Research graph
References from The Role of Electron–Phonon Interactions on Electronic Transitions of Molecular Energetic Crystals. Local targets link to admitted publications; unresolved targets remain external evidence.
Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types
10.1002/chem.200802134 · 2009 · External reference
Experimentally Derived Charge Density of Halogen Bonds to Heavy Pnictogens: Revealing Electronic Structure and Validating Density Functional Theory Approaches
10.1021/jacs.5c16985 · 2025 · External reference
Atomic-Scale Visualization of Ultrafast Bond Breaking in X-Ray-Excited Diamond
10.1103/physrevlett.126.117403 · 2021 · External reference
Electronic Structure Effects During Cooperative Phase Transitions in Organic Semiconductor Single Crystals
10.1002/aelm.70457 · 2026 · External reference
Structural phase transition and electronic properties of two-dimensional NbOI2
10.1103/physrevb.109.184103 · 2024 · External reference
Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
10.1021/acs.jctc.2c00674 · 2023 · External reference
Time-Resolved Photoemission Electron Microscopy on a ZnO Surface Using an Extreme Ultraviolet Attosecond Pulse Pair
10.1002/apxr.202300122 · 2024 · External reference
Attosecond diffraction imaging of electron dynamics in solids
10.1103/physrevresearch.7.l022042 · 2025 · External reference
Electron pressure drives THz phonons in metal-metal superlattices
10.1038/s41467-026-73927-y · 2026 · External reference
Mechanically and electrically tunable Rashba-Edelstein effect in ferroelectric semiconductors, CsGe X3(X = I, Br, Cl)
10.1103/gkt2-x7mm · 2025 · External reference
Correlation of Vibrational Excitations and Electronic Structure with Submolecular Resolution
10.1021/acs.jpcc.8b11776 · 2019 · External reference
Persistent and Quasipersistent Spin Textures in Halide Perovskites Induced by Uniaxial Stress
10.1021/acs.jpclett.3c02248 · 2023 · External reference
First-principles band gap criterion for impact sensitivity of energetic crystals: a review
10.1007/s11224-010-9596-8 · 2010 · External reference
Shaping the future of energetic materials: breakthroughs, barriers, and emerging frontiers
10.1039/d5cc04730g · 2025 · External reference
Advancements in methodologies and techniques for the synthesis of energetic materials: A review
10.1016/j.enmf.2024.06.002 · 2024 · External reference
Review of Phase Transformations in Energetic Materials as a Function of Pressure and Temperature
10.1021/acs.jpcc.9b04885 · 2019 · External reference
The Future of Synthesis Chemistry in Energetics
10.1002/prep.202380331 · 2023 · External reference
Review on Laser Initiation of Energetic Materials
10.1002/prep.12037 · 2025 · External reference
The crystal structure of α-HMX and a refinement of the structure of β-HMX
10.1107/s0365110x63001651 · 1963 · External reference
The crystal structure of ß-RDX─an elusive form of an explosive revealed
10.1039/b817966b · 2009 · External reference
Structural Defect Evolution of TATB-Based Compounds Induced by Processing Operations and Thermal Treatments
10.1002/prep.201600003 · 2016 · External reference
Crystal structure prediction of CL-20 polymorphs using a tailor-made polarizable force field
10.1039/d3ce00256j · 2023 · External reference
Spectroscopic Determination of Impact Sensitivities of Explosives
10.1021/jp961771l · 1997 · External reference
Photoinduced metallization of excitonic insulators
10.1103/physrevb.105.245126 · 2022 · External reference
Pressure-temperature dependence of the β-δ polymorph interconversion in octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine
10.1021/j100463a015 · 1980 · External reference
Dynamic measurement of the HMX β-δ phase transition by second harmonic generation
10.1103/physrevlett.82.1213 · 1999 · External reference
The β-δ phase transition in the energetic nitramine octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine: Thermodynamics
10.1063/1.1495398 · 2002 · External reference
Initial decomposition of HMX energetic material from quantum molecular dynamics and the molecular structure transition of β-HMX to δ-HMX
10.1021/acs.jpcc.9b01169 · 2019 · External reference
Structures, mechanical properties, equations of state, and electronic properties of ß-HMX under hydrostatic pressures: a DFT-D2 study
10.1039/c4cp02193b · 2014 · External reference
Anomalous Excitonic Dynamics in the Pressure-Induced Metallization Regime of Molecular Energetic Crystals
10.1021/acs.jpcc.6c02000 · 2026 · External reference
Time-resolved Raman spectroscopy study of rapid compressed ß-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) using a dynamic diamond anvil cell
10.1016/j.saa.2026.127886 · 2026 · External reference
Phase Confirmation and Equation of State of ß-HMX under 40 GPa
10.1021/acs.jpcc.9b09061 · 2019 · External reference
Phase transitions and chemical reactions of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure and high temperature
10.1039/c8ra10638j · 2019 · External reference
A microscopic theory of compressive wave-induced reactions in solid explosives
10.1063/1.443065 · 1982 · External reference
Shock-induced molecular excitation in solids
10.1103/physrevb.29.5891 · 1984 · External reference
Shocked Energetic Molecular Materials: Chemical Reaction Initiation and Hot Spot Formation
10.1557/proc-296-379 · 1992 · External reference
Unraveling the impact sensitivity mechanism of energetic materials from vibrational and electronic energy transfer
10.1016/j.isci.2025.113836 · 2025 · External reference
A Pathway to the Athermal Impact Initiation of Energetic Azides
10.1021/acs.jpcc.8b05285 · 2018 · External reference
Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?
