A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials

Luciana Amorim da Silva, Gabriel Monteiro-de-Castro, Erick Braga Ferrão Galante, Itamar Borges Jr and Aline Cardoso Anastácio

Energetic Materials Frontiers, 2024, 5, 293
DOI: 10.1016/j.enmf.2024.01.002

High‐Throughput Deep Learning Prediction of D‐π‐A Dye Absorption Maxima on Titania Surfaces

Mohamed M. Elsenety

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202501556

Pressure-induced structural and electronic transformations of energetic ionic salt hydroxylammonium 3,3′-dinitro-bis-(1,2,4-triazole)-1,1′-diolate

Guozheng Zhao and Dongfang Yang

Materials Today Communications, 2024, 41, 110378
DOI: 10.1016/j.mtcomm.2024.110378

Machine Learning Determination of New Hammett’s Constants for meta- and para-Substituted Benzoic Acid Derivatives Employing Quantum Chemical Atomic Charge Methods

Gabriel Monteiro-de-Castro, Julio Cesar Duarte and Itamar Borges

J. Org. Chem., 2023, 88, 9791
DOI: 10.1021/acs.joc.3c00410

Impact and Friction Sensitivity of Reactive Chemicals: From Reproducibility Study to Benchmark Data Set for Modeling

Nikita V. Muravyev, Dmitry B. Meerov, Konstantin A. Monogarov, Ekaterina K. Kosareva, Igor N. Melnikov, Dmitry K. Pronkin, Leonid L. Fershtat, Michael S. Klenov, Alexandr V. Kormanov, Igor L. Dalinger, Ilya V. Kuchurov, Igor V. Fomenkov and Alla N Pivkina

Ind. Eng. Chem. Res., 2024, 63, 6504
DOI: 10.1021/acs.iecr.3c04394

The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)

Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira and Itamar Borges

J Mol Model, 2023, 29
DOI: 10.1007/s00894-023-05758-3

Chemical reaction mechanisms and models of energetic materials: A perspective

Li Meng, Qing-guan Song, Chuang Yao, Lei Zhang and Si-ping Pang

Energetic Materials Frontiers, 2025, 6, 129
DOI: 10.1016/j.enmf.2024.09.003

A Systematic and General Machine Learning Approach to Build a Consistent Data Set from Different Experiments: Application to the Thermal Conductivity of Methane

Matheus Máximo-Canadas, Julio Cesar Duarte, Jakler Nichele, Leonardo Santos de Brito Alves, Luiz Octavio Vieira Pereira, Rogerio Ramos and Itamar Borges

ACS Eng. Au, 2025, 5, 226
DOI: 10.1021/acsengineeringau.5c00001

Synthesis and investigation into explosive sensitivity for a series of new picramide explosives

Nicholas Lease, Kyle D. Spielvogel, M. J. Cawkwell and Virginia W. Manner

Journal of Energetic Materials, 2024, 1
DOI: 10.1080/07370652.2024.2446882

Assessing the Aromaticity of Fluorinated Benzene Derivatives Using New Descriptors Based on the Distributed Multipole Analysis (DMA) Partition of the Electron Density

Nathália M. P. Rosa, Matheus Máximo‐Canadas and Itamar Borges

J of Physical Organic Chem, 2025, 38
DOI: 10.1002/poc.70024

Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning

Rubens C. Souza, Julio C. Duarte, Ronaldo R. Goldschmidt and Itamar Borges

J. Chem. Inf. Model., 2025, 65, 3270
DOI: 10.1021/acs.jcim.4c02403

First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,4-triazole, 1-(4-Nitro- 1H-pyrazol- 3-yl)- 1H-tetrazole and ammonium dinitroguanidine

Ruo-Tong Wu, Hong-Yan Li, Zheng-Tang Liu and Zhi-Xin Bai

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06371-2

Density Functional Theory in Forensic Science: Applications and Challenges

Lívia Salviano Mariotto, Caio Henrique Pinke Rodrigues, Nigel John Mason, Aline Thaís Bruni and Felipe Fantuzzi

WIREs Forensic Science, 2025, 7
DOI: 10.1002/wfs2.70000

DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants

Nathália M. P. Rosa, Matheus Máximo-Canadas, João Luís do Nascimento Mossri, Rodrigo Leonard Barboza Rodrigues, Jakler Nichele and Itamar Borges

J Mol Model, 2025, 31
DOI: 10.1007/s00894-024-06263-x

A General Model of Impact Sensitivity for Nitrogen‐Rich Energetic Materials: A Combined Incremental Theory and Genetic Function Approximation Study

Zhixiang Zhang, Yiding Ma, Chao Chen, Sergey V. Bondarchuk and Yingzhe Liu

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202400014

A New Set of Aromaticity Descriptors Based on the Electron Density Employing the Distributed Multipole Analysis (DMA)

Matheus Máximo-Canadas, Roberta Siqueira Soldaini Oliveira, Marco Aurélio Souza Oliveira and Itamar Borges

ACS Omega, 2025, 10, 14157
DOI: 10.1021/acsomega.4c11451

Machine Learning Models for High Explosive Crystal Density and Performance

Jack V. Davis, Frank W. Marrs, Marc J. Cawkwell and Virginia W. Manner

Chem. Mater., 2024, 36, 11109
DOI: 10.1021/acs.chemmater.4c01978

Electronic structure of peroxide-based explosives

Igor Novak

Journal of Electron Spectroscopy and Related Phenomena, 2024, 275, 147475
DOI: 10.1016/j.elspec.2024.147475