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Journal Articles

The anion photoelectron spectrum and diabatization of tetrazolyl

Chris Avanessian, David R. Yarkony
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214312 (2024)
https://doi.org/10.1063/5.0214635
Published: June 2024
View article titled, The anion photoelectron spectrum and diabatization of tetrazolyl
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Journal Articles

UV-VUV absorption spectra of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate in gas phase

Atanu Bhattacharya, Param Jeet Singh, Suman Das
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014303 (2024)
https://doi.org/10.1063/5.0187538
Published: January 2024
View article titled, UV-VUV absorption spectra of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate in gas phase
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Includes: Supplementary data
Journal Articles

Synthesis mechanism of four metallic Cyclo-N5− energetic materials: A theoretical Perspective

Xiang Li, Yao Long, Chong Zhang, Chengguo Sun, Bingcheng Hu, Lei Qin, Jun Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124305 (2023)
https://doi.org/10.1063/5.0167200
Published: September 2023
View article titled, Synthesis mechanism of four metallic Cyclo-N<sub>5</sub><sup>−</sup> energetic materials: A theoretical Perspective
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Journal Articles

High-pressure and temperature neural network reactive force field for energetic materials

Brenden W. Hamilton, Pilsun Yoo, Michael N. Sakano, Md Mahbubul Islam, Alejandro Strachan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144117 (2023)
https://doi.org/10.1063/5.0146055
Published: April 2023
View article titled, High-pressure and temperature neural network reactive force field for energetic materials
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Includes: Supplementary data
Journal Articles

Solution structures and ultrafast vibrational energy dissipation dynamics in cyclotetramethylene tetranitramine

Fan Yang, Lu Shi, Tiantian Dong, Pengyun Yu, Rong Hu, Honglin Wu, Yanqiang Yang, Jianping Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 194305 (2022)
https://doi.org/10.1063/5.0087297
Published: May 2022
View article titled, Solution structures and ultrafast vibrational energy dissipation dynamics in cyclotetramethylene tetranitramine
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Includes: Supplementary data
Journal Articles

Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX

Sergei Izvekov, Betsy M. Rice
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064503 (2021)
https://doi.org/10.1063/5.0057223
Published: August 2021
View article titled, Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in <em>α</em>-RDX
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Includes: Supplementary data
Journal Articles

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

Rebecca K. Lindsey, Sorin Bastea, Nir Goldman, Laurence E. Fried
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164115 (2021)
https://doi.org/10.1063/5.0047800
Published: April 2021
View article titled, Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model
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Includes: Supplementary data
Journal Articles

Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping

Adam A. L. Michalchuk, Jack Hemingway, Carole A. Morrison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 064105 (2021)
https://doi.org/10.1063/5.0036927
Published: February 2021
View article titled, Predicting the impact sensitivities of energetic materials through zone-center phonon up-pumping
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Includes: Supplementary data
Journal Articles

Calculation of the detonation state of HN3 with quantum accuracy

Cong Huy Pham, Rebecca K. Lindsey, Laurence E. Fried, Nir Goldman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224102 (2020)
https://doi.org/10.1063/5.0029011
Published: December 2020
View article titled, Calculation of the detonation state of HN<sub>3</sub> with quantum accuracy
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Includes: Supplementary data
Journal Articles

Heuristics for chemical species identification in dense systems

Betsy M. Rice, William D. Mattson, James P. Larentzos, Edward F. C. Byrd
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 064102 (2020)
https://doi.org/10.1063/5.0015664
Published: August 2020
View article titled, Heuristics for chemical species identification in dense systems
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Includes: Supplementary data
Journal Articles

Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction

Shuyang Yang, Imanuel Bier, Wen Wen, Jiawei Zhan, Saeed Moayedpour, Noa Marom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244122 (2020)
https://doi.org/10.1063/5.0010615
Published: June 2020
View article titled, Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
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Includes: Supplementary data
Journal Articles

Dissipative particle dynamics with reactions: Application to RDX decomposition

Martin Lísal, James P. Larentzos, Michael S. Sellers, Igor V. Schweigert, John K. Brennan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 114112 (2019)
https://doi.org/10.1063/1.5117904
Published: September 2019
View article titled, Dissipative particle dynamics with reactions: Application to RDX decomposition
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Includes: Supplementary data
Journal Articles

Granularity impact on hotspot formation and local chemistry in shocked nanostructured RDX

X. Bidault, N. Pineau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 224703 (2018)
https://doi.org/10.1063/1.5049474
Published: December 2018
View article titled, Granularity impact on hotspot formation and local chemistry in shocked nanostructured RDX
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Includes: Supplementary data
Journal Articles

Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives

Jonathan Bernstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084502 (2018)
https://doi.org/10.1063/1.5012989
Published: February 2018
View article titled, <em>Ab initio</em> study of energy transfer rates and impact sensitivities of crystalline explosives
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Includes: Supplementary data
Journal Articles

Impact of surface energy on the shock properties of granular explosives

X. Bidault, N. Pineau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 034704 (2018)
https://doi.org/10.1063/1.5009072
Published: January 2018
View article titled, Impact of surface energy on the shock properties of granular explosives
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Journal Articles

Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S1 excited state: Ab initio multiple spawning study

Jayanta Ghosh, Harshad Gajapathy, Arindam Konar, Gowrav M. Narasimhaiah, Atanu Bhattacharya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 204302 (2017)
https://doi.org/10.1063/1.4996956
Published: November 2017
View article titled, Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S<sub>1</sub> excited state: <em>Ab initio</em> multiple spawning study
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Journal Articles

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

Andrew E. Sifain, Loza F. Tadesse, Josiah A. Bjorgaard, David E. Chavez, Oleg V. Prezhdo, R. Jason Scharff, Sergei Tretiak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 114308 (2017)
https://doi.org/10.1063/1.4978579
Published: March 2017
View article titled, Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study
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Journal Articles

Initial mechanisms for the unimolecular decomposition of electronically excited bisfuroxan based energetic materials

Bing Yuan, Elliot R. Bernstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 014301 (2017)
https://doi.org/10.1063/1.4972259
Published: January 2017
View article titled, Initial mechanisms for the unimolecular decomposition of electronically excited bisfuroxan based energetic materials
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Includes: Supplementary data
Journal Articles

Photoelectron spectroscopy and density functional theory studies of N-rich energetic materials

Zhen Zeng, Elliot R. Bernstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 164302 (2016)
https://doi.org/10.1063/1.4964944
Published: October 2016
View article titled, Photoelectron spectroscopy and density functional theory studies of N-rich energetic materials
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Includes: Supplementary data
Journal Articles

Photoelectron spectroscopic study of carbon aluminum hydride cluster anions

Xinxing Zhang, Haopeng Wang, Gerd Ganteför, Bryan W. Eichhorn, Boggavarapu Kiran, Kit H. Bowen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 154305 (2016)
https://doi.org/10.1063/1.4964934
Published: October 2016
View article titled, Photoelectron spectroscopic study of carbon aluminum hydride cluster anions
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