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...

وصف كامل

التفاصيل البيبلوغرافية
المؤلفون الرئيسيون:	Hasnip, P, Refson, K, Probert, M, Yates, JR, Clark, S, Pickard, C
التنسيق:	Journal article
اللغة:	English
منشور في:	2014

مواد مشابهة

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state.
حسب: Joyce, SA, وآخرون
منشور في: (2008)

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
حسب: Milman, V, وآخرون
منشور في: (2010)

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
حسب: Milman, V, وآخرون
منشور في: (2010)

Reproducibility in density functional theory calculations of solids
حسب: Lejaeghere, K, وآخرون
منشور في: (2016)

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.
حسب: Joyce, SA, وآخرون
منشور في: (2007)

High-pressure crystal structure prediction of calcium borohydride using density functional theory
حسب: Aeberhard, P, وآخرون
منشور في: (2011)

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
حسب: Sturniolo, S, وآخرون
منشور في: (2016)

Density functional theory studies of solid density plasmas
حسب: Hollebon, P
منشور في: (2019)

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
حسب: Harris, R, وآخرون
منشور في: (2006)

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
حسب: Morris, A, وآخرون
منشور في: (2014)

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes
حسب: Morris, A, وآخرون
منشور في: (2014)

Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach
حسب: Rees, G, وآخرون
منشور في: (2020)

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen.
حسب: Yates, JR, وآخرون
منشور في: (2005)

Experimental and density functional study of Mn doped Bi₂Te₃ topological insulator
حسب: Ghasemi, A, وآخرون
منشور في: (2016)

An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy.
حسب: Yates, JR, وآخرون
منشور في: (2005)

netDFT: JAVA Density Functional Theory for solid
حسب: Agung Danu Wijaya, وآخرون
منشور في: (2023-07-01)

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.
حسب: De Gortari, I, وآخرون
منشور في: (2010)

Solid state physics : an introduction to its theory/
حسب: Clark, H. (Hylton)
منشور في: (1968)

Experimental and density functional study of Mn doped Bi2Te3 topological insulator
حسب: A. Ghasemi, وآخرون
منشور في: (2016-12-01)

Solid-State Luminescent Materials Containing Both Indole and Pyrimidine Moieties: Design, Synthesis, and Density Functional Theory Calculations
حسب: Osama Younis, وآخرون
منشور في: (2022-04-01)

<sup>13</sup>C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study
حسب: Hadeel Moustafa, وآخرون
منشور في: (2023-07-01)

Dynamic density functional theory of solid tumor growth: Preliminary models
حسب: Arnaud Chauviere, وآخرون
منشور في: (2012-03-01)

Assessing Density-Functional Theory for Equation-Of-State
حسب: Per Söderlind, وآخرون
منشور في: (2018-02-01)

Theory of momentum-resolved phonon spectroscopy in the electron microscope
حسب: Nicholls, R, وآخرون
منشور في: (2019)

Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory
حسب: Joshua D. Hartman, وآخرون
منشور في: (2021-10-01)

Solid-state theory/
حسب: 196279 Sachs, Mendel
منشور في: (1974)

Solid state theory/
حسب: Harrison, Walter A. (Walter Ashley), 1930-
منشور في: (1970)

Density-functional investigation of the rhombohedral to simple-cubic phase transition of arsenic
حسب: Silas, P, وآخرون
منشور في: (2008)

On the Total Electronic Density of States of Disordered Solids
حسب: M. A. Grado-Caffaro, وآخرون
منشور في: (1998-01-01)

Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods
حسب: Margarita Clara Alvarez-Ros, وآخرون
منشور في: (2014-06-01)

Prediction of NMR parameters in the solid-state
حسب: Yates J.
منشور في: (2012-06-01)

From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
حسب: Paul Geerlings
منشور في: (2022-09-01)

Group theory in solid-state physics/
حسب: Cracknell, Arthur P.
منشور في: (1975)

Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm
حسب: Edward J. Higgins, وآخرون
منشور في: (2019-08-01)

Effect of solid-electrolyte pellet density on failure of solid-state batteries
حسب: Mouhamad S. Diallo, وآخرون
منشور في: (2024-01-01)

Probing heteronuclear (15)N-(17)O and (13)C-(17)O connectivities and proximities by solid-state NMR spectroscopy.
حسب: Hung, I, وآخرون
منشور في: (2009)

Density Functional Theory of Highly Excited States of Coulomb Systems
حسب: Ágnes Nagy
منشور في: (2021-06-01)

Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
حسب: Aeberhard, P, وآخرون
منشور في: (2012)

Solid state theory in metallurgy
حسب: 218304 Wilkes, Peter

Introduction to solid-state theory /
حسب: 229003 Madelung, Otfried
منشور في: (1978)