10.1039/d2ra05062e · 2022 · External reference
Shocked molecular solids: vibrational up pumping, defect hot spot formation, and the onset of chemistry
10.1063/1.457838 · 1990 · External reference
Spectroscopic determination of impact sensitivities of explosives
10.1021/jp961771l · 1997 · External reference
Anharmonic vibrational properties of explosives from temperature-dependent Raman
10.1021/jp0523219 · 2005 · External reference
An excitonic mechanism of detonation initiation in explosives
10.1063/1.480922 · 2000 · External reference
Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials
10.1103/physrevb.67.235101 · 2003 · External reference
Predicting the reactivity of energetic materials: an ab initio multi-phonon approach
10.1039/c9ta06209b · 2019 · External reference
Electron-phonon coupling in correlated metals: A dynamical mean-field theory study
10.1103/467t-z5b2 · 2025 · External reference
Theory of the temperature dependence of the direct gap of germanium
10.1103/physrevb.23.1495 · 1981 · External reference
Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity screening
10.1103/physrevb.110.184517 · 2024 · External reference
Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1–xKxBiO3
10.1103/physrevlett.122.186402 · 2019 · External reference
Electron-phonon physics from first principles using the EPW code
10.1038/s41524-023-01107-3 · 2023 · External reference
Density functional theory and the band gap problem
10.1002/qua.560280846 · 1985 · External reference
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
10.1063/5.0196706 · 2024 · External reference
Electron-phonon interactions from first principles
10.1103/revmodphys.89.015003 · 2017 · External reference
Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method
10.1103/physrevb.100.174304 · 2019 · External reference
Temperature dependence of band gaps in Si and Ge
10.1103/physrevb.31.2163 · 1985 · External reference
Many-Body Effects on the Zero-Point Renormalization of the Band Structure
10.1103/physrevlett.112.215501 · 2014 · External reference
Phonon-induced renormalization of electron wave functions
10.1103/physrevb.101.121102 · 2020 · External reference
Molecular Structures, Dipole Moments, and Electronic Properties of ß-HMX under External Electric Field from First-Principles Calculations
10.1021/acs.jpca.4c00375 · 2024 · External reference
First-Principles Study of the Four Polymorphs of Crystalline Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
10.1021/jp075056v · 2007 · External reference
Electrical doping in halide perovskites
10.1038/s41578-021-00286-z · 2021 · External reference
Predicting thermal conductivity in energetic materials: A microstructural and elemental approach to phonon transport
10.1016/j.rineng.2026.110671 · 2026 · External reference
Thermal conductivity tensor of ß-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (ß-HMX) as a function of pressure and temperature
10.1063/5.0063163 · 2021 · External reference
A method to calculate the thermal conductivity of HMX under high pressure
10.1080/14786435.2011.637981 · 2012 · External reference
Thermal conductivity of energetic materials
10.1080/07370652.2019.1679285 · 2020 · External reference
Single-Crystal, Polarized Raman-Scattering Study of the Molecular and Lattice Vibrations for the Energetic Material Cyclotetramethylenetetranitramine, ß-Polymorph (ß-HMX)
10.1021/cg050219v · 2005 · External reference
Equation of state, phase transition, decomposition of ß-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) at high pressures
10.1063/1.480341 · 1999 · External reference
Bilbao Crystallographic Server: Useful Databases and Tools for Phase-Transition Studies
10.1080/0141159031000076110 · 2003 · External reference
Electronic Structure Effects During Cooperative Phase Transitions in Organic Semiconductor Single Crystals
10.1002/aelm.70457 · ExternalCitation · doi-reference
Time-Resolved Photoemission Electron Microscopy on a ZnO Surface Using an Extreme Ultraviolet Attosecond Pulse Pair
10.1002/apxr.202300122 · ExternalCitation · doi-reference
Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types
10.1002/chem.200802134 · ExternalCitation · doi-reference
Review on Laser Initiation of Energetic Materials
10.1002/prep.12037 · ExternalCitation · doi-reference
Structural Defect Evolution of TATB-Based Compounds Induced by Processing Operations and Thermal Treatments
10.1002/prep.201600003 · ExternalCitation · doi-reference
The Future of Synthesis Chemistry in Energetics
