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Subsystem density-functional theory

Wiley interdisciplinary reviews. Computational molecular science, 2014-07, Vol.4 (4), p.325-362

2014

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Plasmons in Molecules

Journal of physical chemistry. C, 2013-01, Vol.117 (4), p.1863-1878

2013

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Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Journal of chemical theory and computation, 2022-04, Vol.18 (4), p.2584-2596

2022

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Localizing normal modes in large molecules

The Journal of chemical physics, 2009-02, Vol.130 (8), p.084106-084106-15

2009

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Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (2), p.14484-14495

2023

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Spin in density-functional theory

International journal of quantum chemistry, 2012-12, Vol.112 (23), p.3661-3684

2012

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Coupled-Cluster Density-Based Many-Body Expansion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (43), p.9139-9148

2023

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Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)−C(sp3) Cleavage Mode

Angewandte Chemie (International ed.), 2021-07, Vol.60 (29), p.15928-15934

International ed. in English, 2021

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Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (3), p.2183-2188

2023

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Subsystem density‐functional theory (update)

Wiley interdisciplinary reviews. Computational molecular science, 2024-01, Vol.14 (1), p.e1700-n/a

2024

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Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4144-4156

2021

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Description of intermolecular charge transfer with subsystem density-functional theory

The Journal of chemical physics, 2019-10, Vol.151 (13), p.131103-131103

2019

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Biased Borate Esterification during Nucleoside Phosphorylase‐Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

Angewandte Chemie (International ed.), 2023-05, Vol.62 (20), p.e202218492-n/a

International ed. in English, 2023

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Frozen‐density embedding‐based many‐body expansions

International journal of quantum chemistry, 2020-11, Vol.120 (21), p.n/a

2020

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Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

The Journal of chemical physics, 2022-12, Vol.157 (24), p.244107-244107

2022

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A simple and consistent quantum‐chemical fragmentation scheme for proteins that includes two‐body contributions

Journal of computational chemistry, 2023-07, Vol.44 (18), p.1634-1644

2023

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Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

The Journal of chemical physics, 2010-04, Vol.132 (16), p.164101-164101

2010

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Unambiguous optimization of effective potentials in finite basis sets

The Journal of chemical physics, 2011-12, Vol.135 (24), p.244102-244102-16

Jacob, Christoph R

2011

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Spin-state dependence of exchange-correlation holes

Faraday discussions, 2020-12, Vol.224, p.56-78

2020

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Origin-independent calculation of quadrupole intensities in X-ray spectroscopy

The Journal of chemical physics, 2012-11, Vol.137 (20), p.204106-204106

2012

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Revisiting the Dependence of Cu K‑Edge X‑ray Absorption Spectra on Oxidation State and Coordination Environment

Inorganic chemistry, 2018-09, Vol.57 (17), p.10591-10607

2018

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Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy

Chemistry : a European journal, 2009-12, Vol.15 (48), p.13491-13508

2009

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[(Me3P)3Co(Bcat)3]: Equilibrium Oxidative Addition of a B–B Bond and Interconversion between the fac-Tris-Boryl and the mer-Tris-Boryl Complex

Organometallics, 2020-02, Vol.39 (4), p.538-543

2020

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Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

The journal of physical chemistry letters, 2016-08, Vol.7 (16), p.3084-3090

2016

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A subsystem density-functional theory approach for the quantum chemical treatment of proteins

The Journal of chemical physics, 2008-04, Vol.128 (15), p.155102-155102-11

2008

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Subsystem density-functional theory

Plasmons in Molecules

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Localizing normal modes in large molecules

Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Spin in density-functional theory

Coupled-Cluster Density-Based Many-Body Expansion

Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)−C(sp3) Cleavage Mode

Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

Subsystem density‐functional theory (update)

Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Description of intermolecular charge transfer with subsystem density-functional theory

Biased Borate Esterification during Nucleoside Phosphorylase‐Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

Frozen‐density embedding‐based many‐body expansions

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

A simple and consistent quantum‐chemical fragmentation scheme for proteins that includes two‐body contributions

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

Unambiguous optimization of effective potentials in finite basis sets

Spin-state dependence of exchange-correlation holes

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy

Revisiting the Dependence of Cu K‑Edge X‑ray Absorption Spectra on Oxidation State and Coordination Environment

Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy

[(Me3P)3Co(Bcat)3]: Equilibrium Oxidative Addition of a B–B Bond and Interconversion between the fac-Tris-Boryl and the mer-Tris-Boryl Complex

Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

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