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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

Version 1 posted 16 November 2020

324

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Organic Chemistry

Working Paper

Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroarylation of cis-Methindolylstyrenes to Access Tetrahydrobenzo[cd]indoles

Xiao Cai, Anargul Tohti, Cristian Ramirez, Hassan Harb, Hrant Hratchian, Ben Stokes

Version 1 posted 29 November 2018

807

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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

Version 1 posted 12 February 2019

735

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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

Version 1 posted 08 February 2021

597

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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

Version 4 posted 27 November 2019

890

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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

Version 2 posted 26 May 2022

396

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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

Version 1 posted 09 November 2021

464

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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

Version 2 posted 27 June 2022

503

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1

Citations

Catalysis

Working Paper

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

Hassan Harb, Hrant Hratchian

Version 3 posted 14 June 2021

1,134

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Theoretical and Computational Chemistry

Working Paper

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

Hassan Harb, Hrant Hratchian

Version 1 posted 14 December 2020

480

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Refine Search

13 results in Hrant Hratchian in Authors: Hrant Hratchian

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

Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroarylation of cis-Methindolylstyrenes to Access Tetrahydrobenzo[cd]indoles

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

A Versatile New Reagent for Nitrosation under Mild Conditions

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

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

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

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

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

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

13 results in Authors: Hrant Hratchian