10.1002/prep.202380331 · ExternalCitation · doi-reference
Density functional theory and the band gap problem
10.1002/qua.560280846 · ExternalCitation · doi-reference
First-principles band gap criterion for impact sensitivity of energetic crystals: a review
10.1007/s11224-010-9596-8 · ExternalCitation · doi-reference
Advancements in methodologies and techniques for the synthesis of energetic materials: A review
10.1016/j.enmf.2024.06.002 · ExternalCitation · doi-reference
Unraveling the impact sensitivity mechanism of energetic materials from vibrational and electronic energy transfer
10.1016/j.isci.2025.113836 · ExternalCitation · doi-reference
Predicting thermal conductivity in energetic materials: A microstructural and elemental approach to phonon transport
10.1016/j.rineng.2026.110671 · ExternalCitation · doi-reference
Time-resolved Raman spectroscopy study of rapid compressed ß-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) using a dynamic diamond anvil cell
10.1016/j.saa.2026.127886 · ExternalCitation · doi-reference
Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
10.1021/acs.jctc.2c00674 · ExternalCitation · doi-reference
Molecular Structures, Dipole Moments, and Electronic Properties of ß-HMX under External Electric Field from First-Principles Calculations
10.1021/acs.jpca.4c00375 · ExternalCitation · doi-reference
Anomalous Excitonic Dynamics in the Pressure-Induced Metallization Regime of Molecular Energetic Crystals
10.1021/acs.jpcc.6c02000 · ExternalCitation · doi-reference
A Pathway to the Athermal Impact Initiation of Energetic Azides
10.1021/acs.jpcc.8b05285 · ExternalCitation · doi-reference
Correlation of Vibrational Excitations and Electronic Structure with Submolecular Resolution
10.1021/acs.jpcc.8b11776 · ExternalCitation · doi-reference
Initial decomposition of HMX energetic material from quantum molecular dynamics and the molecular structure transition of β-HMX to δ-HMX
10.1021/acs.jpcc.9b01169 · ExternalCitation · doi-reference
Review of Phase Transformations in Energetic Materials as a Function of Pressure and Temperature
10.1021/acs.jpcc.9b04885 · ExternalCitation · doi-reference
Phase Confirmation and Equation of State of ß-HMX under 40 GPa
10.1021/acs.jpcc.9b09061 · ExternalCitation · doi-reference
Persistent and Quasipersistent Spin Textures in Halide Perovskites Induced by Uniaxial Stress
10.1021/acs.jpclett.3c02248 · ExternalCitation · doi-reference
Single-Crystal, Polarized Raman-Scattering Study of the Molecular and Lattice Vibrations for the Energetic Material Cyclotetramethylenetetranitramine, ß-Polymorph (ß-HMX)
10.1021/cg050219v · ExternalCitation · doi-reference
Pressure-temperature dependence of the β-δ polymorph interconversion in octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine
10.1021/j100463a015 · ExternalCitation · doi-reference
Experimentally Derived Charge Density of Halogen Bonds to Heavy Pnictogens: Revealing Electronic Structure and Validating Density Functional Theory Approaches
10.1021/jacs.5c16985 · ExternalCitation · doi-reference
Anharmonic vibrational properties of explosives from temperature-dependent Raman
10.1021/jp0523219 · ExternalCitation · doi-reference
First-Principles Study of the Four Polymorphs of Crystalline Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
10.1021/jp075056v · ExternalCitation · doi-reference
Spectroscopic determination of impact sensitivities of explosives
10.1021/jp961771l · ExternalCitation · doi-reference
Electron pressure drives THz phonons in metal-metal superlattices
10.1038/s41467-026-73927-y · ExternalCitation · doi-reference
Electron-phonon physics from first principles using the EPW code
10.1038/s41524-023-01107-3 · ExternalCitation · doi-reference
Electrical doping in halide perovskites
10.1038/s41578-021-00286-z · ExternalCitation · doi-reference
The crystal structure of ß-RDX─an elusive form of an explosive revealed
10.1039/b817966b · ExternalCitation · doi-reference
Structures, mechanical properties, equations of state, and electronic properties of ß-HMX under hydrostatic pressures: a DFT-D2 study
10.1039/c4cp02193b · ExternalCitation · doi-reference
Phase transitions and chemical reactions of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure and high temperature
10.1039/c8ra10638j · ExternalCitation · doi-reference
Predicting the reactivity of energetic materials: an ab initio multi-phonon approach
10.1039/c9ta06209b · ExternalCitation · doi-reference
Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?
