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Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory

The Journal of chemical physics, 2007-04, Vol.126 (13), p.134116-134116

Neugebauer, Johannes

2007

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Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

Chemphyschem, 2009-12, Vol.10 (18), p.3148-3173

Neugebauer, Johannes

2009

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Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

The journal of physical chemistry. B, 2008-02, Vol.112 (7), p.2207-2217

Neugebauer, Johannes

2008

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Direct orbital selection within the domain-based local pair natural orbital coupled-cluster method

The Journal of chemical physics, 2021-12, Vol.155 (22), p.224102-224102

2021

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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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Orbital pair selection for relative energies in the domain-based local pair natural orbital coupled-cluster method

The Journal of chemical physics, 2022-08, Vol.157 (6), p.064102-064102

2022

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Photocatalytic E → Z Isomerization of Polarized Alkenes Inspired by the Visual Cycle: Mechanistic Dichotomy and Origin of Selectivity

Journal of organic chemistry, 2017-10, Vol.82 (19), p.9955-9977

2017

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Molecular and supramolecular adaptation by coupled stimuli

Nature communications, 2024-07, Vol.15 (1), p.5695-12, Article 5695

2024

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Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1808-1820

2013

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An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054101-054101

2013

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A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5277-5290

2015

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Decarboxylative Polymerization of 2,6-Naphthalenedicarboxylic Acid at Surfaces

Journal of the American Chemical Society, 2014-07, Vol.136 (27), p.9658-9663

2014

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Enantiospecific formation of a metal-mediated base pair inside a DNA duplex

Inorganica Chimica Acta, 2016-10, Vol.452, p.181-187

2016

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Stereotactic Radiosurgery in Metastatic Spine Disease—A Systemic Review of the Literature

Cancers, 2024-08, Vol.16 (16), p.2787

2024

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Radical perfluoroalkylation - easy access to 2-perfluoroalkylindol-3-imines via electron catalysis

Chemical communications (Cambridge, England), 2016-05, Vol.52 (35), p.5997-6000

2016

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Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

Physics reports, 2010-04, Vol.489 (1), p.1-87

Neugebauer, Johannes

2010

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On-Surface Domino Reactions: Glaser Coupling and Dehydrogenative Coupling of a Biscarboxylic Acid To Form Polymeric Bisacylperoxides

Angewandte Chemie (International ed.), 2016-08, Vol.55 (33), p.9777-9782

International ed. in English, 2016

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NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles

ACS catalysis, 2016-09, Vol.6 (9), p.5735-5739

2016

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DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the pKa of transition metal hydride complexes MHXL4 when X is varied?

Dalton transactions : an international journal of inorganic chemistry, 2018-01, Vol.47 (8), p.2739-2747

2018

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Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

The Journal of chemical physics, 2011-10, Vol.135 (13), p.134113-134113-6

2011

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Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

The Journal of chemical physics, 2013-01, Vol.138 (3), p.034104-034104

2013

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Polymerization of silanes through dehydrogenative Si–Si bond formation on metal surfaces

Nature chemistry, 2021-04, Vol.13 (4), p.350-357

2021

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Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

The Journal of chemical physics, 2010-01, Vol.132 (4), p.044113-044113

2010

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Quantum chemical calculation of vibrational spectra of large molecules-Raman and IR spectra for Buckminsterfullerene

Journal of computational chemistry, 2002-07, Vol.23 (9), p.895-910

2002

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Brachytherapy in the Treatment of Soft-Tissue Sarcomas of the Extremities-A Current Concept and Systematic Review of the Literature

Cancers, 2023-02, Vol.15 (4), p.1133

2023

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Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

Direct orbital selection within the domain-based local pair natural orbital coupled-cluster method

Subsystem density-functional theory

Orbital pair selection for relative energies in the domain-based local pair natural orbital coupled-cluster method

Photocatalytic E → Z Isomerization of Polarized Alkenes Inspired by the Visual Cycle: Mechanistic Dichotomy and Origin of Selectivity

Molecular and supramolecular adaptation by coupled stimuli

Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods

Decarboxylative Polymerization of 2,6-Naphthalenedicarboxylic Acid at Surfaces

Enantiospecific formation of a metal-mediated base pair inside a DNA duplex

Stereotactic Radiosurgery in Metastatic Spine Disease—A Systemic Review of the Literature

Radical perfluoroalkylation - easy access to 2-perfluoroalkylindol-3-imines via electron catalysis

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

On-Surface Domino Reactions: Glaser Coupling and Dehydrogenative Coupling of a Biscarboxylic Acid To Form Polymeric Bisacylperoxides

NHC-Catalyzed Enantioselective Dearomatizing Hydroacylation of Benzofurans and Benzothiophenes for the Synthesis of Spirocycles

DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the pKa of transition metal hydride complexes MHXL4 when X is varied?

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

Polymerization of silanes through dehydrogenative Si–Si bond formation on metal surfaces

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

Quantum chemical calculation of vibrational spectra of large molecules-Raman and IR spectra for Buckminsterfullerene

Brachytherapy in the Treatment of Soft-Tissue Sarcomas of the Extremities-A Current Concept and Systematic Review of the Literature

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