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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 work with “Power Spectra / Vibrational Density of States” from TRAVIS. 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)


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

67 S. Ferrero, S. Pantaleone, C. Ceccarelli, P. Ugliengo, M. Sodupe, A. Rimola:
"Where Does the Energy Go during the Interstellar NH3 Formation on Water Ice? A Computational Study"
Astrophys. J. 2023, 944 (2), 142.     (DOI 10.3847/1538-4357/acae8e ) ⭳ Bib
Uses TRAVIS for
Power
.
66 E. S. Frank, H. Fan, V. H. Grassian, D. J. Tobias:
"Adsorption of 6-MHO on Two Indoor Relevant Surface Materials: SiO2 and TiO2"
Phys. Chem. Chem. Phys. 2023, 25 (5), 3930–3941.     (DOI 10.1039/D2CP04876K ) ⭳ Bib
Uses TRAVIS for
Power
.
65 A. Khot, R. K. Lindsey, J. P. Lewicki, A. Maiti, N. Goldman, M. P. Kroonblawd:
"United Atom and Coarse Grained Models for Crosslinked Polydimethylsiloxane with Applications to the Rheology of Silicone Fluids"
Phys. Chem. Chem. Phys. 2023, 25 (13), 9669–9684.     (DOI 10.1039/D2CP04920A ) ⭳ Bib
Uses TRAVIS for RDF,
Power
.
64 K. C. Dümbgen, R. Pascazio, B. van Beek, Z. Hens, I. Infante:
"Classical Force Field Parameters for InP and InAs Quantum Dots with Various Surface Passivations"
J. Phys. Chem. A 2023, 127 (15), 3427–3436.     (DOI 10.1021/acs.jpca.2c08428 ) ⭳ Bib
Uses TRAVIS for
Power
.
63 H. Fan, E. S. Frank, D. J. Tobias, V. H. Grassian:
"Interactions of Limonene and Carvone on Titanium Dioxide Surfaces"
Phys. Chem. Chem. Phys. 2022, 24 (38), 23870–23883.     (DOI 10.1039/D2CP03021G ) ⭳ Bib
Uses TRAVIS for
Power
.
62 G. Cametti, D. P. Roos, D. Prieur, A. C. Scheinost, S. V. Churakov:
"Pbx(OH)y Cluster Formation and Anomalous Thermal Behaviour in STI Framework-Type Zeolites"
Sci. Rep. 2022, 12, 15934.     (DOI 10.1038/s41598-022-20317-1 ) ⭳ Bib
Uses TRAVIS for
Power
.
61 J. Wöhl, W. A. Kopp, I. Yevlakhovych, L. Bahr, H.-J. Koß, K. Leonhard:
"Completely Computational Model Setup for Spectroscopic Techniques: The ab initio Molecular Dynamics Indirect Hard Modeling Approach"
J. Phys. Chem. A 2022, 126 (18), 2845–2853.     (DOI 10.1021/acs.jpca.2c01061 ) ⭳ Bib
Uses TRAVIS for
Power
, Spec.
60 R. Pascazio, F. Zaccaria, B. van Beek, I. Infante:
"Classical Force-Field Parameters for CsPbBr3 Perovskite Nanocrystals"
J. Phys. Chem. C 2022, 126 (23), 9898–9908.     (DOI 10.1021/acs.jpcc.2c00600 ) ⭳ Bib
Uses TRAVIS for
Power
.
59 S. Mukherjee, M. Barbatti:
"A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories"
J. Chem. Theory Comput. 2022, 18 (7), 4109–4116.     (DOI 10.1021/acs.jctc.2c00216 ) ⭳ Bib
Uses TRAVIS for
Power
.
58 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
.
57 H. Fan, E. S. Frank, P. S. J. Lakey, M. Shiraiwa, D. J. Tobias, V. H. Grassian:
"Heterogeneous Interactions between Carvone and Hydroxylated SiO2"
J. Phys. Chem. C 2022, 126 (14), 6267–6279.     (DOI 10.1021/acs.jpcc.2c00815 ) ⭳ Bib
Uses TRAVIS for
Power
.
