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Organometallic Chemistry

Working Paper

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

Xianghai Sheng, Lee Thompson, Hrant Hratchian

741

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Theoretical and Computational Chemistry

Working Paper

Good Vibrations: Calculating Excited State Frequencies Using Ground State Self-Consistent Field Models

Ali Abou Taka, Hector Corzo, Aurora Pribram-Jones, Hrant Hratchian

225

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Theoretical and Computational Chemistry

Working Paper

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn

290

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Physical Chemistry

Working Paper

Photoelectron Spectra of Gd2O2− and Non-Monotonic Photon-Energy Dependent Variations in Populations of Close-Lying Neutral States

Jarrett L. Mason, Hassan Harb, Ali Abou Taka, Abbey McMahon, Caleb D. Huizenga, Hector H. Corzo, Hrant Hratchian, Caroline Chick Jarrold

232

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Physical Chemistry

Working Paper

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Ali Abou Taka, Mark Babin, Xianghai Sheng, Jessalyn DeVine, Daniel Neumark, Hrant Hratchian

617

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Organic Chemistry

Working Paper

Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations

Ryan Baxter, Alyssa Hua, Sarah Baker, Samantha Bidwell, Hrant Hratchian

53

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Theoretical and Computational Chemistry

Working Paper

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Abdulrahman Y. Zamani, Hrant P. Hratchian

164

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Catalysis

Working Paper

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Hassan Harb, Hrant Hratchian

424

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Organic Chemistry

Working Paper

A Versatile New Reagent for Nitrosation under Mild Conditions

Jordan D. Galloway, Cristian Sarabia, James C. Fettinger, Hrant Hratchian, Ryan Baxter

105

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Inorganic Chemistry

Working Paper

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

Hassan Harb, Lee Thompson, Hrant Hratchian

104

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Refine Search

12 results in Hrant Hratchian in Authors: Hrant Hratchian

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

Good Vibrations: Calculating Excited State Frequencies Using Ground State Self-Consistent Field Models

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Photoelectron Spectra of Gd2O2− and Non-Monotonic Photon-Energy Dependent Variations in Populations of Close-Lying Neutral States

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

A Versatile New Reagent for Nitrosation under Mild Conditions

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

12 results in Authors: Hrant Hratchian