Publications

Here is a list of all publications I contributed to. You can also find an up-to-date list on my Google scholar or ORCiD profile.

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

Z. Wang, K. Ikeda, H. Shen, M. Loipersberger, A. Zech, A. Aldossary, T. Head-Gordon, M. Head-Gordon

J. Chem. Theory Comput.

TBD,

TBD

(2025)

#energy-decomposition-analysis

#ALMO-EDA

#perturbation-theory

CateCom: A Practical Data-Centric Approach to Categorization of Compuational Models

A. Zech, T. Bazhirov

J. Chem. Inf. Model

62,

1268-1281

(2022)

#data-structures

#schema

#ontology

Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective

A. Zech, M. Head-Gordon

Phys. Chem. Chem. Phys.

23,

26737-26749

(2021)

#energy-decomposition-analysis

#ALMO-EDA

#acid-dissociation

Effective Two-Body Interactions

C. Mackie, A. Zech, M. Head-Gordon

J. Phys. Chem. A

125,

7750-7758

(2021)

#many-body-expansion

#water-nanocluster

#acid-dissociation

Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

R. Sen, C. E. González-Espinoza, A. Zech, A. Dreuw, T. A. Wesolowski

J. Chem. Theory Comput.

17,

4049-4062

(2021)

#frozen-density-embedding

#perturbation-theory

#benchmark

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

E. Epifanovksy, A. T. B. Gilbert, X. Feng, et al.

J. Chem. Phys.

155,

084801

(2021)

#Q-Chem

#computational-chemistry

#software

OpenMolcas: From Source Code to Insight

I. Fdezz. Galván, M. Vacher, A. Alavi, et al.

J. Chem. Theory Comput.

15,

5925-5964

(2019)

#Molcas

#OpenMolcas

#computational-chemistry

#software

Extension of frozen-density embedding theory for non-variational embedded wavefunctions

A. Zech, A. Dreuw, T. A. Wesolowski

J. Chem. Phys.

150,

121101

(2019)

#frozen-density-embedding

#perturbation-theory

#non-variational-wave-function

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory

N. Ricardi, A. Zech, Y. Gimbal-Zofka, T. A. Wesolowski

Phys. Chem. Chem. Phys.

20,

26053-26062

(2018)

#frozen-density-embedding

#electronic-polarization

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

A. Zech, N. Ricardi, S. Prager, A. Dreuw, T. A. Wesolowski

J. Chem. Theory Comput.

14,

4028-4040

(2018)

#frozen-density-embedding

#ADC

#FDE-ADC(2)

#benchmark

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

S. Prager, A. Zech, T. A. Wesolowski, A. Dreuw

J. Chem. Theory Comput.

13,

4711-4725

(2017)

#frozen-density-embedding

#ADC

#FDE-ADC(3)

#software

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

S. Prager, A. Zech, F. Aquilante, A. Dreuw, T. A. Wesolowski

J. Chem. Phys.

144,

204103

(2016)

#frozen-density-embedding

#ADC

#FDE-ADC(2)

#software

Homogeneity properties of the embedding potential in frozen-density embedding theory

A. Zech, F. Aquilante, T. A. Wesolowski

Mol. Phys.

114,

1199-1206

(2015)

#frozen-density-embedding

#density-functional-theory

#inhomogeneity

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

A. Zech, F. Aquilante, T. A. Wesolowski

J. Chem. Phys.

143,

164106

(2015)

#electronic-structure-theory

#frozen-density-embedding

#linearization

Ab initio quantum study of UV absorption spectra of cis- and trans-hexatriene

A. Komainda, A. Zech, H. Köppel

J. Mol. Spec.

311,

25-35

(2015)

#vibronic-interaction

#UV-absorption

#spectroscopy

#hexatriene

#CASPT2

#MRCI

Utilizing the 8-Methoxycyclooct-4-en-1-ide Unit As a Hydrogen Atom Acceptor en Route to 'Metal-Borane Pincers'

A. Zech, M. F. Haddow, H. Othman, G. R. Owen

Organometallics

31,

6753-6760

(2012)

#hydride-transfer

#scorpionate-ligand

#metallaboratrane

Scorpionate Ligands Based on 2-Mercaptopyridine: A Ligand with a Greater Propensity To Sting?

G. Dyson, A. Zech, B. W. Rawe, M. F. Haddow, A. Hamilton, G. R. Owen

Organometallics

30,

5844-5850

(2011)

#hydride-transfer

#scorpionate-ligand

#metallaboratrane