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TRAVIS – Trajectory Analyzer and Visualizer

TRAVIS

TRAVIS, which stands for Trajectory Analyzer and Visualizer, is a software tool which can compute a plethora of functions and histograms from molecular dynamics and Monte Carlo simulation trajectories. I am the main developer of the TRAVIS program package.

Please visit the TRAVIS website: www.travis-analyzer.de

In April 2020, our new open access article on TRAVIS has been published. It describes many of the new features and algorithms which have been added to TRAVIS within the last nine years. Please have a look:

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner:
“TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation”,
J. Chem. Phys. 2020, 152 (16), 164105, DOI 10.1063/5.0005078.

Please see also our new tutorial on computing vibrational spectra with CP2k and TRAVIS (Oct 2018).

Want to join the TRAVIS team? There are two PhD positions available in the group of Prof. Martin Brehm at the University of Paderborn (Germany). Please see the official announcements in German and English language. You can apply until 15.03.2024.

— Work Citing TRAVIS —

Only showing results by author “Kirchner, B.”. Show all citations.

Go to Author List, go to Journal List.

Show only articles where TRAVIS was used to compute...

 ... any result (766)

 ... RDFs (g(r), Radial Distribution Functions) (358)

 ... Number Integrals / Coordination Numbers (110)

 ... SDFs (Spatial Distribution Functions) (374)

 ... CDFs (Combined Distribution Functions) (210)

 ... 3D CDFs (3)

 ... Structure Factors / van Howe Correlations (59)

 ... Density Profiles (30)

 ... Aggregate Lifetimes (H Bonds, ...), Reactive Flux (86)

 ... MSDs (Mean Square Displacements), Diffusion Coefficients (78)

 ... Vector Reorientation Dynamics / Rotational Relaxation Times (17)

 ... Voronoi Statistics / Surface Coverage / Visualization (20)

 ... Voronoi-based Domain Analysis (39)

 ... Power Spectra / Vibrational Density of States (67)

 ... Vibrational Spectra (IR, Raman, VCD, ROA) (79)

 ... Bulk Phase Normal Modes (8)

 ... Order Parameters (3)

 ... Sankey Diagrams / Hydrogen Bond Topology (8)

 ... Connection Matrix (8)


77 citations match the query.  Show sub-lists per year.

