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12 results in Authors: William Glover

Physical Chemistry

Working Paper

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

Amiel Paz, William Glover

Version 1 posted 15 March 2023

223

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Physical Chemistry

Working Paper

Molecular origins of the ultrafast relaxation of a photoexcited hydrated electron

Amiel Paz, William Glover

Version 1 posted 11 October 2023

293

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Theoretical and Computational Chemistry

Working Paper

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

Xiao Liu, Alexander Humeniuk, William Glover

Version 2 posted 27 September 2022

382

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Biological and Medicinal Chemistry

Working Paper

Effects of phosphorylation on the activity, inhibition and stability of carbonic anhydrases

Xiaojing Huang, Daniel Winter, Dominic Glover, Claudiu Supuran, William Donald

Version 1 posted 05 April 2023

203

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Theoretical and Computational Chemistry

Working Paper

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

Alexander Humeniuk, William J. Glover

Version 3 posted 02 January 2024

584

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Theoretical and Computational Chemistry

Working Paper

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

Alexander Humeniuk, Amiel S. P. Paz, Yuquan Cao, William J. Glover

Version 1 posted 29 June 2022

645

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Citations

Theoretical and Computational Chemistry

Working Paper

Efficient CPU and GPU implementations of multicenter integrals over long-range operators using Cartesian Gaussian functions

Alexander Humeniuk, William Glover

Version 1 posted 19 January 2022

305

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Physical Chemistry

Working Paper

Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum

Xingpin Li, Xiangyu Jia, Amiel Paz, Yuquan Cao, William Glover

Version 2 posted 11 October 2022

386

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Theoretical and Computational Chemistry

Working Paper

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

Zhuofan Shen, Shaoting Peng, William Glover

Version 3 posted 08 November 2021

567

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Theoretical and Computational Chemistry

Working Paper

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Zhuofan Shen, William Glover

Version 3 posted 08 November 2021

563

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12 results in William Glover in Authors: William Glover

Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes

Molecular origins of the ultrafast relaxation of a photoexcited hydrated electron

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

Effects of phosphorylation on the activity, inhibition and stability of carbonic anhydrases

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

Efficient CPU and GPU implementations of multicenter integrals over long-range operators using Cartesian Gaussian functions

Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

12 results in Authors: William Glover