@SCM_Amsterdam

Working on tough chemistry & materials R&D challenges? Try the Amsterdam Modeling Suite! https://xitter.cf/t.co/jpvVz5ahiO

 Amsterdam
scm.com
Joined May 2012
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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/documentatio…
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In Search of Covalency Measure of Gd(III)-Ligand Interactions #compchem pubs.acs.org/doi/full/10.102…

In Search of Covalency Measure of Gd(III)-Ligand Interactions

Abstract. Experimental electron density distribution of the [C­(NH2)3]3[Gd­(EDTA)­F2]·H2O crystal was determined. The derived experimental and theoretical

pubs.acs.org
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Insights into bismuthene and antimonene as cisplatin drug carriers: A theoretical comparative investigation #compchem sciencedirect.com/science/ar…
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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/10.102…

Theoretical Investigation on One-Electron ϕ···ϕ Bonding in Diuranium Inverse Sandwich U2B6 Complex...

Abstract. Traditional σ, π, and δ types of covalent chemical bonding have been extensively studied for nearly a century. In contrast, ϕ-type bonding involv

pubs.acs.org
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Chemical Bonding in [Fe(η4-P4)2]2– and Related Complexes #compchem pubs.acs.org/doi/abs/10.1021…

Chemical Bonding in [Fe(η4‑P4)2]2– and Related Complexes

Abstract. Quantum chemical calculations of the six valence isoelectronic complexes [FeL2]2–, [CoL2]−, and NiL2 with L = η4-P4, η4-C4H4 using density functi

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

Norm-conserving 5f-in-core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-...

Relativistic pseudopotentials and basis sets are the workhorse for modeling heavy elements of lanthanides and actinides. The norm-conserving Goedecker, Teter, and Hutter (GTH) pseudopotential is...

chemrxiv.org
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Theoretical insight on electronic and optical properties of some phosphorescent iridium(III) complexes for organic light-emitting diode devices #compchem sciencedirect.com/science/ar…
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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/10.102…

In Situ Observation of Elusive Dirhodium Carbenes and Studies on the Innate Role of Carboxamidate...

Abstract. Carboxamidates as equatorial ligands in dirhodium paddlewheel catalysts are widely believed to increase selectivity at the expense of reactivity.

pubs.acs.org
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Cuprophilic Interactions in Polymeric [Cu10O2(Mes)6]n #compchem pubs.acs.org/doi/full/10.102…

Cuprophilic Interactions in Polymeric [Cu10O2(Mes)6]n

Abstract. The properties of cuprophilic compounds and the underlying fundamental principles responsible for the Cu­(I)···Cu­(I) interactions have been the

pubs.acs.org
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Unmasking Fluorinated Moieties on the Surface of Hydride-Terminated Silicon Nanoparticles #compchem pubs.acs.org/doi/abs/10.1021…

Unmasking Fluorinated Moieties on the Surface of Hydride-Terminated Silicon Nanoparticles

Abstract. Despite the widespread use of hydrofluoric acid (HF) in the preparation of silicon surfaces, the true nature of fluorinated surface species remai

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

Cation Dynamics in Mixed-Cation (MA)x(FA)1–xPbI3 Hybrid Perovskites from Solid-State NMR

Abstract. Mixed-cation organic lead halide perovskites attract unfaltering attention owing to their excellent photovoltaic properties. Currently, the best

pubs.acs.org
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Novel nonsymmetrically benzimidazolium salts and their silver(I)-N-heterocyclic carbene complexes: Synthesis, DFT study and Anticancer activities #compchem sciencedirect.com/science/ar…
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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/ar…
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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-flyers-bond… Feel free to take a look, and let us know what you think! We hope you find them useful.

New flyers: bonding & reactivity, scripting and support - SCM

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

The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba)†‡

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 fu

pubs.rsc.org
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Periodic Trends and Fluxionality Effects on Transition Metal Catalyzed Sulfoxidation #compchem pubs.acs.org/doi/full/10.102…
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Polycycloalkanes at the Helm: Exploring high energy density eFuel with norbornyl derivatives #compchem sciencedirect.com/science/ar…
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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/10.1021…

Tri‑n‑butyl Phosphate vs Tri-iso-amyl Phosphate Complexation with Th(IV), U(VI), and Nd(III): From...

Abstract. 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 investi

pubs.acs.org
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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/10.102…

Influence of the Dipole Moment on the Increase in the Thermal Conductivity of Thin Films Function...

Abstract. The functionalized polymers containing azobenzenes with different electron-donating and electron-withdrawing substituents in the form of a side-c

pubs.acs.org
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Benzene–Ni10S20 Interaction. Host–Guest Features and Nuclear Magnetic Resonance Patterns toward Prototypical Metal-Based Active Cavities #compchem pubs.acs.org/doi/abs/10.1021…

Benzene–Ni10S20 Interaction. Host–Guest Features and Nuclear Magnetic Resonance Patterns toward...

Abstract. The formation of active pores for the formation of metal–organic frameworks is relevant in materials science, encouraging the design of metal-bas

pubs.acs.org
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