77 L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, A. Balducci:
"Hygroscopic Protic Ionic Liquids As Electrolytes for Electric Double Layer Capacitors"
Energy Storage Mater. 2022, 53, 744–753.     (DOI 10.1016/j.ensm.2022.09.025 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, MSD, Domain.
76 H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner:
"How Do Alternative Amino Acids Behave in Water? A Comparative ab initio Molecular Dynamics Study of Solvated a-Amino Acids and a-Amino Amidines"
J. Mol. Liq. 2022, 367, 120282.     (DOI 10.1016/j.molliq.2022.120282 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
75 T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner:
"Cluster Analysis in Liquids: A Novel Tool in Travis"
J. Chem. Inf. Model. 2022, 62 (22), 5634–5644.     (DOI 10.1021/acs.jcim.2c01244 ) ⭳ Bib
Uses TRAVIS for RDF.
74 F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A. A. H. Pádua, P. A. Hunt:
"Charge Transfer and Polarisability in Ionic Liquids: A Case Study"
Phys. Chem. Chem. Phys. 2022, 24 (5), 3144–3162.     (DOI 10.1039/D1CP04592J ) ⭳ Bib
Uses TRAVIS for RDF, SFac, MSD, Power.
73 J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner:
"Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!"
J. Org. Chem. 2022, 87 (3), 1867–1873.     (DOI 10.1021/acs.joc.1c00939 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
72 S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt, B. Kirchner:
"Benchmarking the Computational Costs and Quality of Vibrational Spectra from ab initio Simulations"
Adv. Theory Simul. 2021, 120, 2100293.     (DOI 10.1002/adts.202100293 ) ⭳ Bib
Uses TRAVIS for Spec.
71 T. N. Ramos, O. Hollóczki, B. Kirchner, B. Champagne:
"Self-Aggregation of Stilbazolium Ion Pairs in Liquid Chloroform. A Molecular Dynamics Study"
J. Mol. Liq. 2021, 344, 117735.     (DOI 10.1016/j.molliq.2021.117735 ) ⭳ Bib
Uses TRAVIS for Voro, Domain.
70 S. Gehrke, P. Ray, T. Stettner, A. Balducci, B. Kirchner:
"Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters"
ChemSusChem 2021, 14 (16), 3315–3324.     (DOI 10.1002/cssc.202100660 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Aggr, MSD, RDyn, Domain.
69 V. Alizadeh, B. Kirchner:
"Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents"
J. Chem. Phys. 2021, 155 (8), 84501.     (DOI 10.1063/5.0058333 ) ⭳ Bib
Uses TRAVIS for RDF, NI, MSD, Voro, Sankey.
68 A. Szabadi, R. Elfgen, R. Macchieraldo, F. L. Kearns, H. L. Woodcock, B. Kirchner, C. Schröder:
"Comparison between ab initio and Polarizable Molecular Dynamics Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Chloride in Water"
J. Mol. Liq. 2021, 337, 116521.     (DOI 10.1016/j.molliq.2021.116521 ) ⭳ Bib
Uses TRAVIS for RDF, MSD, Spec.
67 B. Kirchner, J. Blasius, L. Esser, W. Reckien:
"Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments"
Adv. Theory Simul. 2021, 4 (4), 2000223.     (DOI 10.1002/adts.202000223 ) ⭳ Bib
Uses TRAVIS for CDF, Spec.
66 L. Esser, R. Macchieraldo, R. Elfgen, M. Sieland, B. M. Smarsly, B. Kirchner:
"TiCl4 Dissolved in Ionic Liquid Mixtures from ab initio Molecular Dynamics Simulations"
Molecules 2021, 26 (1), 79.     (DOI 10.3390/molecules26010079 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD, Voro, Domain, Power.
65 I. Weber, J. Ingenmey, J. Schnaidt, B. Kirchner, R. J. Behm:
"Influence of Complexing Additives on the Reversible Deposition/Dissolution of Magnesium in an Ionic Liquid"
ChemElectroChem 2021, 8 (2), 390–402.     (DOI 10.1002/celc.202001488 ) ⭳ Bib
Uses TRAVIS.
64 V. Alizadeh, L. Esser, B. Kirchner:
"How Is CO2 Absorbed into a Deep Eutectic Solvent?"
J. Chem. Phys. 2021, 154 (9), 94503.     (DOI 10.1063/5.0038093 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Voro.
63 R. Macchieraldo, J. Ingenmey, B. Kirchner:
"Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study"
Chem. Eur. J 2020, 26 (65), 14969–14977.     (DOI 10.1002/chem.202002744 ) ⭳ Bib
Uses TRAVIS.