56 M. Pauletti, V. V. Rybkin, M. Iannuzzi:
"Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy"
J. Chem. Theory Comput. 2021, 17 (10), 6423–6431.     (DOI 10.1021/acs.jctc.1c00592 ) ⭳ Bib
Uses TRAVIS for
Power
.
55 D. Ghosh, S. A. Ivanov, S. Tretiak:
"Structural Dynamics and Electronic Properties of Semiconductor Quantum Dots: Computational Insights"
Chem. Mater. 2021, 33 (19), 7848–7857.     (DOI 10.1021/acs.chemmater.1c02514 ) ⭳ Bib
Uses TRAVIS for
Power
.
54 P. D. Mitev, W. J. Briels, K. Hermansson:
"Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2"
J. Phys. Chem. B 2021, 125 (51), 13886–13895.     (DOI 10.1021/acs.jpcb.1c06123 ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Power
.
53 L. Huang, E. S. Frank, S. Riahi, D. J. Tobias, V. H. Grassian:
"Adsorption of Constitutional Isomers of Cyclic Monoterpenes on Hydroxylated Silica Surfaces"
J. Chem. Phys. 2021, 154 (12), 124703.     (DOI 10.1063/5.0042467 ) ⭳ Bib
Uses TRAVIS for
Power
, Spec.
52 I. Hassan, F. Ferraro, P. Imhof:
"Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide"
Molecules 2021, 26 (8), 2148.     (DOI 10.3390/molecules26082148 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF,
Power
, Spec.
51 R. Berthin, A. Serva, K. G. Reeves, E. Heid, C. Schröder, M. Salanne:
"Solvation of Anthraquinone and Tempo Redox-Active Species in Acetonitrile Using a Polarizable Force Field"
J. Chem. Phys. 2021, 155 (7), 74504.     (DOI 10.1063/5.0061891 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, SFac,
Power
.
50 K. Drużbicki, R. Lavén, J. Armstrong, L. Malavasi, F. Fernandez-Alonso, M. Karlsson:
"Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites"
J. Phys. Chem. Lett. 2021, 12 (14), 3503–3508.     (DOI 10.1021/acs.jpclett.1c00616 ) ⭳ Bib
Uses TRAVIS for
Power
.
49 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
.
48 R. Contreras, L. Lodeiro, N. Rozas-Castro, R. Ormazábal-Toledo:
"On the Role of Water in the Hydrogen Bond Network in DESs: An ab initio Molecular Dynamics and Quantum Mechanical Study on the Urea–Betaine System"
Phys. Chem. Chem. Phys. 2021, 23 (3), 1994–2004.     (DOI 10.1039/D0CP06078J ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Power
, Spec.
47 V. Morad, S. Yakunin, B. M. Benin, Y. Shynkarenko, M. J. Grotevent, I. Shorubalko, S. C. Boehme, M. V. Kovalenko:
"Hybrid 0D Antimony Halides as Air-Stable Luminophores for High-Spatial-Resolution Remote Thermography"
Adv. Mater. 2021, 33 (9), 2007355.     (DOI 10.1002/adma.202007355 ) ⭳ Bib
Uses TRAVIS for
Power
.
46 A. Stanojević, B. Milovanović, I. M. Stanković, M. Etinski, M. Petković:
"The Significance of the Metal Cation in Guanine-Quartet - Metalloporphyrin Complexes"
Phys. Chem. Chem. Phys. 2021, 23, 574–584.     (DOI 10.1039/D0CP05798C ) ⭳ Bib
Uses TRAVIS for
Power
.
45 J. R. Robalo, D. M. de Oliveira, P. Imhof, D. Ben-Amotz, A. V. Verde:
"Quantifying How Step-Wise Fluorination Tunes Local Solute Hydrophobicity, Hydration Shell Thermodynamics and the Quantum Mechanical Contributions of Solute–Water Interactions"
Phys. Chem. Chem. Phys. 2020, 22 (40), 22997–23008.     (DOI 10.1039/D0CP04205F ) ⭳ Bib
Uses TRAVIS for
Power
.
