Search or ask a question

How to install ab initio in Linux?

Deformation (engineering)

Answers from top 7 papers

PDF

Open Access

More filters

Papers (7)	Insight
Journal Article•DOI High Pressure Stability in III–V and II‐VI Binary Compounds and the Cmcm Phase A Theoretical Study Andrés Mujica, Richard J. Needs, Alfonso Muñoz - Show less +2 more 01 Nov 1996-Physica Status Solidi B-basic Solid State Physics 9 Citations	The results of our ab initio study are in line with recent experimental studies of these compounds.
Journal Article•DOI Simulated annealing as a tool for ab initio phasing in X-ray crystallography Wu-Pei Su 01 Nov 1995-Acta Crystallographica Section A 13 Citations	It is shown in this paper that it can be used for ab initio phasing.
Journal Article•DOI The critical double-well in Ba + : many-body approach by the g-Hartree method Jean Patrick Connerade, K Dietz, M. W. D. Mansfield, G Weymans - Show less +3 more 14 Apr 1984-Journal of Physics B 24 Citations	A significant improvement over earlier ab initio approaches is demonstrated and correlations are shown to have a large effect.
Journal Article•DOI Ab Initio Studies of the Microsolvation of Ions Szczepan Roszak, Jerzy Leszczynski - Show less +1 more 24 Jan 2003-Journal of Physical Chemistry A 24 Citations	The complementary, high-level ab initio studies supplement experimental findings, enhancing the interpretation and helping to remove the often-present ambiguities.
Journal Article•DOI A fragmentation and reassembly method for ab initio phasing. Rojan Shrestha, Kam Y. J. Zhang - Show less +1 more 01 Feb 2015-Acta Crystallographica Section D-biological Crystallography 15 Citations	The method has extended the applicability of the ab initio phasing by de novo models approach.
Open access•Journal Article•DOI Ab initio Investigation of Elasticity and Stability of Metal Aluminum Weixue Li, Tzuchiang Wang - Show less +1 more 04 Apr 1998-arXiv: Materials Science 55 Citations	Our results add to the existing ab initio database for use in fitting and testing interatomic potentials.
Journal Article•DOI Adsorption of NH3 on MgO(100): a comparative study of ab initio and semi-classical calculations Yves Ferro, Abdul-Rahman Allouche, Furio Corà, Cesare Pisani, Claude Girardet - Show less +4 more 20 Feb 1995-Surface Science 42 Citations	It is shown that the latter two ab initio methods offer complementary information and their results are fairly consistent with the available data.

My columns

Related Questions

Which is better to perform molecular orbital calculation ab initio, PM3 or B3LYP?4 answersPM3 and B3LYP are both methods used for performing molecular orbital calculations ab initio. According to the abstracts, PM3 is considered more accurate for predicting the geometry of Sb(III) complexes and is recommended for studying Sb(III) complexes with a variety of ligands. On the other hand, B3LYP is a density functional theory (DFT) approximation widely used in quantum chemical computations, particularly in combination with small atomic orbital basis sets of double-zeta quality. B3LYP has been shown to accurately estimate the energies of highest occupied and lowest unoccupied molecular orbitals, as well as band gaps, for large molecules. Therefore, the choice between PM3 and B3LYP depends on the specific molecular system and the properties of interest.

How do I install Abinitio?5 answers

How do you run an Abinitio graph in Unix?9 answers

How to check EME version in ab initio?7 answers

How to create pset in ab initio?4 answers

What is the latest version of Abinitio?5 answers

See what other people are reading

What's the shape of parachutes?

Parachutes come in various shapes depending on their design and purpose. Shapes include cruciform-type with regular polygons and lens-shaped panels for cargo delivery, concave parachutes with spiral brakes to control descent, and axisymmetric designs affecting performance and stress distribution. Automated analysis systems consider different canopy layouts, materials, and features like vents, reinforcing frameworks, and non-flat configurations for structural integrity. Additionally, discrete elastic and aerodynamic models analyze shape formation, stress distribution, and aerodynamic characteristics of parachutes with different initial shapes and angles of attack, comparing numerical results with wind tunnel data. These diverse shapes and designs cater to specific needs such as cargo delivery, controlled descent, and optimized performance in various conditions.What is the global reaction mechanism for N2O C3H6 mixture?

