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...

Bibliográfalaš dieđut
Váldodahkkit:	Hasnip, P, Refson, K, Probert, M, Yates, JR, Clark, S, Pickard, C
Materiálatiipa:	Journal article
Giella:	English
Almmustuhtton:	2014

Geahča maid

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

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

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

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

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

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

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

Density functional theory studies of solid density plasmas
Dahkki: Hollebon, P
Almmustuhtton: (2019)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Solid-state theory/
Dahkki: 196279 Sachs, Mendel
Almmustuhtton: (1974)

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

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

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

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

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

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

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

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

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

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

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

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

Solid state theory in metallurgy
Dahkki: 218304 Wilkes, Peter

Introduction to solid-state theory /
Dahkki: 229003 Madelung, Otfried
Almmustuhtton: (1978)