Research
Research
Research
Research
17+ open-access research outputs.
Fourier Transform (FT) has been a mainstay of analytical 13C and 15N NMR. On the other hand it has been shown that Steady State Free Precession (SSFP) experiments which depart from this scheme can, un…
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this communica…
Gas-phase molecules are a promising platform through which to elucidate the mechanisms of action and scope of polaritons for optical control of chemistry. Polaritons arise from the strong coupling of …
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham …
3D ED is an effective technique to determine the structures of submicron- or nano-sized crystals. In this paper, we implemented energy-filtered 3D ED using a Gatan Energy Filter (GIF) in both selected…
The short answer to the question in the title is 'no'. We identify classes of truncated configuration interaction (CI) wave functions for which the externally corrected coupled-cluster (ec-CC) approac…
The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan et al, JCTC 2019, 15, 4…
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density…
Most properties of liquid water are determined by its hydrogen-bond network. Because forming an aqueous interface requires termination of this network, one might expect the molecular level properties …
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molec…
We offer a brief overview of the solvent-based graphene production and summarize the current knowledge on the formation mechanism of graphite oxide that proceeds via graphite intercalation compounds. …
This paper reviews basic results from a theory of the classical probabilities in state-averaged complete active space self-consistent field wave functions. It is proposed that a canonical (Boltzmann) …
An alternative representation of the quasistatic nonradiative rates of Gersten and Nitzan [J. Chem. Phys. 1981, 75, 1139] and Ford and Weber [Phys. Rep. 1984, 113, 195] is derived for the respective p…
A study by infrared spectroscopy of the physisorbed region of catalysis demonstrated that the intermediates of catalysis exist on the surface as a two dimensional gas. Data in the Atomic Energy Level …
BACKGROUND: Since the pioneering study by Rosch and colleagues in the 70s, it is commonly agreed that basic level perceptual categories (dog, chair...) are accessed faster than superordinate ones (ani…
Comparative pattern learning experiments investigate how different species find regularities in sensory input, providing insights into cognitive processing in humans and other animals. Past research h…
Fusarium oxysporum albedinis was grown in the presence of 20 different sugars or their derivatives. The results obtained were correlated with the stereochemical structure of the main oses. Osmotic phe…
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