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On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1.
TLDR
The results indicate that the S(1) state decay involves mainly the torsion route and that the inversion mechanism may play a role only if the molecule is excited with an excess energy of at least 25 kcal/mol with respect to the S (1) minimum of the E isomer.
Ab initio carbon capture in open-site metal-organic frameworks.
TLDR
Monte Carlo simulations based on an ab initio force field generated for CO(2) in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material.
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
TLDR
The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.
TLDR
A multireference second-order perturbation theory using a restricted active space self-consistent field wave function as reference (RASPT2/RASSCF) is described, and applications of the theory to the electronic structure of complexes involved in the activation of molecular oxygen by mono- and binuclear copper complexes are presented.
Introduction: Carbon Capture and Separation.
TLDR
This research presents a novel probabilistic approach to estimating the response of the immune system to laser-spot assisted, 3D image analysis of EMMARM, which describes the “spatially masked” nature of EMT.
Multiconfigurational quantum chemical methods for molecular systems containing actinides.
TLDR
Recent advances in computational actinide chemistry are reported in this tutorial review and the multiple bond in the diuranium molecule and other diactinide compounds is described.
Reaching the maximum multiplicity of the covalent chemical bond.
TLDR
This contribution shows, through a systematic study of the covalent chemical bond covering the entire periodic system, that the maximum bond multiplicity is six, which is higher than the maximum value reached by the tungsten diatom, W2.
NWChem: Past, present, and future.
TLDR
The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.
The coordination of uranyl in water: a combined quantum chemical and molecular simulation study.
TLDR
The results show a uranyl ion with five water molecules coordinated in the equatorial plane, the first fully ab initio determination of the solvation of the uranyl ions in water.
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