The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study von Agbaglo, Donatus A, Summers, Thomas J, Cheng, Qianyi, DeYonker, Nathan J

Volltext

Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide–Multireference Character Thwarts a Full Analysis of All Isomers von Agbaglo, Donatus A., Cheng, Qianyi, Fortenberry, Ryan C., Stanton, John F., DeYonker, Nathan J.

Volltext

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase von Summers, Thomas J., Hemmati, Reza, Miller, Justin E., Agbaglo, Donatus A., Cheng, Qianyi, DeYonker, Nathan J.

Volltext

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase von Summers, Thomas J., Hemmati, Reza, Miller, Justin E., Agbaglo, Donatus A., Cheng, Qianyi, DeYonker, Nathan J.

Volltext

The performance of explicitly correlated wavefunctions [CCSD(T)-F12b] in the computation of anharmonic vibrational frequencies von Agbaglo, Donatus, Fortenberry, Ryan C.

Volltext

A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C 3 H 2 , Cyclopropenylidenyl Carbene von Agbaglo, Donatus, Lee, Timothy J., Thackston, Russell, Fortenberry, Ryan C.

Volltext

The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies von Agbaglo, Donatus, Fortenberry, Ryan C.

Volltext

A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C3H2, Cyclopropenylidenyl Carbene von Agbaglo, Donatus, Lee, Timothy J., Thackston, Russell, Fortenberry, Ryan C.

Volltext

Quantum Chemical Rovibrational Characterization of CH 2 ClH + , a Low-Energy Isomer of Ionized Chloromethane von Agbaglo, Donatus, Fortenberry, Ryan C.

Volltext

Quantum Chemical Rovibrational Characterization of CH2ClH+, a Low-Energy Isomer of Ionized Chloromethane von Agbaglo, Donatus, Fortenberry, Ryan C

Volltext