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Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory.
J Chem Phys. 2023 Nov 7;159(17):171104. doi: 10.1063/5.0174923.
J Chem Phys. 2023.
PMID: 37933781
Free PMC article.
The Energetic Origins of Pi-Pi Contacts in Proteins.
Carter-Fenk K, Liu M, Pujal L, Loipersberger M, Tsanai M, Vernon RM, Forman-Kay JD, Head-Gordon M, Heidar-Zadeh F, Head-Gordon T.
Carter-Fenk K, et al.
J Am Chem Soc. 2023 Nov 2;145(45):24836-51. doi: 10.1021/jacs.3c09198. Online ahead of print.
J Am Chem Soc. 2023.
PMID: 37917924
Free PMC article.
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Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy.
Carter-Fenk K, Head-Gordon M.
Carter-Fenk K, et al.
J Chem Phys. 2023 Jun 21;158(23):234108. doi: 10.1063/5.0150033.
J Chem Phys. 2023.
PMID: 37338032
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Excited-State Dynamics during Primary C-I Homolysis in Acetyl Iodide Revealed by Ultrafast Core-Level Spectroscopy.
Troß J, Carter-Fenk K, Cole-Filipiak NC, Schrader P, Word M, McCaslin LM, Head-Gordon M, Ramasesha K.
Troß J, et al.
J Phys Chem A. 2023 May 11;127(18):4103-4114. doi: 10.1021/acs.jpca.3c01414. Epub 2023 Apr 27.
J Phys Chem A. 2023.
PMID: 37103479
Free PMC article.
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