Density functional theory in the solid state.

Density functional theory in the solid state.

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering...

Bibliografiset tiedot
Päätekijät:	Hasnip, P, Refson, K, Probert, M, Yates, JR, Clark, S, Pickard, C
Aineistotyyppi:	Journal article
Kieli:	English
Julkaistu:	2014

Samankaltaisia teoksia

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state.
Tekijä: Joyce, SA, et al.
Julkaistu: (2008)

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
Tekijä: Milman, V, et al.
Julkaistu: (2010)

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
Tekijä: Milman, V, et al.
Julkaistu: (2010)

Reproducibility in density functional theory calculations of solids
Tekijä: Lejaeghere, K, et al.
Julkaistu: (2016)

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.
Tekijä: Joyce, SA, et al.
Julkaistu: (2007)

High-pressure crystal structure prediction of calcium borohydride using density functional theory
Tekijä: Aeberhard, P, et al.
Julkaistu: (2011)

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
Tekijä: Sturniolo, S, et al.
Julkaistu: (2016)

Density functional theory studies of solid density plasmas
Tekijä: Hollebon, P
Julkaistu: (2019)

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
Tekijä: Harris, R, et al.
Julkaistu: (2006)

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
Tekijä: Morris, A, et al.
Julkaistu: (2014)

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
Tekijä: Morris, A, et al.
Julkaistu: (2014)

Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach
Tekijä: Rees, G, et al.
Julkaistu: (2020)

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen.
Tekijä: Yates, JR, et al.
Julkaistu: (2005)

Experimental and density functional study of Mn doped Bi₂Te₃ topological insulator
Tekijä: Ghasemi, A, et al.
Julkaistu: (2016)

An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy.
Tekijä: Yates, JR, et al.
Julkaistu: (2005)

netDFT: JAVA Density Functional Theory for solid
Tekijä: Agung Danu Wijaya, et al.
Julkaistu: (2023-07-01)

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.
Tekijä: De Gortari, I, et al.
Julkaistu: (2010)

Solid state physics : an introduction to its theory/
Tekijä: Clark, H. (Hylton)
Julkaistu: (1968)

Experimental and density functional study of Mn doped Bi2Te3 topological insulator
Tekijä: A. Ghasemi, et al.
Julkaistu: (2016-12-01)

Solid-State Luminescent Materials Containing Both Indole and Pyrimidine Moieties: Design, Synthesis, and Density Functional Theory Calculations
Tekijä: Osama Younis, et al.
Julkaistu: (2022-04-01)

<sup>13</sup>C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study
Tekijä: Hadeel Moustafa, et al.
Julkaistu: (2023-07-01)

Dynamic density functional theory of solid tumor growth: Preliminary models
Tekijä: Arnaud Chauviere, et al.
Julkaistu: (2012-03-01)

Assessing Density-Functional Theory for Equation-Of-State
Tekijä: Per Söderlind, et al.
Julkaistu: (2018-02-01)

Theory of momentum-resolved phonon spectroscopy in the electron microscope
Tekijä: Nicholls, R, et al.
Julkaistu: (2019)

Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory
Tekijä: Joshua D. Hartman, et al.
Julkaistu: (2021-10-01)

Solid-state theory/
Tekijä: 196279 Sachs, Mendel
Julkaistu: (1974)

Solid state theory/
Tekijä: Harrison, Walter A. (Walter Ashley), 1930-
Julkaistu: (1970)

Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic
Tekijä: Silas, P, et al.
Julkaistu: (2008)

On the Total Electronic Density of States of Disordered Solids
Tekijä: M. A. Grado-Caffaro, et al.
Julkaistu: (1998-01-01)

Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods
Tekijä: Margarita Clara Alvarez-Ros, et al.
Julkaistu: (2014-06-01)

Prediction of NMR parameters in the solid-state
Tekijä: Yates J.
Julkaistu: (2012-06-01)

From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Tekijä: Paul Geerlings
Julkaistu: (2022-09-01)

Group theory in solid-state physics/
Tekijä: Cracknell, Arthur P.
Julkaistu: (1975)

Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm
Tekijä: Edward J. Higgins, et al.
Julkaistu: (2019-08-01)

Effect of solid-electrolyte pellet density on failure of solid-state batteries
Tekijä: Mouhamad S. Diallo, et al.
Julkaistu: (2024-01-01)

Probing heteronuclear (15)N-(17)O and (13)C-(17)O connectivities and proximities by solid-state NMR spectroscopy.
Tekijä: Hung, I, et al.
Julkaistu: (2009)

Density Functional Theory of Highly Excited States of Coulomb Systems
Tekijä: Ágnes Nagy
Julkaistu: (2021-06-01)

Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
Tekijä: Aeberhard, P, et al.
Julkaistu: (2012)

Solid state theory in metallurgy
Tekijä: 218304 Wilkes, Peter

Introduction to solid-state theory /
Tekijä: 229003 Madelung, Otfried
Julkaistu: (1978)