TU BRAUNSCHWEIG

Veröffentlichungen

2017

# Autoren Titel Quelle
62 Sangwar Wadtey Oung
Julian Rudolph
Christoph R. Jacob
Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X-ray emission spectra

Int. J. Quantum Chem. X (2017), X-X

Online Version

61 Matthias Bol
Constantine N. Sakellaris
Christoph R. Jacob
Petra Mischnick
Differences in the complexation of sodium with methyl esterified carboxymethyl/methoxyacetyl-O-glucans in electrospray ionization-mass spectrometry

Int. J. Mass Spectrom. 419 (2017), 20-28

Online Version

60 Danny Schlüns
Mirko Franchini
Andreas W. Götz
Johannes Neugebauer
Christoph R. Jacob
Lucas Visscher
Analytical Gradients for Subsystem Density Functional Theory within the Slater-Function-Based Amsterdam Density Functional Program

J. Comput. Chem. 38 (2017), 238-249

Online Version

2016

# Autoren Titel Quelle
59 Pawel T. Panek
Christoph R. Jacob
Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

J. Phys. Chem. Lett. 7 (2016), 3084-3090

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58

Alexey Boubnov
Andreas Roppertz
Matthew D. Kundrat
Stefan Mangold
Boris Reznik
Christoph R. Jacob
Sven Kureti
Jan-Dierk Grunwaldt

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

Appl. Surf. Sci. 386 (2016), 234-246

Online Version

57 Moritz von Looz
Mario Wolter
Christoph R. Jacob
Henning Meyerhenke
Better partitions of protein graphs for subsystem density-functional theory

Proc. 15th Intl. Symposium on Experimental Algorithms
(SEA 2016) pp. 353-368. LNCS 9685, Springer-Verlag (2016)
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56 Pawel T. Panek
Christoph R. Jacob
On the benefits of localized modes in anharmonic vibrational calculations for small molecules

J. Chem. Phys. 144 (2016), 164111

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55 Jan P. Unsleber
Johannes Neugebauer
Christoph R. Jacob
No Need for External Orthogonality in Subsystem Density-Functional Theory

Phys. Chem. Chem. Phys. 18 (2016), 21001-21009

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54 Christoph R. Jacob How Open Is Commercial Scientific Software?

J. Chem. Phys. Lett. 7 (2016), 351-353

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2015

# Autoren Titel Quelle
53 Caroline M. Krauter
Stephan Bernadotte
Christoph R. Jacob
Markus Pernpointner
Andreas Dreuw
Identification of Plasmons in Molecules with Scaled Ab Initio Approaches

J. Phys. Chem. C 119 (2015), 24564-24573

Online Version

52 Denis G. Artiukhin
Christoph R. Jacob
Johannes Neugebauer
Excitation energies from frozen-density embedding with accurate embedding potentials

J. Chem. Phys. 142 (2015), 234101

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51 Tobias Günter
Hudson W. P. Carvalho
Dmitry E. Doronkin
Thomas Sheppard
Pieter Glatzel
Andrew J. Atkins
Julian Rudolph
Christoph R. Jacob
Maria Casapu
Jan-Dierk Grunwaldt
Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13

Chem. Commun. 51 (2015), 9227-9230

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50 Andrew J. Atkins
Matthias Bauer
Christoph R. Jacob
High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

Phys. Chem. Chem. Phys. 17 (2015), 13937-13948

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49 Christian H. Hoffmann
Sebastian Grobelny
Pawel T. Panek
Laura K. M. Heinen
Ann-Kristin Wiegand
Felix A. Plamper
Christoph R. Jacob
Roland Winter
Walter Richtering
Methanol-induced change of the mechanism of the temperature- and pressure-induced collapse of n-substituted acrylamide copolymers

J. Polym. Sci. Part B Polym. Phys. 53 (2015), 532–544

Online Version

2014

# Autoren Titel Quelle
48 Caroline M. Krauter
Jochen Schirmer
Christoph R. Jacob
Markus Pernpointner
Andreas Dreuw
Plasmons in Molecules: Microscopic Characterization Based on Orbital Transitions and Momentum Conservation

J. Chem. Phys. 141 (2014), 104101

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47 Alexey Boubnov
Hudson W. P. Carvalho
Dmitry E. Doronkin
Tobias Günter
Erik Gallo
Andrew J. Atkins
Christoph R. Jacob
Jan-Dierk Grunwaldt
Selective Catalytic Reduction of NO Over Fe-ZSM-5: Mechanistic Insights by Operando HERFD-XANES and Valence-to-Core X-ray Emission Spectroscopy

J. Am. Chem. Soc. 136 (2014), 13006-13015

Online Version

46 Pawel T. Panek
Christoph R. Jacob
Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes

ChemPhysChem 15 (2014), 3365

Online Version

45

Florian Schinle
Christoph R. Jacob
Arron B. Wolk
Jean-François Greisch
Matthias Vonderach
Patrick Weis
Oliver Hampe
Mark A. Johnson
Manfred M. Kappes

