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The Journal of Physical Chemistry. A|July 13, 2006
Infrared spectra and ab initio calculations for the Cl--(CH4)n (n = 1-10) anion clustersZoë M Loh, Rosemary L Wilson, Duncan A Wild, et al.The Journal of Physical Chemistry. A|September 20, 2014
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital methodHiroya Nakata, Michael W Schmidt, Dmitri G Fedorov, et al.ACS Omega|August 29, 2019
Fabrication of Phosphor-Free III-Nitride Nanowire Light-Emitting Diodes on Metal Substrates for Flexible PhotonicsMoab Rajan Philip, Dipayan Datta Choudhary, Mehrdad Djavid, et al.The Journal of Chemical Physics|September 22, 2022
Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin-orbit multiconfiguration perturbation theoryYuchen Zhang, Taiji Nakamura, Lu Wu, et al.The Journal of Physical Chemistry. B|December 1, 2011
Structure and dynamics of the 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate high-energy ionic liquid systemPhilip J Carlson, Sayantan Bose, Daniel W Armstrong, et al.The Journal of Physical Chemistry. A|April 14, 2017
Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-XeGeorge Schoendorff, Aaron C West, Michael W Schmidt, et al.The Journal of Chemical Physics|June 14, 2013
Evaluation of coarse-grained mapping schemes for polysaccharide chains in celluloseSergiy Markutsya, Ajitha Devarajan, John Y Baluyut, et al.Journal of Chemical Theory and Computation|February 18, 2026
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSNYu Lim Kim, Yong Han, Peng Xu, et al.Journal of the American Chemical Society|April 10, 2003
Alpha,2-, alpha,3-, and alpha,4-dehydrophenol radical anions: formation, reactivity, and energetics leading to the heats of formation of alpha,2-, alpha,3-, and alpha,4-oxocyclohexadienylideneDana R Reed, Michael C Hare, Alireza Fattahi, et al.The Journal of Chemical Physics|April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.Pageof 27