62 V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner:
"Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics"
J. Phys. Chem. B 2020, 124 (34), 7433–7443.     (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
61 M. Brehm, M. Thomas, S. Gehrke, B. Kirchner:
"TRAVIS—A Free Analyzer for Trajectories from Molecular Simulation"
J. Chem. Phys. 2020, 152 (16), 164105.     (DOI 10.1063/5.0005078 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Domain, Power, Spec, NC, Order, Sankey, CMat.
60 J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner:
"Glucose in Dry and Moist Ionic Liquid: Vibrational Circular Dichroism, IR, and Possible Mechanisms"
Phys. Chem. Chem. Phys. 2020, 22, 10726–10737.     (DOI 10.1039/C9CP06798A ) ⭳ Bib
Uses TRAVIS for RDF, NI, Spec.
59 P. Ray, R. Elfgen, B. Kirchner:
"Cation Influence on Heterocyclic Ammonium Ionic Liquids: A Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2019, 21 (8), 4472–4486.     (DOI 10.1039/C8CP07683A ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, Domain.
58 S. Gehrke, R. Macchieraldo, B. Kirchner:
"Understanding the Fluidity of Condensed Phase Systems in Terms of Voids—Novel Algorithm, Implementation and Application"
Phys. Chem. Chem. Phys. 2019, 21 (9), 4988–4997.     (DOI 10.1039/C8CP07120A ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, Voro.
57 V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner:
"Strong Microheterogeneity in Novel Deep Eutectic Solvents"
ChemPhysChem 2019, 20 (14), 1786–1792.     (DOI 10.1002/cphc.201900307 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF, Domain.
56 T. Stettner, S. Gehrke, P. Ray, B. Kirchner, A. Balducci:
"Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy‐Storage Devices"
ChemSusChem 2019, 12 (16), 3827–3836.     (DOI 10.1002/cssc.201901283 ) ⭳ Bib
Uses TRAVIS for CDF, Domain.
55 O. Hollóczki, R. Macchieraldo, B. Gleede, S. R. Waldvogel, B. Kirchner:
"Interfacial Domain Formation Enhances Electrochemical Synthesis"
J. Phys. Chem. Lett. 2019, 10 (6), 1192–1197.     (DOI 10.1021/acs.jpclett.9b00112 ) ⭳ Bib
Uses TRAVIS for RDF.
54 R. Macchieraldo, S. Gehrke, N. K. Batchu, B. Kirchner, K. Binnemans:
"Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation"
J. Phys. Chem. B 2019, 123 (20), 4400–4407.     (DOI 10.1021/acs.jpcb.9b00839 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD, Domain.
53 S. Gehrke, B. Kirchner:
"Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method"
J. Chem. Eng. Data 2019, 65 (3), 1146–1158.     (DOI 10.1021/acs.jced.9b00529 ) ⭳ Bib
Uses TRAVIS for Aggr.
52 S. Gehrke, M. von Domaros, R. Clark, O. Hollóczki, M. Brehm, T. Welton, A. Luzar, B. Kirchner:
"Structure and Lifetimes in Ionic Liquids and Their Mixtures"
Faraday Discuss. 2018, 206, 219–245.     (DOI 10.1039/C7FD00166E ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Domain.
51 E. Perlt, P. Ray, A. Hansen, F. Malberg, S. Grimme, B. Kirchner:
"Finding the Best Density Functional Approximation to Describe Interaction Energies and Structures of Ionic Liquids in Molecular Dynamics Studies"
J. Chem. Phys. 2018, 148 (19), 193835.     (DOI 10.1063/1.5013122 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac.
50 R. Macchieraldo, L. Esser, R. Elfgen, P. Voepel, S. Zahn, B. M. Smarsly, B. Kirchner:
"Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water"
ACS Omega 2018, 3 (8), 8567–8582.     (DOI 10.1021/acsomega.8b00995 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Voro, Power.
49 P. Ray, A. Balducci, B. Kirchner:
"Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes"
J. Phys. Chem. B 2018, 122 (46), 10535–10547.     (DOI 10.1021/acs.jpcb.8b06022 ) ⭳ Bib
Uses TRAVIS for RDF, NI, Aggr, MSD.
48 A. Taubert, R. Löbbicke, B. Kirchner, F. Leroux:
"First Examples of Organosilica-Based Ionogels: Synthesis and Electrochemical Behavior"
Beilstein J. Nanotechnol. 2017, 8, 736–751.     (DOI 10.3762/bjnano.8.77 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