44 M. Weiß, M. Brehm:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861.     (DOI 10.3390/molecules25245861 ) ⭳ Bib
Uses TRAVIS for RDF,
Power
.
43 E. S. Frank, H. Fan, M. Shrestha, S. Riahi, D. J. Tobias, V. H. Grassian:
"Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of Π-Hydrogen Bonding for Surfaces in Humid Environments"
J. Phys. Chem. A 2020, 124 (50), 10592–10599.     (DOI 10.1021/acs.jpca.0c08600 ) ⭳ Bib
Uses TRAVIS for
Power
.
42 I. D. Zakiryanova, D. O. Zakiryanov:
"Ab initio Molecular Dynamics Simulations and Raman Spectra of the YbCl3 - KCl and Yb2O3 - YbCl3 - KCl Ionic Melts"
J. Mol. Liq. 2020, 318, 114054.     (DOI 10.1016/j.molliq.2020.114054 ) ⭳ Bib
Uses TRAVIS for
Power
.
41 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.
40 B. C. Wood, T. W. Heo, S. Kang, L. F. Wan, S. Li:
"Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage"
Ind. Eng. Chem. Res. 2020, 59 (13), 5786–5796.     (DOI 10.1021/acs.iecr.9b06617 ) ⭳ Bib
Uses TRAVIS for
Power
.
39 D. O. Zakiryanov, I. D. Zakiryanova, N. K. Tkachev:
"Study of Local Structure and Ion Dynamics in GdCl3 - Gd2O3 and KCl - GdCl3 - Gd2O3 Melts: In situ Raman Spectroscopy and ab initio Molecular Dynamics"
J. Mol. Liq. 2020, 301, 112396.     (DOI 10.1016/j.molliq.2019.112396 ) ⭳ Bib
Uses TRAVIS for RDF,
Power
.
38 D. O. Zakiryanov, N. K. Tkachev:
"Local Structure and Vibrational Properties of Molten Lead Halides PbX2 (X = Cl, Br, I) from ab initio Molecular Dynamics"
Comput. Theor. Chem. 2019, 1156, 20–24.     (DOI 10.1016/j.comptc.2019.03.029 ) ⭳ Bib
Uses TRAVIS for
Power
.
37 M. E. Bychkov, Y. V. Petrushevich, A. N. Starostin:
"Analysis of Methods of Investigation of the Vibration–Rotation Spectrum of Monomers and Dimers of Sulphur Hexafluoride Isotopes"
J. Exp. Theor. Phys. 2019, 129 (2), 210–216.     (DOI 10.1134/S1063776119070057 ) ⭳ Bib
Uses TRAVIS for
Power
.
36 P. Kraus, H. T. Alznauer, I. Frank:
"Modelling Vibrational Dissociation of [H2–HCO]+"
ChemistrySelect 2019, 4 (33), 9794–9801.     (DOI 10.1002/slct.201902216 ) ⭳ Bib
Uses TRAVIS for
Power
.
35 K. Łuczyńska, K. Drużbicki, T. Runka, N. Pałka, J. Węsicki:
"Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy Versus Plane-Wave DFT Modeling"
J. Infrared Millim. Terahertz Waves 2019, 41, 1301–1336.     (DOI 10.1007/s10762-019-00634-9 ) ⭳ Bib
Uses TRAVIS for
Power
, Spec.
34 T. Bauer, S. Maisel, D. Blaumeiser, J. Vecchietti, N. Taccardi, P. Wasserscheid, A. Bonivardi, A. Görling, J. Libuda:
"Operando Drifts and DFT Study of Propane Dehydrogenation Over Solid- and Liquid-Supported GaxPty Catalysts"
ACS Catal. 2019, 9 (4), 2842–2853.     (DOI 10.1021/acscatal.8b04578 ) ⭳ Bib
Uses TRAVIS for
Power
.
