Uncovering the Phase and Surface Stability of New Aluminoferrite C<sub>4</sub>AM (M = Sc-Zn): Ab Initio Calculations. [PDF]
ChemphyschemWan J, Zhang Z, Liu B, Li W, Li N.
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Fluorination Effects in Hexagonal XY (X, Y = C, Ge, Si, Sn; X ≠ Y) Monolayers and vdW Heterostructures: Insights from <i>Ab Initio</i> Calculations. [PDF]
ACS OmegaPontes RB +3 more
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Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale Ab Initio Calculations. [PDF]
J Chem Theory ComputLiang Q, Yang J.
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Use of the group theory for classification of electronic states of acetylene [PDF]
Journal of the Serbian Chemical Society, 2003 The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations.
MILJENKO PERIC, STANKA JEROSIMIC
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Full potential LAPW AB initio calculations in materials science [PDF]
Computer Methods in Materials Science, 2004 In this paper, the overview and practical aspects of ab initio calculations using WIEN97 FP-LAPW package are presented. A step by step process of parameters setting and refinement is described in details.
Andrzej Koleżyński
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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
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Ab initio Gamow shell-model calculations for dripline nuclei
He jishu, 2023 We developed a Gamow shell model based on first principles and successfully applied it to the nuclei around driplines. Herein, we review the theoretical and technical developments of this method. Starting from the realistic nuclear forces, the model uses
ZHANG Shuang, GENG Yifang, XU Furong
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Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
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HHG probing of atomic dipoles by electronic wave-packet caustics [PDF]
EPJ Web of Conferences, 2019 We exploit high-order harmonic generation spectroscopy at the caustics of the recombining electron wave-packet as a method for directly comparing experimental spectra with ab-initio theories.
Faccialà Davide +9 more
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A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations
Frontiers in Materials, 2017 Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory.
Fuyang Tian
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