Accurate potential energy surfaces with a DFT plus U(R) approach
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We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van derWaals dispersion-corre ...
The floating occupation molecular orbital-complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the state-averaged complete active space self-consistent field (SA-CASSCF) method. We have formulated the analytic f ...
The effects of tagging protonated glycine with either He or with between 1 and 14 H2 molecules on the infrared photodissociation (IRPD) spectra and the ion structure was investigated. Differences in the IR spectra with either a single He atom or H2 molecul ...
We have measured electronic and conformer-specific vibrational spectra of hydrated dibenzo-18-crown-6 (DB18C6) complexes with potassium ion, K+center dot DB18C6 center dot(H2O)(n) (n = 1-5), in a cold, 22-pole ion trap. We also present for comparison spect ...
Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed sy ...
We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical ...
We employ state-selective triple-resonance vibrational overtone spectroscopy for a direct measurement of the lowest dissociation energy, Do, in the (H2O)-O-18 molecule. The measured value of 41 154.22 +/- 0.25 cm(-1) is in an excellent agreement with that, ...
We investigate the stability of thin viscous films coated on the inside of a horizontal cylindrical substrate. In such a case, gravity acts both as a stabilizing force through the progressive drainage of the film and as a destabilizing force prone to form ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...