33 M. C. Kirkegaard, J. L. Niedziela, A. Miskowiec, A. E. Shields, B. B. Anderson:
"Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product"
Inorg. Chem. 2019, 58 (11), 7310–7323.     (DOI 10.1021/acs.inorgchem.9b00460 ) ⭳ Bib
Uses TRAVIS for RDF,
Power
.
32 F. R. Negreiros, T. Obermüller, M. Blatnik, M. Mohammadi, A. Fortunelli, F. P. Netzer, S. Surnev:
"Ultrathin WO3 Bilayer on Ag(100): A Model for the Structure of 2D WO3 Nanosheets"
J. Phys. Chem. C 2019, 123 (45), 27584–27593.     (DOI 10.1021/acs.jpcc.9b07990 ) ⭳ Bib
Uses TRAVIS for
Power
.
31 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: Aqueous [Fe(bpy)3]Cl2, a Case Study"
Phys. Chem. Chem. Phys. 2018, 20 (9), 6236–6253.     (DOI 10.1039/C7CP07862E ) ⭳ Bib
Uses TRAVIS for RDF, NI,
Power
, Spec, NC.
30 M. T. Ruggiero, W. Zhang, A. D. Bond, D. M. Mittleman, J. A. Zeitler:
"Uncovering the Connection between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids"
Phys. Rev. Lett. 2018, 120 (19), 196002.     (DOI 10.1103/PhysRevLett.120.196002 ) ⭳ Bib
Uses TRAVIS for
Power
.
29 P. Kraus, I. Frank:
"Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh Surfaces"
Chem. Eur. J 2018, 24 (28), 7188–7199.     (DOI 10.1002/chem.201705867 ) ⭳ Bib
Uses TRAVIS for
Power
.
28 M. Brehm, D. Sebastiani:
"Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-methylimidazolium Acetate"
J. Chem. Phys. 2018, 148 (19), 193802.     (DOI 10.1063/1.5010342 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Aggr, Voro,
Power
, NC.
27 E. C. R. Green, E. Artacho, J. A. D. Connolly:
"Bulk Properties and Near-Critical Behaviour of SiO2 Fluid"
Earth Planet. Sci. Lett. 2018, 491, 11–20.     (DOI 10.1016/j.epsl.2018.03.015 ) ⭳ Bib
Uses TRAVIS for
Power
.
26 P. Rejmak, J. Datka, E. Broclawik:
"Fine Speciation of Active Sites in Zeolites by a CO Probe: Dynamics and IR Frequencies"
Int. J. Quantum Chem. 2018, 118 (16), e25625.     (DOI 10.1002/qua.25625 ) ⭳ Bib
Uses TRAVIS for
Power
.
25 B. Milovanović, M. Kojić, M. Petković, M. Etinski:
"New Insight into Uracil Stacking in Water from ab initio Molecular Dynamics"
J. Chem. Theory Comput. 2018, 14 (5), 2621–2632.     (DOI 10.1021/acs.jctc.8b00139 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF,
Power
, Spec.
24 M. Etinski, B. Ensing:
"Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations"
J. Phys. Chem. A 2018, 122 (28), 5945–5954.     (DOI 10.1021/acs.jpca.8b01930 ) ⭳ Bib
Uses TRAVIS for
Power
, Spec.
23 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
.
22 S. A. Pylaeva, H. Elgabarty, D. Sebastiani, P. M. Tolstoy:
"Symmetry and Dynamics of FHF− Anion in Vacuum, in CD2Cl2 and in CCl4. Ab initio MD Study of Fluctuating Solvent–Solute Hydrogen and Halogen Bonds"
Phys. Chem. Chem. Phys. 2017, 19 (38), 26107–26120.     (DOI 10.1039/C7CP04493C ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Power
, NC.
21 V. K. Yadav, M. L. Klein:
"Probing the Dynamics of N-Methylacetamide in Methanol via ab initio Molecular Dynamics"
Phys. Chem. Chem. Phys. 2017, 19 (20), 12868–12875.     (DOI 10.1039/C7CP00690J ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF,
Power
, Spec.
