SCM
@SCM_Amsterdam
Followers
2K
Following
1K
Media
329
Statuses
4K
Working on tough chemistry & materials R&D challenges? Try the Amsterdam Modeling Suite! https://t.co/jpvVz5ahiO
Amsterdam
Joined May 2012
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!.
0
1
4
In Search of Covalency Measure of Gd(III)-Ligand Interactions.#compchem.
pubs.acs.org
Experimental electron density distribution of the [C(NH2)3]3[Gd(EDTA)F2]·H2O crystal was determined. The derived experimental and theoretical (DFT) topological parameters such as ∇2ρc, ρc, bond...
0
0
0
Insights into bismuthene and antimonene as cisplatin drug carriers: A theoretical comparative investigation.#compchem.
0
0
0
Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U2B6 Complex Enabled by a B6 Ring.#compchem.
pubs.acs.org
Traditional σ, π, and δ types of covalent chemical bonding have been extensively studied for nearly a century. In contrast, ϕ-type bonding involving nf (n = 4, 5) orbitals has received less attention...
0
3
13
Chemical Bonding in [Fe(η4-P4)2]2– and Related Complexes.#compchem.
pubs.acs.org
Quantum chemical calculations of the six valence isoelectronic complexes [FeL2]2–, [CoL2]−, and NiL2 with L = η4-P4, η4-C4H4 using density functional theory have been carried out. The molecular...
0
1
3
Norm-conserving 5f-in-core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr).#compchem.
0
0
1
Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices.#compchem.
0
0
0
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
Carboxamidates as equatorial ligands in dirhodium paddlewheel catalysts are widely believed to increase selectivity at the expense of reactivity. The results of the combined experimental and comput...
0
0
0
Cuprophilic Interactions in Polymeric [Cu10O2(Mes)6]n.#compchem .
pubs.acs.org
The properties of cuprophilic compounds and the underlying fundamental principles responsible for the Cu(I)···Cu(I) interactions have been the subject of intense research as their diverse structural...
0
1
2
Unmasking Fluorinated Moieties on the Surface of Hydride-Terminated Silicon Nanoparticles.#compchem .
pubs.acs.org
Despite the widespread use of hydrofluoric acid (HF) in the preparation of silicon surfaces, the true nature of fluorinated surface species remains unclear. Here, we employ an array of characteriza...
0
0
1
Cu34S6(PFBT)22(PPh3)6: A Cu12S6 Core-Based Nanocluster with Long-Lived Phosphorescent Crystallization-Induced Emission Enhancement for Selectively Acetonitrile Sensing.#compchem .
advanced.onlinelibrary.wiley.com
A Cu12S6 core-based Cu34S6(PFBT)22(PPh3)6 (Cu34) nanocluster exhibiting strong red-light emission with long-lived phosphorescent (43.7 µs) is synthesized by one pot method. The neutral high-nuclear...
0
1
3
Cation Dynamics in Mixed-Cation (MA)x(FA)1–xPbI3 Hybrid Perovskites from Solid-State NMR.#compchem.
pubs.acs.org
Mixed-cation organic lead halide perovskites attract unfaltering attention owing to their excellent photovoltaic properties. Currently, the best performing perovskite materials contain multiple...
0
0
1
Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities.#compchem .
0
0
1
Reactive behaviors and mechanism of methane/coal dust hybrid explosions inhibited by NH4H2PO4 and (NH4)2HPO4: A combined ReaxFF-MD and DFT study.#compchem.
0
0
0
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. Feel free to take a look, and let us know what you think! We hope you find them useful.
scm.com
0
0
0
The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba).#compchem.
pubs.rsc.org
Quantum chemical calculations of the anions OAeF− (Ae = Be–Ba) have been carried out using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory employing BP86 with various...
0
0
0
Periodic Trends and Fluxionality Effects on Transition Metal Catalyzed Sulfoxidation.#compchem.
pubs.acs.org
Despite the extended interest in d0 metal complexes as catalysts for peroxide activation and eventual oxygen transfer processes, there are still gaps in the understanding of how they proceed at the...
0
0
0
Polycycloalkanes at the Helm: Exploring high energy density eFuel with norbornyl derivatives.#compchem.
0
0
1
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
The complexation behavior of tri-iso-amyl phosphate (TiAP) and tri-n-butyl phosphate (TBP) ligands with U(VI), Th(IV), and Nd(III) was investigated using density functional theory (DFT). Quantum...
0
0
1
Influence of the Dipole Moment on the Increase in the Thermal Conductivity of Thin Films Functionalized with Azo Dye.#compchem.
pubs.acs.org
The functionalized polymers containing azobenzenes with different electron-donating and electron-withdrawing substituents in the form of a side-chain system were investigated using photothermal beam...
0
0
1
Benzene–Ni10S20 Interaction. Host–Guest Features and Nuclear Magnetic Resonance Patterns toward Prototypical Metal-Based Active Cavities.#compchem .
pubs.acs.org
The formation of active pores for the formation of metal–organic frameworks is relevant in materials science, encouraging the design of metal-based host structures. Here, we explore the features...
0
0
2