47 R. Elfgen, O. Hollóczki, P. Ray, M. F. Groh, M. Ruck, B. Kirchner:
"Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids"
Z. Anorg. Allg. Chem. 2017, 643 (1), 41–52.     (DOI 10.1002/zaac.201600342 ) ⭳ Bib
Uses TRAVIS for RDF.
46 J. Kiefer, K. Noack, T. C. Penna, M. C. C. Ribeiro, H. Weber, B. Kirchner:
"Vibrational Signatures of Anionic Cyano Groups in Imidazolium Ionic Liquids"
Vib. Spectrosc. 2017, 91, 141–146.     (DOI 10.1016/j.vibspec.2016.05.004 ) ⭳ Bib
Uses TRAVIS for Power, Spec.
45 M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner:
"Effect of Alkyl Chain Length in Protic Ionic Liquids: An AIMD Perspective"
Mol. Phys. 2017, 115 (13), 1582–1589.     (DOI 10.1080/00268976.2017.1308027 ) ⭳ Bib
Uses TRAVIS for NI, Aggr.
44 A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner:
"Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent"
Fluid Phase Equilib. 2017, 448, 59–68.     (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib
Uses TRAVIS for RDF, NI.
43 O. Hollóczki, A. Berkessel, J. Mars, M. Mezger, A. Wiebe, S. R. Waldvogel, B. Kirchner:
"The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation"
ACS Catal. 2017, 7 (3), 1846–1852.     (DOI 10.1021/acscatal.6b03090 ) ⭳ Bib
Uses TRAVIS for RDF.
42 P. Ray, T. Vogl, A. Balducci, B. Kirchner:
"Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids"
J. Phys. Chem. B 2017, 121 (20), 5279–5292.     (DOI 10.1021/acs.jpcb.7b02636 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
41 R. Elfgen, O. Hollóczki, B. Kirchner:
"A Molecular Level Understanding of Template Effects in Ionic Liquids"
Acc. Chem. Res. 2017, 50 (12), 2949–2957.     (DOI 10.1021/acs.accounts.7b00436 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Domain.
40 D. S. Firaha, B. Kirchner:
"Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids"
ChemSusChem 2016, 9 (13), 1591–1599.     (DOI 10.1002/cssc.201600126 ) ⭳ Bib
Uses TRAVIS for CDF.
39 H. Weber, B. Kirchner:
"Ionic Liquid Induced Band Shift of Titanium Dioxide"
ChemSusChem 2016, 9 (17), 2505–2514.     (DOI 10.1002/cssc.201600844 ) ⭳ Bib
Uses TRAVIS.
38 S. Zahn, B. Kirchner, D. Mollenhauer:
"Charge Spreading in Deep Eutectic Solvents"
ChemPhysChem 2016, 17 (21), 3354–3358.     (DOI 10.1002/cphc.201600348 ) ⭳ Bib
Uses TRAVIS for RDF.
37 D. S. Firaha, M. Thomas, O. Hollóczki, M. Korth, B. Kirchner:
"Can Dispersion Corrections Annihilate the Dispersion-Driven Nano-Aggregation of Non-Polar Groups? An ab initio Molecular Dynamics Study of Ionic Liquid Systems"
J. Chem. Phys. 2016, 145 (20), 204502.     (DOI 10.1063/1.4967861 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, MSD, Domain, Spec.
36 M. Thomas, B. Kirchner:
"Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab initio Molecular Dynamics"
J. Phys. Chem. Lett. 2016, 7 (3), 509–513.     (DOI 10.1021/acs.jpclett.5b02752 ) ⭳ Bib
Uses TRAVIS for Spec.
35 P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth:
"Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors"
J. Phys. Chem. C 2016, 120 (23), 12325–12336.     (DOI 10.1021/acs.jpcc.6b00891 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
34 D. Czurlok, M. von Domaros, M. Thomas, J. Gleim, J. Lindner, B. Kirchner, P. Vöhringer:
"Femtosecond 2DIR Spectroscopy of the Nitrile Stretching Vibration of Thiocyanate Anions in Liquid-to-Supercritical Heavy Water. Spectral Diffusion and Libration-Induced Hydrogen-Bond Dynamics"
Phys. Chem. Chem. Phys. 2015, 17 (44), 29776–29785.     (DOI 10.1039/C5CP05237H ) ⭳ Bib
Uses TRAVIS for Aggr, Power.
33 L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn:
"Molecular Features Contributing to the Lower Viscosity of Phosphonium Ionic Liquids Compared to Their Ammonium Analogues"
Phys. Chem. Chem. Phys. 2015, 17 (31), 20205–20216.     (DOI 10.1039/C5CP00340G ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
32 M. Thomas, M. Brehm, B. Kirchner:
"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra"
