SCM

The SCM team proudly announces AMS2024! #compchem This version includes exciting features, such as: - On-the-Fly Machine Learning Potentials - Quantum ESPRESSO integration - Advanced reaction discovery - And more! Check out AMS2024 here! scm.com/support/docume…

In Search of Covalency Measure of Gd(III)-Ligand Interactions #compchem pubs.acs.org/doi/full/10.10…

Insights into bismuthene and antimonene as cisplatin drug carriers: A theoretical comparative investigation #compchem sciencedirect.com/science/articl…

Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U2B6 Complex Enabled by a B6 Ring #compchem pubs.acs.org/doi/full/10.10…

Chemical Bonding in [Fe(η4-P4)2]2– and Related Complexes #compchem pubs.acs.org/doi/abs/10.102…

Norm-conserving 5f-in-core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr) #compchem chemrxiv.org/engage/chemrxi…

Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices #compchem sciencedirect.com/science/articl…

In Situ Observation of Elusive Dirhodium Carbenes and Studies on the Innate Role of Carboxamidate Ligands in Dirhodium Paddlewheel Complexes: A Combined Experimental and Computational Approach #compchem pubs.acs.org/doi/full/10.10…

Cuprophilic Interactions in Polymeric [Cu10O2(Mes)6]n #compchem pubs.acs.org/doi/full/10.10…

Unmasking Fluorinated Moieties on the Surface of Hydride-Terminated Silicon Nanoparticles #compchem pubs.acs.org/doi/abs/10.102…

Cu34S6(PFBT)22(PPh3)6: A Cu12S6 Core-Based Nanocluster with Long-Lived Phosphorescent Crystallization-Induced Emission Enhancement for Selectively Acetonitrile Sensing #compchem onlinelibrary.wiley.com/doi/abs/10.100…

Cation Dynamics in Mixed-Cation (MA)x(FA)1–xPbI3 Hybrid Perovskites from Solid-State NMR #compchem pubs.acs.org/doi/10.1021/ja…

Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities #compchem sciencedirect.com/science/articl…

Reactive behaviors and mechanism of methane/coal dust hybrid explosions inhibited by NH4H2PO4 and (NH4)2HPO4: A combined ReaxFF-MD and DFT study #compchem sciencedirect.com/science/articl…

We’ve just released three new flyers to provide you with a compact overview on the topics of bonding & reactivity, scripting and support – all at a glance. scm.com/news/new-flyer… Feel free to take a look, and let us know what you think! We hope you find them useful.

The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba) #compchem pubs.rsc.org/en/Content/Art…

Periodic Trends and Fluxionality Effects on Transition Metal Catalyzed Sulfoxidation #compchem pubs.acs.org/doi/full/10.10…

Polycycloalkanes at the Helm: Exploring high energy density eFuel with norbornyl derivatives #compchem sciencedirect.com/science/articl…

Tri-n-butyl Phosphate vs Tri-iso-amyl Phosphate Complexation with Th(IV), U(VI), and Nd(III): From Theory to Experiment #compchem pubs.acs.org/doi/abs/10.102…

Influence of the Dipole Moment on the Increase in the Thermal Conductivity of Thin Films Functionalized with Azo Dye #compchem pubs.acs.org/doi/full/10.10…

Benzene–Ni10S20 Interaction. Host–Guest Features and Nuclear Magnetic Resonance Patterns toward Prototypical Metal-Based Active Cavities #compchem pubs.acs.org/doi/abs/10.102…