10.1039/d2ra05062e · ExternalCitation · doi-reference
Crystal structure prediction of CL-20 polymorphs using a tailor-made polarizable force field
10.1039/d3ce00256j · ExternalCitation · doi-reference
Shaping the future of energetic materials: breakthroughs, barriers, and emerging frontiers
10.1039/d5cc04730g · ExternalCitation · doi-reference
The β-δ phase transition in the energetic nitramine octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine: Thermodynamics
10.1063/1.1495398 · ExternalCitation · doi-reference
A microscopic theory of compressive wave-induced reactions in solid explosives
10.1063/1.443065 · ExternalCitation · doi-reference
Shocked molecular solids: vibrational up pumping, defect hot spot formation, and the onset of chemistry
10.1063/1.457838 · ExternalCitation · doi-reference
Equation of state, phase transition, decomposition of ß-HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) at high pressures
10.1063/1.480341 · ExternalCitation · doi-reference
An excitonic mechanism of detonation initiation in explosives
10.1063/1.480922 · ExternalCitation · doi-reference
Thermal conductivity tensor of ß-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (ß-HMX) as a function of pressure and temperature
10.1063/5.0063163 · ExternalCitation · doi-reference
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
10.1063/5.0196706 · ExternalCitation · doi-reference
Bilbao Crystallographic Server: Useful Databases and Tools for Phase-Transition Studies
10.1080/0141159031000076110 · ExternalCitation · doi-reference
Thermal conductivity of energetic materials
10.1080/07370652.2019.1679285 · ExternalCitation · doi-reference
A method to calculate the thermal conductivity of HMX under high pressure
10.1080/14786435.2011.637981 · ExternalCitation · doi-reference
Electron-phonon coupling in correlated metals: A dynamical mean-field theory study
10.1103/467t-z5b2 · ExternalCitation · doi-reference
Mechanically and electrically tunable Rashba-Edelstein effect in ferroelectric semiconductors, CsGe X3(X = I, Br, Cl)
10.1103/gkt2-x7mm · ExternalCitation · doi-reference
Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method
10.1103/physrevb.100.174304 · ExternalCitation · doi-reference
Phonon-induced renormalization of electron wave functions
10.1103/physrevb.101.121102 · ExternalCitation · doi-reference
Photoinduced metallization of excitonic insulators
10.1103/physrevb.105.245126 · ExternalCitation · doi-reference
Structural phase transition and electronic properties of two-dimensional NbOI2
10.1103/physrevb.109.184103 · ExternalCitation · doi-reference
Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity screening
10.1103/physrevb.110.184517 · ExternalCitation · doi-reference
Theory of the temperature dependence of the direct gap of germanium
10.1103/physrevb.23.1495 · ExternalCitation · doi-reference
Shock-induced molecular excitation in solids
10.1103/physrevb.29.5891 · ExternalCitation · doi-reference
Temperature dependence of band gaps in Si and Ge
10.1103/physrevb.31.2163 · ExternalCitation · doi-reference
Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials
10.1103/physrevb.67.235101 · ExternalCitation · doi-reference
Many-Body Effects on the Zero-Point Renormalization of the Band Structure
10.1103/physrevlett.112.215501 · ExternalCitation · doi-reference
Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1–xKxBiO3
10.1103/physrevlett.122.186402 · ExternalCitation · doi-reference
Atomic-Scale Visualization of Ultrafast Bond Breaking in X-Ray-Excited Diamond
10.1103/physrevlett.126.117403 · ExternalCitation · doi-reference
Dynamic measurement of the HMX β-δ phase transition by second harmonic generation
10.1103/physrevlett.82.1213 · ExternalCitation · doi-reference
Attosecond diffraction imaging of electron dynamics in solids
10.1103/physrevresearch.7.l022042 · ExternalCitation · doi-reference
Electron-phonon interactions from first principles
10.1103/revmodphys.89.015003 · ExternalCitation · doi-reference
The crystal structure of α-HMX and a refinement of the structure of β-HMX
10.1107/s0365110x63001651 · ExternalCitation · doi-reference
Shocked Energetic Molecular Materials: Chemical Reaction Initiation and Hot Spot Formation
10.1557/proc-296-379 · ExternalCitation · doi-reference
