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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

Version 3 posted 04 September 2019

893

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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

777

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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

380

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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

943

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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

Version 1 posted 16 November 2020

261

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Nanoscience

Working Paper

Shape-persistent ladder molecules exhibit nanogap-independent conductance in single-molecule junctions

Xiaolin Liu, Hao Yang, Hassan Harb, Rajarshi Samajdar, Toby J. Woods, Oliver Lin, Qian Chen, Adolfo I. B. Romo, Joaquín Rodríguez-López, Rajeev S. Assary, Jeffrey S. Moore, Charles M. Schroeder

Version 1 posted 04 December 2023

283

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Theoretical and Computational Chemistry

Working Paper

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

Andrew Lee, Sarah N. Elliott, Hassan Harb, Logan Ward, Ian T. Foster, Larry A. Curtiss, Rajeev S. Assary

Version 1 posted 30 January 2024

230

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Refine Search

7 results in Hassan Harb in Authors: Hassan Harb

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

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

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

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

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

Shape-persistent ladder molecules exhibit nanogap-independent conductance in single-molecule junctions

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

7 results in Authors: Hassan Harb