Phys. Chem. Chem. Phys. 2015, 17 (5), 3207–3213.     (DOI 10.1039/C4CP05272B ) ⭳ Bib
Uses TRAVIS for Spec.
31 O. Russina, M. Macchiagodena, B. Kirchner, A. Mariani, B. Aoun, M. Russina, R. Caminiti, A. Triolo:
"Association in Ethylammonium Nitrate–Dimethyl Sulfoxide Mixtures: First Structural and Dynamical Evidences"
J. Non-Cryst. Solids 2015, 407, 333–338.     (DOI 10.1016/j.jnoncrysol.2014.08.051 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, SFac.
30 D. S. Firaha, M. Kavalchuk, B. Kirchner:
"SO2 Solvation in the 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network"
J. Solution Chem. 2015, 44 (3-4), 838–849.     (DOI 10.1007/s10953-015-0321-5 ) ⭳ Bib
Uses TRAVIS for RDF, Voro, Power.
29 O. Hollóczki, M. Macchiagodena, H. Weber, M. Thomas, M. Brehm, A. Stark, O. Russina, A. Triolo, B. Kirchner:
"Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures"
ChemPhysChem 2015, 16 (15), 3325–3333.     (DOI 10.1002/cphc.201500473 ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
28 M. Brehm, H. Weber, M. Thomas, O. Hollóczki, B. Kirchner:
"Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids"
ChemPhysChem 2015, 16 (15), 3271–3277.     (DOI 10.1002/cphc.201500471 ) ⭳ Bib
Uses TRAVIS for RDF, Domain.
27 B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki:
"Ion Pairing in Ionic Liquids"
J. Phys.: Condens. Matter 2015, 27 (46), 463002.     (DOI 10.1088/0953-8984/27/46/463002 ) ⭳ Bib
Uses TRAVIS for RDF, Aggr, MSD.
26 F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner:
"En Route Formation of Ion Pairs at the Ionic Liquid–Vacuum Interface"
Struct. Chem. 2015, 26 (5-6), 1343–1349.     (DOI 10.1007/s11224-015-0662-0 ) ⭳ Bib
Uses TRAVIS for CDF.
25 H. Weber, M. Salanne, B. Kirchner:
"Toward an Accurate Modeling of Ionic Liquid–TiO2 Interfaces"
J. Phys. Chem. C 2015, 119 (45), 25260–25267.     (DOI 10.1021/acs.jpcc.5b08538 ) ⭳ Bib
Uses TRAVIS for CDF, DProf.
24 E. Perlt, M. Brüssel, B. Kirchner:
"Floating Orbital Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2014, 16 (15), 6997.     (DOI 10.1039/c3cp54797c ) ⭳ Bib
Uses TRAVIS for Power.
23 O. Hollóczki, F. Malberg, T. Welton, B. Kirchner:
"On the Origin of Ionicity in Ionic Liquids. Ion Pairing Versus Charge Transfer"
Phys. Chem. Chem. Phys. 2014, 16 (32), 16880–16890.     (DOI 10.1039/C4CP01177E ) ⭳ Bib
Uses TRAVIS for CDF.
22 M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner:
"How Can a Carbene be Active in an Ionic Liquid?"
Chem. Eur. J 2014, 20 (6), 1622–1629.     (DOI 10.1002/chem.201303329 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
21 S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner:
"Understanding Ionic Liquids from Theoretical Methods"
J. Mol. Liq. 2014, 192, 71–76.     (DOI 10.1016/j.molliq.2013.08.015 ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
20 M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki, B. Kirchner:
"Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-methylimidazolium Acetate and its Mixtures"
J. Chem. Phys. 2014, 141 (2), 24510.     (DOI 10.1063/1.4887082 ) ⭳ Bib
Uses TRAVIS for Power, Spec, NC.
19 D. S. Firaha, B. Kirchner:
"CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate"
J. Chem. Eng. Data 2014, 59 (10), 3098–3104.     (DOI 10.1021/je500166d ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Voro.
18 D. Tedesco, R. Zanasi, B. Kirchner, C. Bertucci:
"Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab initio Molecular Dynamics Computational Case Study on Austdiol"
J. Phys. Chem. A 2014, 118 (50), 11751–11757.     (DOI 10.1021/jp511428v ) ⭳ Bib
Uses TRAVIS.
17 A. Stark, M. Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado, M. Schöppke, B. Kirchner:
"A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures"
Top. Curr. Chem. 2014, 351, 149–187.     (DOI 10.1007/128_2013_485 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr.
16 F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-methylimidazolium Ethylsulfate"
