Concept

Ab initio quantum chemistry methods

Related publications (445)

A Bayesian approach to NMR crystal structure determination

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Edgar Albert Engel, Federico Maria Paruzzo, Andrea Anelli

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemica ...

2019

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

Christophe Louis Joseph Jean-Luc Vaillant

We present calculations of tunneling splittings in selected small water clusters, based on a recently developed path integral molecular dynamics (PIMD) method. The ground-rotational-state tunneling motions associated with the largest splittings in the wate ...

2019

Nitrogen-doped graphene stabilized copper nanoparticles for Huisgen [3+2] cycloaddition "click" chemistry

Véronique Michaud, Yves Leterrier, Sravendra Rana, Monika Srivastava

Nitrogen-doped reduced graphene oxide (NRGO) stabilized copper nanoparticles are designed to assist Cu(I)-catalyzed Huisgen [3+2] cycloaddition "click" chemistry (CuAAC). This study demonstrates a robust route for the synthesis of vastly dispersed heteroge ...

ROYAL SOC CHEMISTRY2019

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Sergio Vela Llausi

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018

Spin dynamics of coupled spin ladders near quantum criticality in Ba2CuTeO6

Frédéric Mila

We report inelastic neutron scattering measurements of the magnetic excitations in Ba2CuTeO6, proposed by ab initio calculations to magnetically realize weakly coupled antiferromagnetic two-leg spin-1/2 ladders. Isolated ladders are expected to have a sing ...

2018

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Efficient intersystem crossing in 2-aminopurine riboside probed by femtosecond time-resolved transient vibrational absorption spectroscopy

Rebecca Ann Ingle, Hugo Jean Baptiste Marroux

The photophysical dynamics of 2-aminopurine riboside (2APr) in CHCl3 have been studied following excitation at (pump) = 310 nm by means of femtosecond transient vibrational absorption spectroscopy (TVAS) aided by quantum chemical density functional theory ...

ROYAL SOC CHEMISTRY2018

Lattice-mediated magnetic order melting in TbMnO3

Fabrizio Carbone, Edoardo Baldini

Recent ultrafast magnetic-sensitive measurements [Johnson et al., Phys. Rev. B 92, 184429 (2015); Bothschafter et al., Phys. Rev. B 96, 184414 (2017)] have revealed a delayed melting of the long-range cycloid spin order in TbMnO 3 following photoexcitation ...

2018

Chemical shifts in molecular solids by machine learning

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Félix Benedito Clément Musil, Sandip De, Federico Maria Paruzzo

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...

2018

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

Francesco Nattino

The dissociation of water on a transition-metal catalyst is a fundamental step in relevant industrial processes such as the water-gas shift reaction and steam reforming. Although many theoretical studies have been performed, quantitative agreement between ...

AMER INST PHYSICS2018

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