density functional - Robuta Search

https://www.nist.gov/publications/elastic-properties-bulk-and-low-dimensional-materials-using-van-der-waals-density

Elastic properties of bulk and low-dimensional materials using Van der Waals density functional |...

In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functiona

elastic properties bulk low dimensional

https://www.arxiv.org/abs/2109.08105

[2109.08105] Density Functional Equation of State and Its Application to the Phenomenology of...

Abstract page for arXiv paper 2109.08105: Density Functional Equation of State and Its Application to the Phenomenology of Heavy-Ion Collisions

equation of state density functional application

https://www.scirp.org/journal/paperinformation?paperid=131778

Density Functional Calculations of the Mechanical, Electronic and Dynamical Properties of...

An analysis of mechanical, electronic and dynamical properties of antiperovskite Ca3BO (B = Pb, Ge, Sn) in cubic phase space group Pm-3m (221) has been studied...

density functional calculations mechanical electronic dynamical

https://www.nist.gov/publications/examining-experimental-raman-mode-behavior-mono-and-bilayer-2h-tase2-density-functional

Examining Experimental Raman Mode Behavior in Mono- and Bilayer 2H-TaSe2 via Density Functional...

examining experimental raman mode behavior

https://www.mdpi.com/2674-0389/2/4/28

Density Functional Theory Insight into Chemical Vapor Infiltration | MDPI

Chemical Vapor Infiltration (CVI) has proven remarkably successful in producing strong and lightweight ceramic matrix composite materials.

density functional theory chemical vapor infiltration insight mdpi

https://www.mdpi.com/1420-3049/27/17/5437

Density Functional Theory Study on NiNx (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene

In this study, using the application of density functional theory, the mechanism of graphene-NiNx (x = 1, 2, 3, 4) series non-noble metal catalysts in...

density functional theory study x

https://arxiv.org/abs/cond-mat/0204104v2

[cond-mat/0204104v2] Density Functional Theory versus the Hartree Fock Method: Comparative...

Abstract page for arXiv paper cond-mat/0204104v2: Density Functional Theory versus the Hartree Fock Method: Comparative Assessment

density functional theory cond mat versus hartree

https://warwick.ac.uk/fac/sci/maths/research/events/2016-17/symposium/dftac/

Density Functional Theory and Beyond: Analysis and Computation

density functional theory beyond analysis computation