20 B. Koeppe, S. A. Pylaeva, C. Allolio, D. Sebastiani, E. T. J. Nibbering, G. S. Denisov, H.-H. Limbach, P. M. Tolstoy:
"Polar Solvent Fluctuations Drive Proton Transfer in Hydrogen Bonded Complexes of Carboxylic Acid with Pyridines: NMR, IR and ab initio MD Study"
Phys. Chem. Chem. Phys. 2017, 19 (2), 1010–1028.     (DOI 10.1039/C6CP06677A ) ⭳ Bib
Uses TRAVIS for
Power
, NC.
19 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.
18 V. K. Yadav:
"Formaldehyde-Mediated Spectroscopic Properties of Heavy Water from First Principles Simulation"
Comput. Theor. Chem. 2017, 1122, 9–15.     (DOI 10.1016/j.comptc.2017.10.009 ) ⭳ Bib
Uses TRAVIS for CDF, Aggr,
Power
.
17 M. Gług, M. Z. Brela, M. Boczar, A. M. Turek, Ł. Boda, M. J. Wójcik, T. Nakajima, Y. Ozaki:
"Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid"
J. Phys. Chem. B 2017, 121 (3), 479–489.     (DOI 10.1021/acs.jpcb.6b10617 ) ⭳ Bib
Uses TRAVIS for
Power
, NC.
16 S. Borah, P. P. Kumar:
"Ab initio Molecular Dynamics Study of Se(IV) Species in Aqueous Environment"
Phys. Chem. Chem. Phys. 2016, 18 (38), 26755–26763.     (DOI 10.1039/C6CP04725D ) ⭳ Bib
Uses TRAVIS for SDF,
Power
.
15 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of Crystalline Sulfuric Acid Mono- and Tetra-Hydrates"
Comput. Theor. Chem. 2016, 1089, 54–58.     (DOI 10.1016/j.comptc.2016.05.009 ) ⭳ Bib
Uses TRAVIS for RDF,
Power
, Spec.
14 D. Scuderi, E. Bodo, B. Chiavarino, S. Fornarini, M. E. Crestoni:
"Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations"
Chem. Eur. J 2016, 22 (48), 17239–17250.     (DOI 10.1002/chem.201603298 ) ⭳ Bib
Uses TRAVIS for RDF,
Power
.
13 M. T. Ruggiero, J. A. Zeitler:
"Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab initio Simulations"
J. Phys. Chem. B 2016, 120 (45), 11733–11739.     (DOI 10.1021/acs.jpcb.6b10248 ) ⭳ Bib
Uses TRAVIS for
Power
, Spec.
12 R. Lotfi, A. S. M. Jonayat, A. C. T. van Duin, M. M. Biswas, R. Hempstead:
"A Reactive Force Field Study on the Interaction of Lubricant with Diamond-Like Carbon Structures"
J. Phys. Chem. C 2016, 120 (48), 27443–27451.     (DOI 10.1021/acs.jpcc.6b09729 ) ⭳ Bib
Uses TRAVIS for
Power
.
11 S. Luber:
"Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics"
J. Phys. Chem. Lett. 2016, 7 (24), 5183–5187.     (DOI 10.1021/acs.jpclett.6b02530 ) ⭳ Bib
Uses TRAVIS for
Power
, Spec.
10 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
.
9 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
.
8 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
.
7 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.
6 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
.
5 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.
4 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
.
3 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
.
2 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
.
1 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
.

— Author List —

Only showing work with “Power Spectra / Vibrational Density of States” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

216 different authors contributed to the 67 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
1(show)Allolio, C.
1(show)Alznauer, H. T.
1(show)Anderson, B. B.
1(show)Armstrong, J.
1(show)Artacho, E.
1(show)Bahr, L.
1(show)Barbatti, M.
1(show)Bauer, T.
1(show)Ben-Amotz, D.
1(show)Benin, B. M.
1(show)Berthin, R.
1(show)Biswas, M. M.
1(show)Blatnik, M.
1(show)Blaumeiser, D.
1(show)Boczar, M.
1(show)Boda, Ł.
1(show)Bodo, E.