The global reaction mechanisms for various reactions involving N2O and C3H6 have been extensively studied in different contexts. For instance, the reaction mechanism of NO–C3H6–CO–O2 over NiFe2O4 involves the reduction of NO by C3H6 under three-way catalytic conditions, with acetate species reacting with NO–O2 to form N2 via NCO. Additionally, a global ab initio interpolated potential-energy surface for the H + N2O → OH + N2 reaction highlights the main mechanisms involving indirect processes and direct abstraction processes. Furthermore, the ion–molecule reaction of benzene anion with nitrous oxide has been characterized, revealing main pathways and competitive reactive pathways. These studies collectively contribute to understanding the complex global reaction mechanisms of N2O and C3H6 mixtures in various chemical processes.How to present bimodal and monomodal distribution of particles in piezocomposites?

To present bimodal and monomodal distributions of particles in piezocomposites, one can utilize different particle sizes to achieve distinct properties. Research shows that bimodal distributions, containing a mix of micro and nano particles, enhance mechanical properties like bending strength and fracture energy in composites. Additionally, in magnetostrictive composites, an optimized bimodal distribution increases packing density and magnetostrictive strains compared to polydispersed and monodispersed distributions. For piezoelectric polymer composites, incorporating particles with sizes ranging from 0.25 to 1 times the composite thickness results in satisfactory piezoelectric characteristics. Furthermore, utilizing lead zirconate titanate particles with a mixture of tetragonal and rhombohedral crystals can enhance the piezoelectric properties of the composite material.Has biomimetic mineralisation of a calcium phosphate a slightly alkaline environment?

Biomimetic mineralization of calcium phosphate in a slightly alkaline environment has been explored in the context of enzyme-assisted mineralization and biomimetic-chemically induced carbonate precipitation. The studies indicate that the alkaline phosphatase enzyme plays a crucial role in regulating orthophosphate ions for mineralization. Additionally, the presence of boric acid as a crystal modifier in a slightly alkaline environment affects the efficiency of the mineralization process, with boric acid consumption leading to decreased reinforcement efficiency. These findings suggest that while biomimetic mineralization processes can occur in slightly alkaline conditions, the presence of specific modifiers and environmental factors can influence the outcomes of the mineralization process.What are the classical and non-classical theories used to explain the mechanism of biomimetic CaP mineralisation?

Classical theories of biomimetic CaP mineralization involve the study of in vivo systems, often focusing on matrix vesicles (MVs). Non-classical theories, explored by physicochemists, center around collagen intrafibrillar mineralization through in vitro acellular models. The process of biomimetic mineralization is controlled by organic molecules like peptides, which can precisely regulate the morphology, size, and composition of mineralized materials. Peptides act as templates for the nucleation and growth of inorganic nanomaterials, offering high catalytic efficiency and biotherapeutic functions. Computer simulations and experimental verification have shown that phosphate ions play a crucial role in biomineralization, with proteins providing nucleation domains and promoting hydroxyapatite phase precipitation, crucial for bone repair materials development.What does slightly alkaline environment mean for biomimetic mineralization of calcium phosphate?

In the context of biomimetic mineralization of calcium phosphate, a slightly alkaline environment plays a crucial role. Researchhighlights that an alkaline milieu is essential for determining initial mineral precipitation and morphology, with a pH of around 8.5 being decisive for alkaline phosphatase activity and mineral formation. Additionally, studiesemphasize that an alkaline pH promotes the formation of substituted hydroxyapatite (HAP) by incorporating ions like CO32− and F− into the lattice structure. This alkaline environment not only influences the mineralization process but also affects the efficiency and outcomes of biomimetic mineralization methods. Therefore, maintaining a slightly alkaline environment is vital for successful biomimetic mineralization of calcium phosphate, ensuring proper crystal formation and structural integrity.What is the energy bandgap of fullerene C60-Si compared to C60-Ge?

