosensors for Rapid Determination of Biochemical Oxygen Demand: Approaches, Tendencies and Development Prospects | HTML
Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context | Journal of Chemical Theory and Computation
Structuring total angular momentum of light along the propagation direction with polarization-controlled meta-optics | Nature Communications
