Accurate reaction paths using a Hessian based predictor-corrector integrator von Hratchian, Hrant P, Schlegel, H Bernhard

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Communication: an efficient analytic gradient theory for approximate spin projection methods von Hratchian, Hrant P

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The Strongest Acid: Protonation of Carbon Dioxide von Cummings, Steven, Hratchian, Hrant P., Reed, Christopher A.

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Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models von Abou Taka, Ali, Corzo, Hector H., Pribram−Jones, Aurora, Hratchian, Hrant P.

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Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations von Hua, Alyssa M, Bidwell, Samantha L, Baker, Sarah I, Hratchian, Hrant P, Baxter, Ryan D

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On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path von Petrone, Alessio, Cimino, Paola, Donati, Greta, Hratchian, Hrant P, Frisch, Michael J, Rega, Nadia

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Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroindolation of cis-Methindolylstyrenes To Access Tetrahydrobenzo[cd]indoles von Cai, Xiao, Tohti, Anargul, Ramirez, Cristian, Harb, Hassan, Fettinger, James C, Hratchian, Hrant P, Stokes, Benjamin J

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Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach von Presti, Davide, Labat, Frédéric, Pedone, Alfonso, Frisch, Michael J., Hratchian, Hrant P., Ciofini, Ilaria, Cristina Menziani, Maria, Adamo, Carlo

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Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study von Presti, Davide, Labat, Fréderic, Pedone, Alfonso, Frisch, Michael J, Hratchian, Hrant P, Ciofini, Ilaria, Menziani, Maria Cristina, Adamo, Carlo

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ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals von Harb, Hassan, Hratchian, Hrant P.

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Integrating steepest-descent reaction pathways for large molecules von Hratchian, Hrant P., Frisch, Michael J.

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Δ-based composite models for calculating x-ray absorption and emission energies von Zamani, Abdulrahman Y., Hratchian, Hrant P.

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QM:QM electronic embedding using Mulliken atomic charges:Energies and analytic gradients in an ONIOM framework von Hratchian, Hrant P., Parandekar, Priya V., Raghavachari, Krishnan, Frisch, Michael J., Vreven, Thom

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Tribute to Krishnan Raghavachari von Hratchian, Hrant P., Karton, Amir, Mayhall, Nicholas J.

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ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients von Mayhall, Nicholas J., Raghavachari, Krishnan, Hratchian, Hrant P.

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Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies von Zamani, Abdulrahman Y., Hratchian, Hrant P.

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Lanthanide Oxides: From Diatomics to High-Spin, Strongly Correlated Homo- and Heterometallic Clusters von Huizenga, Caleb, Hratchian, Hrant P, Jarrold, Caroline Chick

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Divalent pseudoatoms for modeling Si(100) surfaces von Gamoke, Benjamin C, Das, Ujjal, Hratchian, Hrant P, Raghavachari, Krishnan

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Electronic Structures of Small Stoichiometric Zn x O x Clusters von Vaish, Shivangi, Gyamfi, Abigail O., Huizenga, Caleb D., Hratchian, Hrant P., Jarrold, Caroline Chick

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Electronic Structures of Small Stoichiometric ZnxOx Clusters von Vaish, Shivangi, Gyamfi, Abigail O, Huizenga, Caleb D, Hratchian, Hrant P, Jarrold, Caroline Chick

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