Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF by Hirata, So, Yagi, Kiyoshi, Perera, S Ajith, Yamazaki, Shiori, Hirao, Kimihiko

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A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6 by VILLAUME, Sébastien, STRICH, Alain, DANIEL, Chantal, AJITH PERERA, S, BARTLETT, Rodney J

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On the Directed Gas Phase Synthesis of the Imidoborane Molecule (HNBH)  An Isoelectronic Molecule of Acetylene (HCCH) by Zhang, Fangtong, Maksyutenko, Pavlo, Kaiser, Ralf I., Mebel, Alexander M., Gregušová, Adriana, Perera, S. Ajith, Bartlett, Rodney J.

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Comparison of CIS- and EOM-CCSD-Calculated Adiabatic Excited-State Structures. Changes in Charge Density on Going to Adiabatic Excited States by Wiberg, Kenneth B, Wang, Yi-gui, de Oliveira, Anselmo E, Perera, S. Ajith, Vaccaro, Patrick H

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Quantum chemical study of the electronic structure of NiCH2 + in its ground state and low-lying electronic excited states by Villaume, Sébastien, Daniel, Chantal, Strich, Alain, Perera, S Ajith, Bartlett, Rodney J

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Time-dependent density-functional theory method in the electron nuclear dynamics framework by Ajith Perera, S., McLaurin, Patrick M., Grimes, Thomas V., Morales, Jorge A.

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Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2 by Tobita, Motoi, Perera, S. Ajith, Musial, Monika, Bartlett, Rodney J., Nooijen, Marcel, Lee, Jae Shin

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First Calculations of 15N−15N J Values and New Calculations of Chemical Shifts for High Nitrogen Systems: A Comment on the Long Search for HN5 and Its Pentazole Anion by Perera, S. Ajith, Gregušová, Adriana, Bartlett, Rodney J

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Predicted NMR Coupling Constants Across Hydrogen Bonds:  A Fingerprint for Specifying Hydrogen Bond Type? by Del Bene, Janet E, Perera, S. Ajith, Bartlett, Rodney J

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What Parameters Determine N−N and O−O Coupling Constants (2h J X - X) Across X−H+−X Hydrogen Bonds? by Del Bene, Janet E, Perera, S. Ajith, Bartlett, Rodney J

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Structure, Spectra, and Rearrangement Mechanism of PH2F3:  Revisiting a Classic Problem in Structural Inorganic Chemistry by Villaume, Sébastien, Strich, Alain, Perera, S. Ajith, Bartlett, Rodney J

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Theoretical study of the electronic structure of MCH2+(M=Fe,Co,Ni) by Villaume, Sébastien, Strich, Alain, Ndoye, Chérif A., Daniel, Chantal, Perera, S. Ajith, Bartlett, Rodney J.

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HNNC Radical and Its Role in the CH + N2 Reaction by Berman, Michael R, Tsuchiya, Takashi, Gregušová, Adriana, Perera, S. Ajith, Bartlett, Rodney J

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Correlated calculations of molecular dynamic polarizabilities by Rozyczko, Piotr B., Perera, S. Ajith, Nooijen, Marcel, Bartlett, Rodney J.

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Hyperfine coupling constants of organic radicals by Perera, S. Ajith, Salemi, Lynn M., Bartlett, Rodney J.

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Vertical ionization potentials of ethylene: the right answer for the right reason? by YAU, ANTHONY D., PERERA, S. AJITH, BARTLETT, RODNEY J.

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A theoretical study of hyperfine coupling constants by Perera, S. Ajith, Watts, John D., Bartlett, Rodney J.

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Relativistic effects at the correlated level. An application to interhalogens by Ajith Perera, S., Bartlett, Rodney J.

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Accuracy of Computed 15 N Nuclear Magnetic Resonance Chemical Shifts by Gregušová, Adriana, Perera, S. Ajith, Bartlett, Rodney J.

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HNNC Radical and Its Role in the CH + N 2 Reaction by Berman, Michael R., Tsuchiya, Takashi, Gregušová, Adriana, Perera, S. Ajith, Bartlett, Rodney J.

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