Results 51 to 60 of about 719,189 (158)
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
High-accuracy ab initio thermochemistry : application to hydrocarbons [PDF]
, 2013 textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry (HEAT) protocol of determining molecular atomization energies. The HEAT protocol does not utilize experimental data or empirical scaling effects.
Ferguson, Michael Eric
core
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
AIDA: ab initio domain assembly server [PDF]
, 2014 AIDA: ab initio domain assembly server, available ...
Li, Zhanwen +7 more
core +1 more source
Ab Initio Non-Covalent Crystal Field Theory for Lanthanide Complexes: A Multiconfigurational Non-Orthogonal Group Functions Approach [PDF]
, 2020 We present a non-orthogonal fragment ab initio methodology for the calculation of crystal field energy levels and magnetic properties in lanthanide complexes, implementing a systematic description of non-covalent contributions to metal-ligand bonding ...
MATTEO, PICCARDO, Alessandro, Soncini
core +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
Computational and Structural Biotechnology Journal, 2016 In silico analysis of DNA sequences is an important area of computational biology in the post-genomic era. Over the past two decades, computational approaches for ab initio prediction of gene structure from genome sequence alone have largely facilitated ...
Ying Huang, Shi-Yi Chen, Feilong Deng
doaj +1 more source
Ab initio Calculations of Lepton-Nucleus Scattering
Frontiers in Physics, 2020 The advent of high precision measurements of neutrinos and their oscillations calls for accurate predictions of their interactions with nuclear targets utilized in the detectors.
Noemi Rocco, Noemi Rocco
doaj +1 more source
Theoretical Model of EphA2-Ephrin A1 Inhibition
Molecules, 2018 This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors of ...
Wiktoria Jedwabny +2 more
doaj +1 more source
Performance comparison of ab initio protein structure prediction methods
Ain Shams Engineering Journal, 2019 Wet Lab methods used to resolve the native structure of a given protein such as X-ray Diffraction and NMR spectroscopy are time-consuming, expensive, and could be done multiple times due to failure.
Mohamad Yousef +2 more
doaj +1 more source