Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]
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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...
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The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...
The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...
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Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...
Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...