{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["5(1)"],"submitter":["Hyeon-Deuk K"],"pubmed_abstract":["Apparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen molecules. It has been a great challenge to observe and calculate real-time dynamics of such molecularized fermions. Here, we developed the non-empirical quantum molecular dynamics method that enables real-time molecular dynamics simulations of hydrogen molecules satisfying the nuclear spin statistics of the quantum rotor. While reproducing the species-dependent quantum rotational energy, population ratio, specific heat, and H-H bond length and frequency, we found that their translational, orientat"],"journal":["Communications chemistry"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9814564"],"repository":["biostudies-literature"],"pubmed_title":["Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor"],"pmcid":["PMC9814564"],"pubmed_authors":["Hyeon-Deuk K","Chang I"],"additional_accession":[]},"is_claimable":false,"name":"Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor","description":"Apparent presence of the nuclear-spin species of a hydrogen molecule, para-hydrogen and ortho-hydrogen, associated with the quantum rotation is a manifestation of the nuclear quantum nature of hydrogen, governing not only molecular structures but also physical and chemical properties of hydrogen molecules. It has been a great challenge to observe and calculate real-time dynamics of such molecularized fermions. Here, we developed the non-empirical quantum molecular dynamics method that enables real-time molecular dynamics simulations of hydrogen molecules satisfying the nuclear spin statistics of the quantum rotor. While reproducing the species-dependent quantum rotational energy, population ratio, specific heat, and H-H bond length and frequency, we found that their translational, orientat","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Jan","modification":"2025-04-21T17:54:05.969Z","creation":"2025-04-05T17:03:56.744Z"},"accession":"S-EPMC9814564","cross_references":{}}