Ion Mobility Spectrometry, Infrared Dissociation Spectroscopy and ab initio Computations towards Structural Characterization of the Deprotonated Leucine Enkephalin Peptide Anion in Gas-Phase

J. Phys. Chem. A 118 (2014), 8453-8463

Online Version

44 Julia L. Neff
Peter Milde
Carmen Perez Leon
Matthew D. Kundrat
Lukas M. Eng
Christoph R. Jacob
Regina Hoffmann-Vogel
Epitaxial Growth of Pentacene on Alkali Halide Surfaces Studied by Kelvin Probe Force Microscopy

ACS Nano 8 (2014), 3294–3301

Online Version

43

Albrecht Goez
Christoph R. Jacob
Johannes Neugebauer

Modeling Environment Effects on Pigment Site Energies: Frozen Density Embedding with Fully Quantum-Chemical Protein Densities

Comput. Theor. Chem. 1040-1041 (2014), 347-359

Online Version

42 Christoph R. Jacob
Johannes Neugebauer
Subsystem Density-Functional Theory

WIREs Comput. Mol. Sci. 4 (2014), 325-362

Online Version

2013

# Autoren Titel Quelle
41

André S. P. Gomes
Christoph R. Jacob
Florent Réal
Lucas Visscher
Valérie Vallet

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

Phys. Chem. Chem. Phys. 15 (2013), 15153-15162

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40 Andrew J. Atkins
Matthias Bauer
Christoph R. Jacob
The chemical sensitivity of X-ray spectroscopy: High energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes

Phys. Chem. Chem. Phys. 15 (2013), 8095-8105

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39 Karin Kiewisch
Christoph R. Jacob
Lucas Visscher
Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

J. Chem. Theory Comput. 9 (2013), 2425-2440

Online Version

38

Katharina Boguslawski
Christoph R. Jacob
Markus Reiher

Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities

J. Chem. Phys. 138 (2013), 044111

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ArXiv Preprint

37 Stephan Bernadotte
Ferdinand Evers
Christoph R. Jacob
Plasmons in Molecules

J. Phys. Chem. C 117 (2013), 1863-1878

Online Version

36

Christoph R. Jacob
Lucas Visscher

Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory

Recent Progress in Orbital-Free Density Functional Theory, edited by T. A. Wesolowski and Y. A. Wang, World Scientific, Singapore (2013)

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2012

# Autoren Titel Quelle
35

Stephan Bernadotte
Andrew J. Atkins
Christoph R. Jacob

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

J. Chem. Phys. 137 (2012), 204106

Online Version
ArXiv Preprint

34

Christoph R. Jacob
Markus Reiher

Spin in Density-Functional Theory

Int. J. Quantum Chem. 112 (2012), 3661-3684

Online Version
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ArXiv Version

33

Thomas Weymuth
Moritz P. Haag
Karin Kiewisch
Sandra Luber
Stephan Schenk
Christoph R. Jacob
Carmen Herrmann
Johannes Neugebauer
Markus Reiher

MoViPac: Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations

J. Comput. Chem. 33 (2012), 2186-2198

Online Version

32 Christoph R. Jacob Book Review: Computational Strategies for Spectroscopy - From Small Molecules to Nano Systems

ChemPhysChem 13 (2012), 3231

Online Version

31

Andrew J. Atkins
Christoph R. Jacob
Matthias Bauer

Probing the electronic structure of substituted ferrocenes with high resolution XANES spectroscopy

Chem. Eur. J. 18 (2012), 7021-7025

Online Version

30

André S. P. Gomes
Christoph R. Jacob

Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems

Annu. Rep. Prog. Chem.,
Sect. C 108 (2012), 222-277

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2011

# Autoren Titel Quelle
29

Christoph R. Jacob

Unambiguous optimization of effective potentials in finite basis sets

J. Chem. Phys. 135 (2011), 244102

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28

Christoph R. Jacob

Theoretical study of the Raman optical activity spectra of 310-helical polypeptides

ChemPhysChem 12 (2011), 3291-3306

Online Version

27

Katharina Boguslawski
Christoph R. Jacob
Markus Reiher

Can DFT accurately predict spin densities? Analysis of discrepancies in iron nitrosyl complexes.

J. Chem. Theory Comput. 7 (2011), 2740–2752

Online Version

26 Samuel Fux
Christoph R. Jacob
Johannes Neugebauer
Lucas Visscher
Markus Reiher
Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’”

J. Chem. Phys. 135 (2011), 027102

Online Version
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25

Noah S. Bieler
Moritz P. Haag
Christoph R. Jacob
Markus Reiher

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

J. Chem. Theory Comput. 7 (2011), 1867-1881

Online Version

24

Christoph R. Jacob
S. Maya Beyhan
Rosa E. Bulo
André S. P. Gomes
Andreas W. Götz
Karin Kiewisch
Jetze Sikkema
Lucas Visscher

PyADF – A scripting framework for multiscale quantum chemistry

J. Comput. Chem. 32 (2011), 2328-2338

Online Version
PyADF Homepage

23

Thomas Weymuth
Christoph R. Jacob
Markus Reiher

Identifying protein β-turns with vibrational Raman optical activity

ChemPhysChem 12 (2011), 1165-1175

Online Version

2010

# Autoren Titel Quelle
22

Thomas Weymuth
Christoph R. Jacob
Markus Reiher

A local mode model for understanding the dependence of the extended amide III vibrations on secondary structure