1(show)Boehme, S. C.
1(show)Bond, A. D.
1(show)Bonivardi, A.
1(show)Borah, S.
1(show)Brela, M. Z.
9(show)Brehm, M.
1(show)Briels, W. J.
1(show)Broclawik, E.
2(show)Brüssel, M.
1(show)Bychkov, M. E.
1(show)Cametti, G.
1(show)Ceccarelli, C.
1(show)Churakov, S. V.
1(show)Chiavarino, B.
1(show)Connolly, J. A. D.
1(show)Contreras, R.
1(show)Crestoni, M. E.
1(show)Czurlok, D.
1(show)Datka, J.
1(show)de Oliveira, D. M.
1(show)Delle Site, L.
1(show)Denisov, G. S.
2(show)Drużbicki, K.
1(show)Dümbgen, K. C.
1(show)Elgabarty, H.
2(show)Elfgen, R.
1(show)Ensing, B.
2(show)Esser, L.
3(show)Etinski, M.
4(show)Fan, H.
1(show)Fligg, R.
1(show)Fornarini, S.
1(show)Fortunelli, A.
5(show)Frank, E. S.
2(show)Frank, I.
1(show)Gleim, J.
1(show)Gług, M.
1(show)Goldman, N.
1(show)Goloviznina, K.
1(show)Gong, Z.
1(show)Görling, A.
5(show)Grassian, V. H.
1(show)Green, E. C. R.
1(show)Grotevent, M. J.
1(show)Hassan, I.
2(show)Hollóczki, O.
1(show)Huang, L.
1(show)Hunt, P. A.
1(show)Iannuzzi, M.
2(show)Imhof, P.
2(show)Infante, I.
1(show)Ivanov, S. A.
1(show)Fernandez-Alonso, F.
1(show)Ferraro, F.
1(show)Ferrero, S.
1(show)Firaha, D. S.
1(show)Ghosh, D.
1(show)Hempstead, R.
1(show)Hens, Z.
1(show)Heo, T. W.
1(show)Hermansson, K.
2(show)Gehrke, S.
1(show)Heid, E.
1(show)Jonayat, A. S. M.
1(show)Kang, S.
1(show)Karlsson, M.
1(show)Kavalchuk, M.
1(show)Kelemen, Z.
1(show)Khot, A.
15(show)Kirchner, B.
1(show)Kirkegaard, M. C.
1(show)Kiefer, J.
1(show)Klein, M. L.
1(show)Koeppe, B.
1(show)Kojić, M.
1(show)Kopp, W. A.
1(show)Koß, H.-J.
1(show)Kovalenko, M. V.
2(show)Kraus, P.
1(show)Kroonblawd, M. P.
1(show)Kumar, P. P.
1(show)Lakey, P. S. J.
1(show)Lavén, R.
1(show)Lawson Daku, L. M.
1(show)Leonhard, K.
1(show)Lewicki, J. P.
1(show)Li, S.
1(show)Libuda, J.
1(show)Limbach, H.-H.
1(show)Lindner, J.
1(show)Lindsey, R. K.
1(show)Lodeiro, L.
1(show)Lotfi, R.
1(show)Luber, S.
1(show)Łuczyńska, K.
2(show)Macchieraldo, R.
1(show)Maisel, S.
1(show)Maiti, A.
1(show)Malavasi, L.
4(show)Malberg, F.
2(show)Milovanović, B.
1(show)Miskowiec, A.
1(show)Mitev, P. D.
1(show)Mittleman, D. M.
1(show)Mohammadi, M.
1(show)Morad, V.
1(show)Mukherjee, S.
1(show)Nakajima, T.
1(show)Netzer, F. P.
1(show)Nibbering, E. T. J.
1(show)Negreiros, F. R.
1(show)Niedziela, J. L.
1(show)Noack, K.
1(show)Nyulászi, L.
1(show)Obermüller, T.
1(show)Ohira, A.
1(show)Ormazábal-Toledo, R.
1(show)Ozaki, Y.
1(show)Pádua, A. A. H.
1(show)Pałka, N.
