|
Thermal decomposition of ammonium perchlorate
|
journal
|
April 2006 |
|
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
|
journal
|
July 2005 |
|
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
|
journal
|
June 2006 |
|
Studies on electronegativity equalization
|
journal
|
September 1991 |
|
Special points for Brillouin-zone integrations
|
journal
|
June 1976 |
|
Combined Experimental and Computational Hydrostatic Compression Study of Crystalline Ammonium Perchlorate
|
journal
|
September 2011 |
|
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
|
journal
|
May 1994 |
|
Perspective on density functional theory
|
journal
|
April 2012 |
|
Chemical reactivity through structure-stability landscape
|
journal
|
May 2014 |
|
Ammonium tetraoxoiodate(VII)
|
journal
|
June 1999 |
|
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
|
Comparative DFT and DFT-D studies on structural, electronic, vibrational and absorption properties of crystalline ammonium perchlorate
|
journal
|
January 2016 |
|
Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate
|
journal
|
January 2008 |
|
Projector augmented-wave method
|
journal
|
December 1994 |
|
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
|
journal
|
May 2006 |
|
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
|
journal
|
September 1992 |
|
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
|
journal
|
February 1996 |
|
Unusual Energetic Periodate, Sulfate and Amino‐bistetrazolate Salts of the Trinitropropylammonium Cation
|
journal
|
January 2020 |
|
A quantum theory of molecular structure and its applications
|
journal
|
July 1991 |
|
Accurate and efficient algorithm for Bader charge integration
|
journal
|
February 2011 |
|
Valence States in Molecules. 3. Transferable Vibrational Force Constants from Homonuclear Data
|
journal
|
December 1998 |
|
Thermal decomposition of ammonium perchlorate—A TGA-FTIR-MS study: Part II
|
journal
|
July 2017 |
|
Improved grid-based algorithm for Bader charge allocation
|
journal
|
January 2007 |
|
Elastic and thermoelastic properties of isotypic KClO4, RbClO4, CsClO4, TlClO4, NH4ClO4, TlBF4, NH4BF4 and BaSO4
|
journal
|
November 1990 |
|
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
|
journal
|
February 2009 |
|
A grid-based Bader analysis algorithm without lattice bias
|
journal
|
January 2009 |
|
Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field
|
journal
|
December 2018 |
|
Predicting the reactivity of energetic materials: an ab initio multi-phonon approach
|
journal
|
January 2019 |
|
Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping
|
journal
|
February 2021 |
|
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
|
The mechanochemical excitation of crystalline LiN3
|
journal
|
January 2023 |
|
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
|
Hybrid functionals based on a screened Coulomb potential
|
journal
|
May 2003 |
|
Comparative DFT Study of Crystalline Ammonium Perchlorate and Ammonium Dinitramide
|
journal
|
April 2008 |
|
All-electron pseudopotentials
|
journal
|
November 1998 |
|
Atoms in molecules
|
journal
|
January 1985 |
|
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
|
journal
|
August 1954 |
|
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
|
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
|
journal
|
July 2020 |
|
Vibrationally induced metallisation of the energetic azide α-NaN 3
|
journal
|
January 2018 |
|
Effect of pressure and sample type on decomposition of ammonium perchlorate
|
journal
|
June 2006 |
|
Effects of pressure on the structure and lattice dynamics of ammonium perchlorate: A combined experimental and theoretical study
|
journal
|
July 2018 |
|
First principles phonon calculations in materials science
|
journal
|
November 2015 |
|
On the initiation of chemical reactions by electronic excitations in molecular solids
|
journal
|
March 2003 |
|
A first‐principles investigation of the hydrogen bond interaction and the sensitive characters in cis‐1,3,4,6‐tetranitrooctahydroimidazo‐[4,5‐d]imidazole
|
journal
|
January 2011 |
|
Necessary and sufficient elastic stability conditions in various crystal systems
|
journal
|
December 2014 |
|
A three-dimensional X-ray redetermination of the crystal structure of ammonium perchlorate
|
journal
|
August 1975 |
|
Understanding band gaps of solids in generalized Kohn–Sham theory
|
journal
|
March 2017 |
|
First-principles band gap criterion for impact sensitivity of energetic crystals: a review
|
journal
|
February 2010 |
|
Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials
|
journal
|
January 2009 |
|
Finite Elastic Strain of Cubic Crystals
|
journal
|
June 1947 |
|
Calculation of Detonation Parameters by EXPLO5 Computer Program
|
journal
|
September 2004 |
|
Development of Modern Solid Propellants
|
journal
|
November 2003 |
|
Atoms in Molecules
|
book
|
December 1990 |
|
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
|
journal
|
June 2016 |
|
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
|
journal
|
January 1934 |
|
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
|
Polymorphism, Phase Transition, and Lattice Dynamics of Energetic Oxidizer Ammonium Perchlorate under High Pressure
|
journal
|
January 2019 |
|
Strongly Constrained and Appropriately Normed Semilocal Density Functional
|
journal
|
July 2015 |
|
A fast and robust algorithm for Bader decomposition of charge density
|
journal
|
June 2006 |
|
Structural Properties of Ammonium Perchlorate Compressed to 5.6 GPa
|
journal
|
November 2000 |
|
Insight into the elastic, electronic properties, anisotropy in elasticity of Manganese Borides
|
journal
|
July 2019 |
|
Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.
|
journal
|
October 1985 |
|
Electrophilicity Index
|
journal
|
March 1999 |
|
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
|
journal
|
July 2004 |
|
First-Principles Investigations on Structural and Elastic Properties of Orthorhombic TiAl under Pressure
|
journal
|
April 2017 |
|
Elastic and elasto-optic constants of ammonium perchlorate
|
journal
|
January 1976 |
|
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
|
Ammonium perchlorate structure and dynamics at low temperatures
|
journal
|
April 1988 |
|
Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
|
journal
|
January 1929 |
|
First principles investigations of structural, electronic and elastic properties of ammonium perchlorate under high pressures
|
journal
|
January 2016 |
|
Valence states and a universal potential energy curve for covalent and ionic bonds
|
journal
|
October 1995 |
|
Theoretical predictions of structure and related properties of intermetallics
|
journal
|
April 1992 |
|
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
|
journal
|
January 2006 |
|
Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review
|
journal
|
June 2012 |
|
A complete basis set model chemistry. VII. Use of the minimum population localization method
|
journal
|
April 2000 |
|
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
|
journal
|
February 2002 |