J. Phys. Chem. B 114 (2010), 10649–10660

Online Version

21

Vincent Liégeois
Christoph R. Jacob
Benoît Champagne
Markus Reiher

Analysis of vibrational Raman optical activity signatures of the (TG)N and (GG)N conformations of isotactic polypropylene chains in terms of localized modes

J. Phys. Chem. A 114 (2010), 7198–7212

Online Version

20 Samuel Fux
Christoph R. Jacob
Johannes Neugebauer
Lucas Visscher
Markus Reiher
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

J. Chem. Phys. 132 (2010), 164101

Online Version
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19

S. Maya Beyhan
Andreas W. Götz
Christoph R. Jacob
Lucas Visscher

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): a challenge for subsystem density functional theory

J. Chem. Phys. 132 (2010), 044114

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2009

# Autoren Titel Quelle
18

Christoph R. Jacob
Sandra Luber
Markus Reiher

Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy

Chem. Eur. J. 15 (2009), 13491-13508

Online Version

17

Christoph R. Jacob
Sandra Luber
Markus Reiher

Analysis of Secondary Structure Effects on the IR and Raman spectra of Polypeptides in Terms of Localized Vibrations

J. Phys. Chem. B 113 (2009), 6558–6573

Online Version

16 Christoph R. Jacob
Markus Reiher
Localizing normal modes in large molecules

J. Chem. Phys. 130 (2009), 084106

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2008

# Autoren Titel Quelle
15

Christoph R. Jacob
Sandra Luber
Markus Reiher

Calculated Raman Optical Activity Signatures of Tryptophan Side Chains

ChemPhysChem 9 (2008), 2177-2180

Online Version

14

Samuel Fux
Karin Kiewisch
Christoph R. Jacob
Johannes Neugebauer
Markus Reiher

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

Chem. Phys. Lett. 461 (2008), 353-359

Online Version

13 André S. P. Gomes
Christoph R. Jacob
Lucas Visscher
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

Phys. Chem. Chem. Phys. 10 (2008), 5353-5362

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12

Christoph R. Jacob
Lucas Visscher

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

J. Chem. Phys. 128 (2008), 155102

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11

Peter Schwerdtfeger
Matthias Lein
Robert P. Krawczyk
Christoph R. Jacob

The adsorption of CO on charged and neutral Au and Au2. A comparison between wave-function based and density functional theory

J. Chem. Phys. 128 (2008), 124302

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10

Rosa E. Bulo
Christoph R. Jacob
Lucas Visscher

NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

J. Phys. Chem. A 112 (2008), 2640–2647

Online Version

9

Christoph R. Jacob
Johannes Neugebauer
Lucas Visscher

A flexible implementation of frozen-density embedding for use in multilevel simulation

J. Comput. Chem. 29 (2008), 1011–1018

Online Version

2007

# Autoren Titel Quelle
8

Christoph R. Jacob
Lucas Visscher
Christian Thierfelder
Peter Schwerdtfeger

Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI

J. Chem. Phys. 127 (2007), 204303

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7

Christoph R. Jacob
S. Maya Beyhan
Lucas Visscher

Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit

J. Chem. Phys. 126 (2007), 234116

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2006

# Autoren Titel Quelle
6

Christoph R. Jacob
Lucas Visscher

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

J. Chem. Phys. 125 (2006), 194104

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5

Christoph R. Jacob
Johannes Neugebauer
Lasse Jensen
Lucas Visscher

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

Phys. Chem. Chem. Phys. 8 (2006), 2349–2359

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2005

# Autoren Titel Quelle
4

Johannes Neugebauer
Christoph R. Jacob
Tomasz A. Wesolowski
Evert Jan Baerends

An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151

J. Phys. Chem. A 109 (2005), 7805–7814

Online Version

3

Christoph R. Jacob
Tomasz A. Wesolowski
Lucas Visscher

Orbital-free embedding applied to the calculation of induced dipole moments in CO2···X (X=He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes

J. Chem. Phys. 123 (2005), 174104

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2

Peter Schwerdtfeger
Radovan Bast
Michael C. L. Gerry
Christoph R. Jacob
Martin Jansen
Vladimir Kellö
Anja V. Mudring
Andrzej J. Sadlej
Trond Saue
Tilo Söhnel
Friedrich E. Wagner

The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

J. Chem. Phys. 122 (2005), 124317

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2002

# Autoren Titel Quelle
1

Filipp Furche
Reinhart Ahlrichs
Patrick Weis
Christoph Jacob
Stefan Gilb
Thomas Bierweiler
Manfred M. Kappes

The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations

J. Chem. Phys. 117 (2002), 6982–6990

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Andere

# Autoren Titel Quelle

Christoph R. Jacob

Frozen-Density Embedding                                                            

Vrije Universiteit Amsterdam (2007)

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  aktualisiert am 05.09.2017
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