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Reliable TD-DFT Prediction of NIR Absorption in Laser-Sensitive Energetic Complexes: Benchmarking and Excitation Analysis
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Outgoing claims: the papers this work cites, builds on, or argues with.
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DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations
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A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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Review on the laser-induced performance of photothermal materials for ignition application
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Molecular and electronic structure, spectroscopic and electrochemical properties of Copper(II) complexes: Experimental and DFT studies
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Metal-Determined Explosive Characteristics of M(NO 3 ) 2 (1-AT) x of Thermal and Laser Ignition (M 2+ = Cr 2+ , Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+ ; x = 2 or 3)
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Balancing the Energy and Sensitivity of Primary Explosives: Using Isomers to Prepare Energetic Coordination Compounds
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Laser Initiation of Fe(II) Complexes of 4-Nitro-pyrazolyl Substituted Tetrazine Ligands
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Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots
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Comparison of 1-Propyl-5 H -tetrazole and 1-Azidopropyl-5 H -tetrazole as Ligands for Laser Ignitable Energetic Materials
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Evolution of Oxidizing Inorganic Metal Salts: Ultrafast Laser Initiation Materials Based on Energetic Cationic Coordination Polymers
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Ab initio molecular orbital theory
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Density Functionals with Broad Applicability in Chemistry
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
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Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
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Nitrogen-Rich 5-(1-Methylhydrazinyl)tetrazole and its Copper and Silver Complexes
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Bioinorganic Chemistry Modeled with the TPSSh Density Functional
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Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and Misjudged Energetic Anion
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A series of energetic metal pentazolate hydrates
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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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Exoergic pathways triggered by O/H radicals in different metallic carbohydrazide perchlorates (M 2+ = Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Zn 2+ and Cd 2+ )
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Energetic copper( ii ) quadridentate chelate: a novel green laser-sensitive primary explosive
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Excitation energies in density functional theory: An evaluation and a diagnostic test
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Systematic optimization of long-range corrected hybrid density functionals
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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
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Density-functional thermochemistry. III. The role of exact exchange
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An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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Assessment of dispersion correction methods within density functional theory for energetic materials
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On the laser ignition and initiation of explosives
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Density-functional exchange-energy approximation with correct asymptotic behavior
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B972-PFD: A High Accuracy Density Functional Method for Dispersion Correction
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