Latest posts tagged with #TDDFT on Bluesky
In photo physics (as in photosynthesis) calculating emission spectra is as-if not more-important as calculating absorption. A new guest blog post on how to do it in Gaussian 16 by @gustavmondragon #CompChem #TDDFT #EmissionSpectra #Spectroscopy
joaquinbarroso.com/2026/03/30/a...
Researchers combine #TDDFT and docking to design theranostic probes for #AlzheimersDisease, showing aromatic delocalization and IAF tagging enhance optical response and selective binding to BACE1, #ADAM10, and neprilysin.
#OpenAccess in #STTT: doi.org/10.1038/s413...
Machine Learning Propagators Accelerate TDDFT Simulations
A machine‑learning propagator replaces numerical integration in real‑time TDDFT, giving faster simulations. Demonstrated on one‑dimensional diatomic molecules, the study was posted 22 Aug 2025. Read more: getnews.me/machine-learning-propaga... #ml #tddft
Solvation Structure of 237Np4+ in a Noncomplexing Environment | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Boglaienko, Levitskaia, and co-workers @InorgChem #neptunium #237Np #4plus #XAS #AIMD #TDDFT #XANES #EXAFS
Pyridyl-N-Heterocyclic Carbene-Containing cis-[Ni(C6F5)2(N^C)] Complexes─UV–Vis Absorption Spectroscopy and Electrochemistry | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Jordan, Klein, and co-workers @InorgChem #nickel #NHC #DFT #TDDFT
Alkynyl-Gold Carbazole Hybrids: Luminescence and Functionalization via iClick Reactions | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Herrera, Gimeno, and co-workers @InorgChem #gold #alkynyl #carbazole #iClick #3IL #ICT #luminescence #TDDFT
Spectroscopic and Theoretical Studies of Ruthenium Complexes with a Noninnocent N2S2 Ligand in Different Redox States | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Keith, Shaw, Daly, and co-workers @InorgChem #ruthenium #noninnocent #N2S2 #DFT #TDDFT
Organozinc Reagents in Solution: Insights from Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Payard, Perrin, and co-workers @InorgChem #zinc #abinitio #MD #XANES #TDDFT #solvation_states
Ambient Synthesis for Fe(II) Polypyridyl Complexes with an Order of Magnitude Increase in Charge-Transfer Excited-State Lifetimes over [Fe(bpy)3]2+ | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Chen, Hunter, and co-workers @InorgChem #iron #dppn #dppz #MLCT #LF #ESA #TDDFT #NTOs
Improving the Singlet Oxygen Photosensitization Activity of Fluorenone-Based Materials | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Harvey and co-workers @InorgChem #copper #Cu2I2 #CPs #1O2 #photosensitization #DFT #TDDFT #LC #notMLCTorXLCT
Spontaneous Symmetry Breaking in Liquid Crystalline Phase of platinum(II)-Based Bent-Shaped Achiral Metallomesogens | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Ni, Zhang, and co-workers @InorgChem #platinum #chirality #liqxtals #metallomesogens #TDDFT #CD #CPL
Pre-proof out! 🌟
Soranjidiol emerges as a promising heavy-atom-free photosensitizer: doi.org/10.1016/j.jp...
⚡ Ultrafast ESIPT → long-lived triplet states
🔦 2-photon absorption → deep tissue action
#PDT #Photochemistry #Photosensitizer #CompChem #TDDFT #Pharmacy #TDDFT
Tetrahedral Cu(I) Complexes for Thermally Activated Delayed Fluorescence: A Density Functional Benchmark Study with QM/MM Models | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Eskelinen and Karttunen #copper #TADF #QM_MM #ORCA #DFT #TDDFT #blue_shifts
Exploring the Reversible Equilibrium State between 3CS and 3CSS in a Ru(phen)–Naphthalene Diimide Dyad | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Carlos and co-workers @InorgChem #ruthenium #NDI #CS #CSS #DFT #TDDFT
Donor and Geometry Optimization: Fresh Perspectives for the Design of Polyoxometalate Charge Transfer Chromophores | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Champagne, Clays, Fielden, and co-workers @InorgChem #molybdenum #POM #CT #HRS #DFT #TDDFT #NLO #C2v
Role of Spacers in Molecularly Linked RuRh Dyads: A Comparative Synthetic and Ultrafast Spectroscopic Investigation | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Rau, Dietzek-Ivanšić, and co-workers @InorgChem #ruthenium #rhodium #dyads #ultrafast #rR #DFT #TDDFT #PS #CAT
Synthesis and Characterization of Co Complexes Coordinated by a Tetraanionic Bis(amidateanilido) Ligand | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Chiang and co-workers @InorgChem #cobalt #tetraanionic #bis_amidate_anilido #TDDFT #NTO #XAS #EPR #CV
Photoinduced Reductive C–O Couplings from Unsymmetrical Bis-Cyclometalated Pt(IV) Dicarboxylato Complexes pubs.acs.org/doi/10.1021/... @pgherrero and co-workers @InorgChem #platinum #IV #biscyclometalated #dicarboxylato #photolysis #CO_coupling #photoisomerization #TDDFT #NPtO
Factorizing the Nephelauxetic Effect in Heteroleptic Molecular Rubies | Inorganic Chemistry pubs.acs.org/doi/10.1021/... @LabHeinze and co-workers @InorgChem
⭐️Featured Article⭐️
#chromium #spin_flip #Vis #NIR #ruby #nephelauxetic_effect #TDDFT
