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Theoretical and Computational Chemistry

Working Paper

In Defense of (Certain) Pople-Type Basis Sets

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 22 January 2024

895

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3

Citations

Organic Chemistry

Working Paper

Synthesis of 2-Amino-2-Deoxy Sugars via Boron-Catalyzed Coupling of Glycosyl Fluorides and Silyl Ether Acceptors

Yishu Xu, John Montgomery

Version 1 posted 21 June 2024

344

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 26 August 2022

399

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Montgomery Gray, John Herbert

Version 2 posted 27 December 2021

999

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Organic Chemistry

Working Paper

Nickel-Catalyzed Decarboxylative Coupling of Redox-Active Esters with Aliphatic Aldehydes

Jichao Xiao, Zhenning Li, John Montgomery

Version 1 posted 21 October 2021

1,392

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Theoretical and Computational Chemistry

Working Paper

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

Brandon Schramm, Montgomery Gray, John Herbert

Version 2 posted 30 September 2024

433

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Theoretical and Computational Chemistry

Working Paper

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John Herbert

Version 3 posted 08 July 2024

617

Downloads

Theoretical and Computational Chemistry

Review

Density functional theory for van der Waals complexes: Size matters

Montgomery Gray, John Herbert

Version 3 posted 07 February 2024

1,583

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1

Citations

Catalysis

Working Paper

Oxidative Cross Dehydrogenative Coupling of N-Heterocycles with Aldehydes through C(sp3)–H Functionalization

Mo Chen, Austin Ventura, Soumik Das, Paul Zimmerman, John Montgomery

Version 1 posted 15 June 2023

1,436

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Catalysis

Working Paper

Engineering P450 TamI as an Iterative Biocatalyst for Selective Late-Stage C-H Functionalization and Epoxidation of Tirandamycin Antibiotics

Rosa V. Espinoza, Kersti Caddell Haatveit, S. Wald Grossman, Jin Yi Tan, Caylie A. McGlade, Yogan Khatri, Sean A. Newmister, Jennifer J. Schmidt, Marc Garcia-Borràs, John Montgomery, Kendall N Houk, David H. Sherman

Version 1 posted 16 March 2021

511

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Refine Search

24 results in John Montgomery in Authors: John Montgomery

In Defense of (Certain) Pople-Type Basis Sets

Synthesis of 2-Amino-2-Deoxy Sugars via Boron-Catalyzed Coupling of Glycosyl Fluorides and Silyl Ether Acceptors

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Nickel-Catalyzed Decarboxylative Coupling of Redox-Active Esters with Aliphatic Aldehydes

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Density functional theory for van der Waals complexes: Size matters

Oxidative Cross Dehydrogenative Coupling of N-Heterocycles with Aldehydes through C(sp3)–H Functionalization

Engineering P450 TamI as an Iterative Biocatalyst for Selective Late-Stage C-H Functionalization and Epoxidation of Tirandamycin Antibiotics

24 results in Authors: John Montgomery