.. _page-citing: Citing ============================================= - :ref:`Reference Key for ChIMES Methods ` - :ref:`Reference Key for ChIMES Parameter Sets ` - :ref:`Reference Key Definitions ` --------------- .. _sec-methods: ---------------------------------------- Reference Key for Methods/Applications ---------------------------------------- Key definitions are given :ref:`below `. =========================================== ================= Method Reference Key =========================================== ================= 2+3-body ChIMES #. Carbon-1 #. Carbon-2 ChIMES+DFTB #. PuH-DFTB #. DNTF-DFTB #. TiH-DFTB #. CHON-DFTB Condensation Mechanism #. COND-1 #. COND-2 2+3+4-body ChIMES #. CO-2 Distributed LASSO #. CO-2 Iterative Refinement and Active Learning #. CO-1 #. CO-2 Hierarchical Transfer Learning #. CN-1 ChIMES+MSST #. HN-1 #. DNTF-DFTB #. N Cluster-Graph Fingerprinting #. Fingerprinting =========================================== ================= ---------------- .. _sec-params: --------------------------------- Reference Key for Parameter Sets --------------------------------- Parameter set and key name are interchangeable. Key definitions are given :ref:`below `. ================== ==================================== ========== ======================== ========== ==================== ========= KEY Material Bodiedness `T` (K) `P` (GPa) :math:`\rho` (gcc) Comments ================== ==================================== ========== ======================== ========== ==================== ========= Carbon-1 Molten Carbon 2 5000 `-` 2.43 N/A Carbon-1 Molten Carbon 2+3 5000 `-` 2.43 N/A Carbon-1 Molten Carbon 2+3 6000 `-` 2.25-3.00 N/A Carbon-2 Carbon 2+3 300-10000 0-100 `-` N/A Water-1 Water 2+3 298 0 1.00 N/A CO-1 Carbon Monoxide (1:1) 2+3 6500-9350 `-` 2.5 N/A CO-2 Carbon Monoxide (1:1) 2+3+4 2400 `-` 1.79 N/A HN-1 Hydrazoic Acid H/N 2+3+4 300-4500 `-` 1-2 N/A CN-1 C/N 2+3 300-9000 0-200 1-4 N/A N N 2+3+4 300-8000 0-100 1-4.5 N/A UH U/H 2+3 400-1000 `-` `-` N/A DNTF-DFTB 3,4-bis(4-nitrofurazan-3-yl)furoxan 2+3 300-9000 `-` 1.86-3.4 DFTB :math:`E_{\mathrm{rep}}`, Not applicable to other atom type ratios TiH-DFTB Titanium Hydride Ti/H 2+3 `-` `-` 5.5 DFTB :math:`E_{\mathrm{rep}}` CHON-DFTB C/H/O/N 2+3 `-` `-` `-` N/A PuH-DFTB Pu/H 2+3 0-300 `-` `-` DFTB :math:`E_{\mathrm{rep}}` ================== ==================================== ========== ======================== ========== ==================== ========= --------- .. _sec-defs: --------------------------------- Reference Key Definitions --------------------------------- Corresponding authors are indicated with an asterisk (*). =================== ============================================================ ============== Key Link Definition =================== ============================================================ ============== Carbon-1 (`link `_) R.K. Lindsey*, L.E. Fried, N. Goldman, `J. Chem. Theory Comput.`, **13** 6222 (2017). Carbon-2 (`link `_) R.K. Lindsey*, S. Bastea, S. Hamel, Y. Lyu, N. Goldman, V. Lordi, `Comput Mater` **11**, 26 (2025). CO-1 (`link `_) R.K. Lindsey*, N. Goldman, L.E. Fried, S. Bastea, `J. Chem. Phys.` **153** 054103 (2020). CO-2 (`link `_) R.K. Lindsey*, L.E. Fried, N. Goldman, S. Bastea, `J. Chem. Phys.` **153** 134117 (2020). CN-1 (`link `_) R.K. Lindsey*, A. Oladipupo, S. Bastea, B. Steele , I.F.W. Kuo, N. Goldman, `ChemRxiv` (2025), Working Paper. COND-1 (`link `_) M.R. Armstrong*, R.K. Lindsey*, N. Goldman, M.H. Nielsen, E. Stavrou, L.E. Fried, J.M. Zaug, S. Bastea*, `Nat. Commun.` **11** 353 (2020). COND-2 (`link `_) R.K. Lindsey*, N. Goldman, L.E. Fried, S. Bastea, `Nat. Commun.` **13**, 1424 (2022). Water-1 (`link `_) R.K. Lindsey*, L.E. Fried, N. Goldman, `J. Chem. Theory Comput.` **15** 436 (2019). HN-1 (`link `_) H.Pham*, R.K. Lindsey, L.E. Fried, N. Goldman, `J. Chem. Phys.` **153** 224102 (2020). N (`link `_) R.K. Lindsey*, S. Bastea, Y. Lyu, S. Hamel, N. Goldman, L.E. Fried, `J. Chem. Phys.` **159**, 084502 (2023). UH (`link `_) N.Goldman*, A. Soshnikov, R.K. Lindsey, A. Kulkarni, `J. Chem. Phys.` **160**, 094117 (2024). CHON-DFTB (`link `_) H.Pham* , R.K. Lindsey, L.E. Fried, N. Goldman, `Phys. Chem. Lett.` **13**, 2934–2942 (2022). DNTF-DFTB (`link `_) R.K. Lindsey*, S. Bastea*, N. Goldman, L. Fried, `ChemRxiv.` (2021). PuH-DFTB (`link `_) N.Goldman*, B. Aradi, R.K. Lindsey, L.E. Fried, `J. Chem. Theory Comput.` **14** 2652 (2018). TiH-DFTB (`link `_) N.Goldman*, K. Kweon, R. K. Lindsey, L. E. Fried, T. W. Heo, B, Sadigh, P. Soderlind, A. Landa, A. Perron, J. Jeffries, `Chem. Theory Comput.` **17**, 4435–4448 (2021). Fingerprinting (`link `_) R.K. Lindsey*,B.R. Laubach, `ChemRxiv` (2025), Working Paper. =================== ============================================================ ==============