1(show)Pantaleone, S.
2(show)Pascazio, R.
1(show)Pasinszki, T.
1(show)Pauletti, M.
1(show)Penna, T. C.
4(show)Pensado, A. S.
1(show)Perlt, E.
2(show)Petković, M.
1(show)Petrushevich, Y. V.
1(show)Philippi, F.
1(show)Prieur, D.
2(show)Pylaeva, S. A.
1(show)Ramzan, M.
1(show)Rejmak, P.
2(show)Riahi, S.
1(show)Ribeiro, M. C. C.
1(show)Rimola, A.
1(show)Reeves, K. G.
1(show)Robalo, J. R.
1(show)Roos, D. P.
1(show)Rozas-Castro, N.
2(show)Ruggiero, M. T.
1(show)Runka, T.
1(show)Rybkin, V. V.
1(show)Salanne, M.
1(show)Schröder, C.
1(show)Scheinost, A. C.
1(show)Scuderi, D.
3(show)Sebastiani, D.
1(show)Serva, A.
1(show)Shorubalko, I.
1(show)Shrestha, M.
1(show)Shynkarenko, Y.
1(show)Seitsonen, A. P.
1(show)Shiraiwa, M.
1(show)Sieland, M.
1(show)Shields, A. E.
2(show)Smarsly, B. M.
1(show)Sodupe, M.
1(show)Stanković, I. M.
1(show)Stanojević, A.
1(show)Stark, A.
1(show)Starostin, A. N.
1(show)Surnev, S.
1(show)Taccardi, N.
1(show)Thar, J.
4(show)Thomas, M.
2(show)Tkachev, N. K.
5(show)Tobias, D. J.
2(show)Tolstoy, P. M.
1(show)Tretiak, S.
1(show)Turek, A. M.
1(show)Ugliengo, P.
2(show)van Beek, B.
1(show)van Duin, A. C. T.
1(show)Vecchietti, J.
1(show)Verde, A. V.
1(show)Voepel, P.
2(show)Vöhringer, P.
1(show)von Domaros, M.
1(show)Wan, L. F.
1(show)Wasserscheid, P.
1(show)Weber, H.
1(show)Wendler, K.
1(show)Węsicki, J.
1(show)Weiß, M.
1(show)Wöhl, J.
1(show)Wójcik, M. J.
1(show)Wood, B. C.
2(show)Yadav, V. K.
1(show)Yakunin, S.
1(show)Yamaguchi, M.
1(show)Yevlakhovych, I.
1(show)Zaccaria, F.
1(show)Zahn, S.
3(show)Zakiryanov, D. O.
2(show)Zakiryanova, I. D.
1(show)Zhang, W.
2(show)Zeitler, J. A.

— Journal List —

Only showing work with “Power Spectra / Vibrational Density of States” from TRAVIS. Show all citations.

Go to Article List, go to Author List.

The 67 articles shown above were published in 28 different journals.

CitationsJournal Name
18(show)Phys. Chem. Chem. Phys.
5(show)J. Chem. Phys.
4(show)J. Chem. Theory Comput.
4(show)J. Phys. Chem. A
4(show)J. Phys. Chem. C
3(show)Comput. Theor. Chem.
3(show)J. Phys. Chem. B
3(show)Molecules
2(show)Chem. Eur. J
2(show)J. Mol. Liq.
2(show)J. Phys. Chem. Lett.
1(show)ACS Catal.
1(show)ACS Omega
1(show)Adv. Mater.
1(show)Astrophys. J.
1(show)Chem. Mater.
1(show)ChemPhysChem
1(show)ChemistrySelect
1(show)Earth Planet. Sci. Lett.
1(show)Ind. Eng. Chem. Res.
1(show)Inorg. Chem.
1(show)Int. J. Quantum Chem.
1(show)J. Exp. Theor. Phys.
1(show) J. Infrared Millim. Terahertz Waves
1(show)J. Solution Chem.
1(show)Phys. Rev. Lett.
1(show)Sci. Rep.
1(show)Vib. Spectrosc.