Publications by authors named "Alexander Zech"

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Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms.
Zhenling Wang, Kevin Ikeda, Hengyuan Shen, Matthias Loipersberger, Alexander Zech

J Chem Theory Comput· February 2025

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CateCom: A Practical Data-Centric Approach to Categorization of Computational Models.
Alexander Zech, Timur Bazhirov

J Chem Inf Model· March 2022

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Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective.
Alexander Zech, Martin Head-Gordon

Phys Chem Chem Phys· December 2021

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Effective Two-Body Interactions.
Cameron Mackie, Alexander Zech, Martin Head-Gordon

J Phys Chem A· September 2021

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Alexander Zech

J Chem Phys· August 2021

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Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case.
Reena Sen, Cristina E González-Espinoza, Alexander Zech, Andreas Dreuw, Tomasz A Wesolowski

J Chem Theory Comput· July 2021

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OpenMolcas: From Source Code to Insight.
Ignacio Fdez Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Alexander Zech

J Chem Theory Comput· November 2019

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Extension of frozen-density embedding theory for non-variational embedded wavefunctions.
Alexander Zech, Andreas Dreuw, Tomasz A Wesolowski

J Chem Phys· March 2019

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Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory.
Niccolò Ricardi, Alexander Zech, Yann Gimbal-Zofka, Tomasz A Wesolowski

Phys Chem Chem Phys· November 2018

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Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold.
Alexander Zech, Niccolò Ricardi, Stefan Prager, Andreas Dreuw, Tomasz A Wesolowski

J Chem Theory Comput· August 2018

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Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order.
Stefan Prager, Alexander Zech, Tomasz A Wesolowski, Andreas Dreuw

J Chem Theory Comput· October 2017

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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.
Stefan Prager, Alexander Zech, Francesco Aquilante, Andreas Dreuw, Tomasz A Wesolowski

J Chem Phys· May 2016

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Orthogonality of embedded wave functions for different states in frozen-density embedding theory.
Alexander Zech, Francesco Aquilante, Tomasz A Wesolowski

J Chem Phys· October 2015

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