Frisch MJ - Search Results

1

Maternal-Fetal Blood Flow and Progesterone Concentration in Ewes Sheared at Mid or Late-Pregnancy.

Rodriguez MGK, Bottino JP, Frisch MJ, Ratto M, Neimaur K, Cal-Pereyra L, Freitas-de-Melo A, Ungerfeld R. Rodriguez MGK, et al. Among authors: frisch mj. Reprod Domest Anim. 2024 Nov;59(11):e14744. doi: 10.1111/rda.14744. Reprod Domest Anim. 2024. PMID: 39563188

2

Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics.

Zheng J, Frisch MJ. Zheng J, et al. Among authors: frisch mj. J Chem Phys. 2024 Apr 14;160(14):144111. doi: 10.1063/5.0196634. J Chem Phys. 2024. PMID: 38597307

3

Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF.

Liao C, Hoyer CE, Banerjee Ghosh R, Jenkins AJ, Knecht S, Frisch MJ, Li X. Liao C, et al. Among authors: frisch mj. J Phys Chem A. 2024 Mar 28;128(12):2498-2506. doi: 10.1021/acs.jpca.3c08031. Epub 2024 Mar 15. J Phys Chem A. 2024. PMID: 38489510

4

Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides.

Cheeseman JR, Frisch MJ, Keiderling TA. Cheeseman JR, et al. Among authors: frisch mj. Spectrochim Acta A Mol Biomol Spectrosc. 2024 May 15;313:124097. doi: 10.1016/j.saa.2024.124097. Epub 2024 Feb 29. Spectrochim Acta A Mol Biomol Spectrosc. 2024. PMID: 38457873 Free article.

5

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Li H, Mansoori Kermani M, Ottochian A, Crescenzi O, Janesko BG, Truhlar DG, Scalmani G, Frisch MJ, Ciofini I, Adamo C. Li H, et al. Among authors: frisch mj. J Am Chem Soc. 2024 Mar 13;146(10):6721-6732. doi: 10.1021/jacs.3c12713. Epub 2024 Feb 27. J Am Chem Soc. 2024. PMID: 38413362

6

Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.

Li H, Brémond E, Sancho-García JC, Pérez-Jiménez ÁJ, Scalmani G, Frisch MJ, Adamo C. Li H, et al. Among authors: frisch mj. Phys Chem Chem Phys. 2024 Mar 6;26(10):8094-8105. doi: 10.1039/d3cp06141h. Phys Chem Chem Phys. 2024. PMID: 38384253

7

M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures.

Kanchanakungwankul S, Verma P, Janesko BG, Scalmani G, Frisch MJ, Truhlar DG. Kanchanakungwankul S, et al. Among authors: frisch mj. J Chem Theory Comput. 2023 Dec 26;19(24):9102-9117. doi: 10.1021/acs.jctc.2c01315. Epub 2023 Dec 14. J Chem Theory Comput. 2023. PMID: 38096578

8

Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation.

Brothers EN, Bengali AA, Scalmani G, Janesko BG, Verma P, Truhlar DG, Frisch MJ. Brothers EN, et al. Among authors: frisch mj. J Phys Chem A. 2023 Nov 23;127(46):9695-9704. doi: 10.1021/acs.jpca.3c04838. Epub 2023 Nov 8. J Phys Chem A. 2023. PMID: 37939355

9

Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules.

Kermani MM, Li H, Ottochian A, Crescenzi O, Janesko BG, Scalmani G, Frisch MJ, Ciofini I, Adamo C, Truhlar DG. Kermani MM, et al. Among authors: frisch mj. J Phys Chem Lett. 2023 Jul 27;14(29):6522-6531. doi: 10.1021/acs.jpclett.3c01309. Epub 2023 Jul 14. J Phys Chem Lett. 2023. PMID: 37449565

10

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives.

Liao C, Kasper JM, Jenkins AJ, Yang P, Batista ER, Frisch MJ, Li X. Liao C, et al. Among authors: frisch mj. JACS Au. 2023 Feb 1;3(2):358-367. doi: 10.1021/jacsau.2c00659. eCollection 2023 Feb 27. JACS Au. 2023. PMID: 36873704 Free PMC article. Review.

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