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In Loving Memory of
Warren Joseph Hehre (1945 - 2026)
Devoted husband, father, mentor, friend.
The world is less clever in his absence.
SIMPLE. SOFTWARE. SOLUTIONS.
Where do you want to take your chemistry?
WHAT'S NEW
Spartan’26がWindows、MacOS、Linux向けにリリースされました。
柔軟な有機分子の高精度な炭素原子シフト測定を可能にする
新しいMLHF-NMRプロトコルが搭載されています。
この新しいプロトコルは、下記の記事で解説されている手法と
機械学習モデルを活用しており一般的な天然物構造であれば
通常90秒未満で計算が完了します。
今回のリリースでは、量子計算エンジンも最新版のQ-Chem（バージョン6.4）に
アップデートされ、複数の新しい関数、改良された振動数計算、VCDスペクトルなどが
追加されています。新しいグラフィカルインターフェースも刷新され、完全な2Dおよび
3Dユーザービューが利用可能になったほか、多くの機能強化が施されています。
Machine Learning models
trained to good quality
(empirically corrected)
DFT GIAO NMR shifts
are now available for
1H and 13C centers.
2025, 90, 32, 11478-11485.
Three new “Est. Density Functional Energy” machine learning models are described, assessed, and benchmarked in our latest paper available now: Journal of Computational Chemistry, 2025, 46(12), e70129. Publication Date: May 14, 2025.
The machine learning model “Est. Density Functional Geometry” definition, assessment and benchmarking paper has been released: Journal of Chemical Information and Modeling, 2025, 65, 5, 2314-2321. Publication Date February 17, 2025.
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We are pleased to announce the publication defining the machine learning model termed “Corrected MMFF”
in the current Spartan’24 release, available from the:
Journal of Computational Chemistry, 2025, 46(1), e70016. Publication Date: January 5, 2025.
Spartan’s empirical corrections improve accuracy of DFT C shifts to within ≈2 ppm for rigid molecules. The multi-step NMR Spectrum protocol, providing C shifts within ≈3.5 - 4 ppm for conformationally flexible molecules is defined and assessed. Journal of Natural Products, 2019, 82, 8, 2299-2306.
Featured Article:
Isolated cyclic peptides were identified with support from calculated structure and NMR data. Density functional results established the substitution pattern in an ambiguous aromatic ring moiety (with corroboration from related molecule from the same culture). Journal of Natural Products, 2026,89, 4, 1344-1354.