Phys. Chem. Chem. Phys. 2013, 15 (42), 18424.     (DOI 10.1039/c3cp52966e ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, Aggr, Power.
15 M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner:
"Computing Vibrational Spectra from ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2013, 15 (18), 6608.     (DOI 10.1039/c3cp44302g ) ⭳ Bib
Uses TRAVIS for Power, Spec.
14 O. Hollóczki, Z. Kelemen, L. Könczöl, D. Szieberth, L. Nyulászi, A. Stark, B. Kirchner:
"Significant Cation Effects in Carbon Dioxide-Ionic Liquid Systems"
ChemPhysChem 2013, 14 (2), 315–320.     (DOI 10.1002/cphc.201200970 ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
13 M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-methylimidazolium Acetate/Water Mixtures – Part 2"
Z. Phys. Chem. 2013, 227 (2-3), 177–204.     (DOI 10.1524/zpch.2012.0327 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, 3D CDF.
12 H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner:
"Side Chain Fluorination and Anion Effect on the Structure of 1-Butyl-3-methylimidazolium Ionic Liquids"
J. Chem. Phys. 2013, 139 (8), 84502.     (DOI 10.1063/1.4818540 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF.
11 O. Hollóczki, D. S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A. Stark, B. Kirchner:
"Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?"
J. Phys. Chem. B 2013, 117 (19), 5898–5907.     (DOI 10.1021/jp4004399 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro.
10 M. Brüssel, M. Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner:
"On the Ideality of Binary Mixtures of Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14 (38), 13204.     (DOI 10.1039/c2cp41926b ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, 3D CDF, MSD, Power.
9 F. Malberg, A. S. Pensado, B. Kirchner:
"The Bulk and the Gas Phase of 1-Ethyl-3-methylimidazolium Ethylsulfate: Dispersion Interaction Makes the Difference"
Phys. Chem. Chem. Phys. 2012, 14 (35), 12079.     (DOI 10.1039/c2cp41878a ) ⭳ Bib
Uses TRAVIS for SDF, Power.
8 S. Grimme, W. Hujo, B. Kirchner:
"Performance of Dispersion-Corrected Density Functional Theory for the Interactions in Ionic Liquids"
Phys. Chem. Chem. Phys. 2012, 14 (14), 4875.     (DOI 10.1039/c2cp24096c ) ⭳ Bib
Uses TRAVIS.
7 M. Brehm, H. Weber, A. S. Pensado, A. Stark, B. Kirchner:
"Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-methylimidazolium Acetate–Water Mixtures—Part 1"
Phys. Chem. Chem. Phys. 2012, 14 (15), 5030.     (DOI 10.1039/c2cp23983c ) ⭳ Bib
Uses TRAVIS for RDF, CDF.
6 A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, B. Kirchner:
"Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate"
ChemPhysChem 2012, 13 (7), 1845–1853.     (DOI 10.1002/cphc.201100917 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr, MSD, Power.
5 M. Brehm, B. Kirchner:
"Travis ‒ A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories"
J. Cheminf. 2012, 4 (S1), F1.     (DOI 10.1186/1758-2946-4-S1-F1 ) ⭳ Bib
4 K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L. Delle Site:
"Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra"
J. Chem. Theory Comput. 2012, 8 (5), 1570–1579.     (DOI 10.1021/ct300152t ) ⭳ Bib
Uses TRAVIS for Power.
3 P. J. di Dio, M. Brehm, B. Kirchner:
"Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)"
J. Chem. Theory Comput. 2011, 7 (10), 3035–3039.     (DOI 10.1021/ct2003385 ) ⭳ Bib
Uses TRAVIS for RDF.
2 M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer, S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner:
"How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (51), 15280–15288.     (DOI 10.1021/jp206974h ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Aggr.
1 M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner:
"Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide"
J. Phys. Chem. B 2011, 115 (4), 693–702.     (DOI 10.1021/jp109612k ) ⭳ Bib
Uses TRAVIS for RDF, SDF, Aggr, RDyn.

