scholarly journals Erratum: “The microwave spectrum and structure of the methanol⋅SO2 complex” [J. Chem. Phys. 103, 6440 (1995)]

1997 ◽  
Vol 107 (19) ◽  
pp. 8210-8210 ◽  
Author(s):  
Linghong Sun ◽  
Xue-Qing Tan ◽  
Jung Jin Oh ◽  
Robert L. Kuczkowski
Keyword(s):  
Chem Phys ◽  
Microwave Spectrum

scholarly journals Publisher’s Note: “Fourier transform microwave spectrum of CO-dimethyl ether” [J. Chem. Phys. 127, 194302 (2007)]

2008 ◽  
Vol 128 (22) ◽  
pp. 229902
Author(s):  
Yoshiyuki Kawashima ◽  
Yasumasa Morita ◽  
Yoshio Tatamitani ◽  
Nobukimi Ohashi ◽  
Eizi Hirota
Keyword(s):  
Fourier Transform ◽  
Dimethyl Ether ◽  
Chem Phys ◽  
Microwave Spectrum

scholarly journals Erratum: Microwave spectrum, dipole moment, and conformation of ethanedithiol [J. Chem. Phys. 81, 1051 (1984)]

1987 ◽  
Vol 86 (9) ◽  
pp. 5224-5224
Author(s):  
R. N. Nandi ◽  
Chun‐Fu Su ◽  
Marlin D. Harmony
Keyword(s):  
Dipole Moment ◽  
Chem Phys ◽  
Microwave Spectrum

Microwave spectrum and structure of the (CO2)2N2O complex

1999 ◽  
Vol 96 (9) ◽  
pp. 1355-1365 ◽  
Author(s):  
REBECCA A. PEEBLES, SEAN A. PEEBLES, ROBERT
Keyword(s):  
Microwave Spectrum

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

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