Results 71 to 80 of about 170,778 (310)
High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry
CHIMIA, 2004 The resolution that can be achieved by photoelectron spectroscopy has been continually improved over the past 50 years and is now sufficiently high for the rovibronic energy level structure of polyatomic molecular cations to be measured accurately ...
Stefan Willitsch +2 more
doaj +1 more source
, 2014 We report a combined experimental (H (Rydberg) atom photofragment translational spectroscopy) and theoretical (ab initio electronic structure and vibronic coupling calculations) study of the effects of symmetry on the photodissociation dynamics of ...
Marchetti, Barbara +3 more
core +1 more source
, 2021 Path integral molecular dynamics (PIMD) is becoming a routinely applied method for the incorporation of the nuclear quantum effect in computer simulations. However, direct PIMD simulations at an ab initio level of theory are formidably expensive.
Yihan, Shao +9 more
core +1 more source
Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD
Advanced Materials, EarlyView.Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo +6 more
wiley +1 more source
Scientific Reports, 2017 Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large
Brian Kolb +2 more
doaj +1 more source
Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity [PDF]
, 2004 Potential energy functions (PEFs) of the (X) over tilde (1)A' and (A) over tilde (1)A" states of HSiF have been computed using the coupled-cluster single-double plus perturbative triple excitations and complete-active-space self-consistent-field ...
John M. Dyke +11 more
core +1 more source
Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes
Advanced Materials, EarlyView.Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro +13 more
wiley +1 more source
Resolution of ab initio shapes determined from small-angle scattering
IUCrJ, 2016 Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of
Anne T. Tuukkanen +2 more
doaj +1 more source
Few-Body Systems, 2023 Microscopic nuclear theory is based on the tenet that atomic nuclei can be accurately described as collections of point-like nucleons interacting via two- and many-body forces obeying nonrelativistic quantum mechanics -- and the concept of the ab initio approach is to calculate nuclei accordingly.
openaire +2 more sources
Ab initio pair potentials at metal-ceramic interfaces
, 1999 A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and ...
姚裕贵 +2 more
core +1 more source