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Alexander Humeniuk

5 results in Authors: Alexander Humeniuk

Theoretical and Computational Chemistry

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

217

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Theoretical and Computational Chemistry

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

226

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1

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Theoretical and Computational Chemistry

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

362

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Theoretical and Computational Chemistry

Approximate Functionals for Multistate Density Functional Theory

Alexander Humeniuk

Version 1 posted 15 March 2024

131

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Theoretical and Computational Chemistry

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

Xiao Liu, Alexander Humeniuk, William Glover

Version 2 posted 27 September 2022

300

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