— Author List —

Only showing results by author “Kirchner, B.”. Show all citations.

Go to Article List, go to Journal List.

131 different authors contributed to the 77 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
5(show)Alizadeh, V.
1(show)Aoun, B.
6(show)Balducci, A.
1(show)Batchu, N. K.
1(show)Berkessel, A.
1(show)Bertucci, C.
1(show)Binnemans, K.
1(show)Behm, R. J.
5(show)Blasius, J.
22(show)Brehm, M.
4(show)Brüssel, M.
1(show)Caminiti, R.
1(show)Campetella, M.
1(show)Champagne, B.
1(show)Chaumont, A.
1(show)Clark, R.
1(show)Cybik, R.
1(show)Czurlok, D.
1(show)Delle Site, L.
1(show)di Dio, P. J.
1(show)Dick, L.
1(show)Dohm, S.
8(show)Elfgen, R.
4(show)Esser, L.
1(show)Fligg, R.
1(show)Friedrich, J.
1(show)Frömbgen, T.
1(show)Gleede, B.
1(show)Gleim, J.
1(show)Goloviznina, K.
1(show)Gong, Z.
1(show)Gontrani, L.
2(show)Grimme, S.
1(show)Groh, M. F.
1(show)Hansen, A.
22(show)Hollóczki, O.
1(show)Hujo, W.
2(show)Hunt, P. A.
1(show)Husch, T.
1(show)Iacob, C.
2(show)Ingenmey, J.
7(show)Firaha, D. S.
1(show)Geller, D.
8(show)Gehrke, S.
1(show)Giernoth, R.
1(show)Kärger, J.
1(show)Kavalchuk, M.
1(show)Kearns, F. L.
2(show)Kelemen, Z.
77(show)Kirchner, B.
1(show)Kiefer, J.
3(show)Kohagen, M.
1(show)Könczöl, L.
1(show)Korotkevich, A.
2(show)Korth, M.
1(show)Kremer, F.
1(show)Leroux, F.
1(show)Lindner, J.
1(show)Lingscheid, Y.
1(show)Liu, S.
1(show)Liu, Y.
2(show)Lehmann, S. B. C.
1(show)Löbbicke, R.
1(show)Luzar, A.
3(show)Macchiagodena, M.
7(show)Macchieraldo, R.
1(show)MacFarlane, D. R.
11(show)Malberg, F.
1(show)Mariani, A.
1(show)Mars, J.
1(show)Mezger, M.
1(show)Mollenhauer, D.
1(show)Müller-Plathe, F.
1(show)Naumov, S.
1(show)Niemöller, H.
1(show)Noack, K.
2(show)Nyulászi, L.
4(show)Pádua, A. A. H.
1(show)Pasinszki, T.
1(show)Penna, T. C.
9(show)Pensado, A. S.
3(show)Perlt, E.
1(show)Persson, K. A.
1(show)Philippi, F.
1(show)Ramos, T. N.
1(show)Ramzan, M.
8(show)Ray, P.
2(show)Reckien, W.
1(show)Ribeiro, M. C. C.
1(show)Ruck, M.
1(show)Russina, M.
2(show)Russina, O.
1(show)Salanne, M.
1(show)Sánchez, P. B.
1(show)Sangoro, J.
1(show)Scarbath-Evers, L. K.
1(show)Schnaidt, J.
2(show)Schöppke, M.
1(show)Schröder, C.
1(show)Schütter, C.
1(show)Seitsonen, A. P.
1(show)Sieland, M.
2(show)Smarsly, B. M.
7(show)Stark, A.
3(show)Stettner, T.
1(show)Suarez, E.
1(show)Szabadi, A.
1(show)Szieberth, D.
1(show)Taherivardanjani, S.
1(show)Taubert, A.
1(show)Tedesco, D.
2(show)Thar, J.
11(show)Thomas, M.
2(show)Triolo, A.
1(show)Valiullin, R.
1(show)Voepel, P.
1(show)Vogl, T.
2(show)Vöhringer, P.
2(show)von Domaros, M.
2(show)Waldvogel, S. R.
9(show)Weber, H.
1(show)Weber, I.
2(show)Welton, T.
1(show)Wendler, K.
1(show)Wild, M.
1(show)Wiebe, A.
1(show)Woodcock, H. L.
1(show)Zaby, P.
4(show)Zahn, S.
1(show)Zanasi, R.
1(show)Zhao, W.

— Journal List —

Only showing results by author “Kirchner, B.”. Show all citations.

Go to Article List, go to Author List.

The 77 articles shown above were published in 34 different journals.

CitationsJournal Name
15(show)Phys. Chem. Chem. Phys.
7(show)J. Chem. Phys.
7(show)J. Phys. Chem. B
6(show)ChemPhysChem
4(show)ChemSusChem
4(show)J. Mol. Liq.
2(show)Adv. Theory Simul.
2(show)Chem. Eur. J
2(show)J. Chem. Eng. Data
2(show)J. Chem. Theory Comput.
2(show)J. Phys. Chem. C
2(show)J. Phys. Chem. Lett.
1(show)ACS Catal.
1(show)ACS Omega
1(show)Acc. Chem. Res.
1(show)Beilstein J. Nanotechnol.
1(show)ChemElectroChem
1(show)Energy Storage Mater.
1(show)Faraday Discuss.
1(show)Fluid Phase Equilib.
1(show)J. Chem. Inf. Model.
1(show)J. Cheminf.
1(show)J. Non-Cryst. Solids
1(show)J. Org. Chem.
1(show)J. Phys.: Condens. Matter
1(show)J. Phys. Chem. A
1(show)J. Solution Chem.
1(show)Mol. Phys.
1(show)Molecules
1(show)Struct. Chem.
1(show)Top. Curr. Chem.
1(show)Vib. Spectrosc.
1(show)Z. Anorg. Allg. Chem.
1(show)Z. Phys. Chem.