Results 71 to 80 of about 719,189 (158)

3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization

Nature Communications
Ab-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may be
Jonathan P. Mailoa, Xin Li, Shengyu Zhang   +2 more
doaj   +1 more source

Ab Initio Prediction of Metal-Organic Framework Structures [PDF]

, 2019
Metal-organic frameworks (MOFs) have emerged as highly versatile materials with applications in gas storage and separation, solar light energy harvesting and photocatalysis.
Andrew J., Morris, Mihails, Arhangelskis, Athanassios D., Katsenis, Joseph, Marrett, James P., Darby, Tomislav, Friscic   +5 more
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Scattering of light nuclei

EPJ Web of Conferences, 2010
The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Roth R., Navrátil P., Quaglioni S.
doaj   +1 more source

SIMULATION OF ELECTRONIC AND MAGNETIC PROPERTIES OF LOW-DIMENSIONAL MATERIALS WITH USE OF FIRST PRINCIPLES METHODS

Доклады Белорусского государственного университета информатики и радиоэлектроники, 2019
The result of electronic and magnetic properties investigation of ZnO granular films and quasi-two-dimensional structures of TiS2 and TiSe2 were presented. Quantum-mechanical approach in software package VASP was used during the calculation procedure, in
M. S. Zelenina, O. A. Kozlova
doaj  

High temperature elastic anisotropy of the perovskite and post-perovskite polymorphs of Al2O3 [PDF]

, 2005
Finite temperature ab initio molecular dynamics calculations were performed to determine the high temperature elastic and seismic properties of the perovskite and post-perovskite phases of pure end-member Al2O3.
Price, GD, Brodholt, JP, Stackhouse, S
core  

Ab initio calculations of reactions with light nuclei

EPJ Web of Conferences, 2016
An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions ...
Quaglioni Sofia, Hupin Guillaume, Calci Angelo, Navrátil Petr, Roth Robert   +4 more
doaj   +1 more source

Quantum chemical investigation of the molecular structure of some 2,3-dihydro-1,4-diazepines and related molecules

Journal of Saudi Chemical Society, 2011
Accurate ab-initio and semi-empirical molecular orbital calculations with full geometry optimization were performed on the various tautomeric forms of some 2,3-dihydro-1,4-diazepines and related molecules.
Suhaila T. Hamdi
doaj   +1 more source

Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The detail about the TREXIO library is described in the JCP article [J. Chem.
Sandro Sorella, NAKANO, Kosuke, Oto Kohulák, Abhishek Raghav, Michele Casula   +4 more
core   +1 more source

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

Nature Communications
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity.
Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey, Peng Zhang, Linfeng Zhang, Weinan E   +5 more
doaj   +1 more source

New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S) + H2

, 2011
New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S ...
翟红生, 韩克利
core