The energy bandgap of fullerene C60-Si is lower compared to C60-Ge. Ab initio density functional theory calculations on Si and Ge doped C60 complexes show that Si doped complexes are stable up to 9 atoms, while Ge doped complexes are stable up to 4 atoms. Additionally, DFT calculations on stable C60, C59Si, and C59N hetero fullerenes reveal a strong correlation between the stability of pure C60 fullerene and the numbers of different C-C bonds. These findings suggest that the introduction of Si or Ge atoms affects the electronic properties of the fullerenes, influencing their energy bandgaps. Further research could delve deeper into the specific energy levels and band structures of C60-Si and C60-Ge to elucidate the differences in their bandgaps.Can the biomimetic mineralization of calcium phosphate be enhanced at pH 8??

Biomimetic mineralization of calcium phosphate can be enhanced at pH 8, as demonstrated by various studies. At pH 8, hydroxyapatite with a hexagonal structure is formed, showing high fidelity in directing the formation of calcium phosphate with distinct morphologies. Additionally, enzyme-assisted mineralization under physiologically relevant conditions has shown the formation of substituted hydroxyapatite, with changes in crystallographic unit cell parameters based on enzyme substrate concentrations. Furthermore, polyphosphate modification of gelatin has been proven to increase the saturation of in-situ mineralization, leading to enhanced mechanical properties and osteogenesis, which could be beneficial at pH 8 as well. Therefore, the combination of these findings suggests that biomimetic mineralization of calcium phosphate can indeed be enhanced at pH 8.¿What is MarTech?

MarTech, short for Marketing Technology, encompasses the use of technology to streamline marketing processes and achieve marketing goals effectively. It involves utilizing tools and platforms to analyze consumer behavior, automate marketing campaigns, and optimize strategies for better results. MarTech can include various technologies like data analytics, AI, CRM systems, and automation software to enhance marketing efforts. Additionally, MarTech can also involve the implementation of real-time control systems, such as the Multi-threaded Application Real-Time executor (MARTe), which provides a framework for developing and deploying real-time applications like control systems. By leveraging MarTech, businesses can improve their targeting, personalization, and overall efficiency in reaching and engaging with their target audience.What is the role of water molecules in generating a magnetic field?

Water molecules play a significant role in generating a magnetic field through various mechanisms. In the context of Magnetic Resonance Imaging (MRI), the emission of radio waves by the protons in water molecules interacting with a magnetic field leads to the detection of energy released as the protons realign their spins. Additionally, thermal agitation induces rotational motion of hydrogens in water molecules, creating an electric current in a magnetic field, resulting in a Lorentz force that affects the molecule's movement. Furthermore, the presence of lattice water molecules in Dy2-SMMs affects the magnetic interactions, leading to differences in magnetic properties due to changes in the J values and suppression of quantum tunneling of magnetization. Overall, water molecules contribute to the generation of magnetic fields through their interactions with external fields and their impact on molecular movements and magnetic properties.What factors influence the no yield stage of the load-deflection curve in materials science?

The no yield stage of the load-deflection curve in materials science is influenced by various factors. In densified wood, factors such as wood species, degree of densification, material thickness, and number of loading cycles affect the deflection at the proportionality limit and yield point. Additionally, the dynamic properties of dislocation under stress pulses impact the yield point definition and delayed deformation at elevated loading rates. Thixotropic materials exhibit time-dependent changes in viscosity and yield stress, affecting the steady-state flow curve. The yield stress may vary with time, showing either constant or time-dependent behavior, depending on the material's characteristics. Understanding these factors is crucial for predicting and analyzing the behavior of materials during the no yield stage of the load-deflection curve.