{"doi":"10.3390/molecules27123755","title":"Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials","abstract":"<jats:p>The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials.</jats:p>","journal":"Molecules","year":2022,"id":645325,"datarank":0.4636563680037475,"base_score":3.091042453358316,"endowment":3.091042453358316,"self_citation_contribution":0.4636563680037475,"citation_network_contribution":0.0,"self_endowment_contribution":0.4636563680037475,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":21,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1680286,"name":"Chongwei An","orcid":null,"position":1,"is_corresponding":false},{"id":356007,"name":"Ning Liu","orcid":"0000-0001-5499-5849","position":2,"is_corresponding":false},{"id":1680287,"name":"Minchang Wang","orcid":null,"position":3,"is_corresponding":false},{"id":1680288,"name":"Baoyun Ye","orcid":null,"position":4,"is_corresponding":false},{"id":1680289,"name":"Dongjie Liao","orcid":null,"position":5,"is_corresponding":false},{"id":418652,"name":"Yan Liu","orcid":"0000-0002-8581-2571","position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials","abstract":"<jats:p>The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials.</jats:p>","is_dataset_classified":null,"base_score":3.091042453358316,"endowment":3.091042453358316,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"35744882","pmcid":"PMC9229783","openalex_id":"https://openalex.org/W4282574806","authors":[],"funders":[{"funder_name":"scientific and technological innovation programs of higher education institutions in Shanxi","grant_id":"2021L539","title":null},{"funder_name":"scientific and technological innovation programs of higher education institutions in Shanxi","grant_id":"20020111","title":null},{"funder_name":"scientific and technological innovation programs of higher education institutions in Shanxi","grant_id":"21010110","title":null}],"total_grants":3,"fwci":2.4203,"citation_percentile":0.88562227,"influential_citations":0,"citation_trend":[{"year":2023,"count":7},{"year":2024,"count":8},{"year":2025,"count":6}],"oa_status":"gold","license":"cc-by","oa_locations":[{"url":"https://www.mdpi.com/1420-3049/27/12/3755/pdf?version=1655091166","host_type":"journal"},{"url":"https://www.mdpi.com/1420-3049/27/12/3755/pdf?version=1655091166","host_type":"publisher"},{"url":"https://www.mdpi.com/1420-3049/27/12/3755/pdf","host_type":"publisher"},{"url":"https://doi.org/10.3390/molecules27123755","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/35744882","host_type":"repository"},{"url":"https://doaj.org/article/9dabd373b2d64cf4b076dbb6af906f9c","host_type":"repository"},{"url":"https://dx.doi.org/10.3390/molecules27123755","host_type":"repository"},{"url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9229783","host_type":"repository"},{"url":"https://europepmc.org/articles/PMC9229783","host_type":"Europe_PMC"},{"url":"https://europepmc.org/articles/PMC9229783?pdf=render","host_type":"Europe_PMC"}],"fields_of_study":["Energetic Materials and Combustion","Crystallography and molecular interactions","Thermal and Kinetic Analysis","Crystallography, X-Ray","Molecular Dynamics Simulation","Molecular Structure","Solvents","Static Electricity"],"mesh_terms":["Solvents","Molecular Structure","Crystallography, X-Ray","Static Electricity","Molecular Dynamics Simulation"],"keywords":["Intermolecular force","Crystal structure prediction","Crystal (programming language)","Non-covalent interactions","Chemical physics","Lattice energy","Molecular dynamics","Crystal structure","Chemistry","Electrostatics","Surface energy","Materials science","Crystallography","Molecule","Thermodynamics","Computational chemistry","Physical chemistry","Physics","Hydrogen bond","Organic chemistry","Energy","Crystal","Intermolecular Interaction","Molecular Dynamic","Energetic Material"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-09T04:51:26.321852Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}