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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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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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Spin-state dependence of exchange-correlation holes

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

2020

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Cosmic ray heating in cool core clusters – I. Diversity of steady state solutions

Monthly notices of the Royal Astronomical Society, , Vol.467 (2), p.1449-1477

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High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (21), p.13937-13948

2015

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No need for external orthogonality in subsystem density-functional theory

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.21001-21009

2016

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The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes

Physical chemistry chemical physics : PCCP, 2013-06, Vol.15 (21), p.8095

2013

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Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

Physical chemistry chemical physics : PCCP, 2006-05, Vol.8 (20), p.2349-2359

2006

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The complex kinetics of the ice VI to ice XV hydrogen ordering phase transition

Chemical physics letters, 2015-09, Vol.637, p.63-66

2015

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Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

Physical chemistry chemical physics : PCCP, 2022-12, Vol.25 (1), p.736-748

2022

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DIRK NIEFANGER (Hrsg.) Hans Jacob Christoph von Grimmelshausen: Der abentheuerliche Simplicissimus Teutsch und Continuatio, Reclam Verlag, Stuttgart 2017, 978 S

Zeitschrift fuÌr Germanistik, 2019-01, Vol.29 (1), p.164-165

Jakob, Hans-Joachim

2019

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Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13

Chemical communications (Cambridge, England), 2015-06, Vol.51 (44), p.9227-9230

2015

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Brief des Klausenburger Apothekers Tobias Mauksch aus 1750 an den Nürnberger Stadtarzt und Gelehrten Christoph Jacob Trew

Kaleidoscope (Budapest), 2017, Vol.8 (15), p.42-52

Offner, Robert

2017

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Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity

Scientific reports, 2019-03, Vol.9 (1), p.5106-5106, Article 5106

2019

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Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (35), p.5353-5362

2008

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Machine learning based prediction of perioperative blood loss in orthognathic surgery

Journal of cranio-maxillo-facial surgery, 2019-11, Vol.47 (11), p.1676-1681

2019

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Direct proteomic and high-resolution microscopy biopsy analysis identifies distinct ventricular fates in severe aortic stenosis

Journal of molecular and cellular cardiology, 2022-12, Vol.173, p.1-15

2022

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Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al2O3 using EXAFS

Applied surface science, 2016-11, Vol.386, p.234-246

2016

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Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

Physical chemistry chemical physics : PCCP, 2013-09, Vol.15 (36), p.15153-15162

2013

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Self-assembly of robust gold nanoparticle monolayer architectures for quantitative protein interaction analysis by LSPR spectroscopy

Analytical and bioanalytical chemistry, 2020-05, Vol.412 (14), p.3413-3422

2020

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Evidence for functional and dynamic microcompartmentation of Cav-1/TRPV4/KCa in caveolae of endothelial cells

European journal of cell biology, 2015-07, Vol.94 (7-9), p.391-400

2015

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Diffusive reequilibration of quartz-hosted silicate melt and fluid inclusions: Are all metal concentrations unmodified?

Geochimica et cosmochimica acta, 2009-05, Vol.73 (10), p.3013-3027

2009

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Productivity of temperate broad-leaved forest stands differing in tree species diversity

Annals of forest science., 2010, Vol.67 (5), p.503-503

2010

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Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Computational and theoretical chemistry, 2014-07, Vol.1040-1041, p.347-359

2014

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Differences in the complexation of sodium with methyl esterified carboxymethyl/methoxyacetyl-O-glucans in electrospray ionization-mass spectrometry

International journal of mass spectrometry, 2017-08, Vol.419, p.20-28

2017

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

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

Spin-state dependence of exchange-correlation holes

Cosmic ray heating in cool core clusters – I. Diversity of steady state solutions

High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

No need for external orthogonality in subsystem density-functional theory

The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

The complex kinetics of the ice VI to ice XV hydrogen ordering phase transition

Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion

DIRK NIEFANGER (Hrsg.) Hans Jacob Christoph von Grimmelshausen: Der abentheuerliche Simplicissimus Teutsch und Continuatio, Reclam Verlag, Stuttgart 2017, 978 S

Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13

Brief des Klausenburger Apothekers Tobias Mauksch aus 1750 an den Nürnberger Stadtarzt und Gelehrten Christoph Jacob Trew

Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

Machine learning based prediction of perioperative blood loss in orthognathic surgery

Direct proteomic and high-resolution microscopy biopsy analysis identifies distinct ventricular fates in severe aortic stenosis

Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al2O3 using EXAFS

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

Self-assembly of robust gold nanoparticle monolayer architectures for quantitative protein interaction analysis by LSPR spectroscopy

Evidence for functional and dynamic microcompartmentation of Cav-1/TRPV4/KCa in caveolae of endothelial cells

Diffusive reequilibration of quartz-hosted silicate melt and fluid inclusions: Are all metal concentrations unmodified?

Productivity of temperate broad-leaved forest stands differing in tree species diversity

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Differences in the complexation of sodium with methyl esterified carboxymethyl/methoxyacetyl-O-glucans in electrospray ionization-mass spectrometry

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