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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 “Aggregate Lifetimes (H Bonds, ...), Reactive Flux” 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)


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

86 M. Torkzadeh, M. Moosavi:
"CO2 Capture Using Dicationic Ionic Liquids (DILs): Molecular Dynamics and DFT-IR Studies on the Role of Cations"
J. Chem. Phys. 2023, 158 (2), 24503.     (DOI 10.1063/5.0131507 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
Aggr
, MSD, RDyn, Domain.
85 D. Maji, N. C. Maity, R. Biswas:
"Structure and Dynamics of a Glucose-Based Cryoprotectant Mixture: A Computer Simulation Study"
Theor. Chem. Acc. 2023, 142, 43.     (DOI 10.1007/s00214-023-02986-x ) ⭳ Bib
Uses TRAVIS for RDF,
Aggr
, RDyn.
84 M. Moosavi, M. Torkzadeh, A. Nikpour:
"Physisorption of Biodegradable Choline-Based Ionic Liquids (CBILs) and their Aqueous Solutions on 2D Titanium Carbide (MXene) Nanosheets As Promising Media in Energy Storage Systems"
J. Mol. Liq. 2023, 382, 121768.     (DOI 10.1016/j.molliq.2023.121768 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, DProf,
Aggr
, RDyn.
83 K. Shimizu, M. Watanabe, J. N. C. Lopes, A. A. de Freitas:
"The Heterogeneous Nature of the Lithium-Ion Diffusion in Highly Concentrated Sulfolane-Based Liquid Electrolytes"
J. Mol. Liq. 2023, 382, 121983.     (DOI 10.1016/j.molliq.2023.121983 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SFac,
Aggr
, MSD, CMat.
82 A. Biswas, B. S. Mallik:
"Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes"
J. Phys. Chem. B 2023, 127 (1), 236–248.     (DOI 10.1021/acs.jpcb.2c04391 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
.
81 A. A. Timralieva, I. V. Moskalenko, P. V. Nesterov, V. V. Shilovskikh, A. S. Novikov, E. A. Konstantinova, A. I. Kokorin, E. V. Skorb:
"Melamine Barbiturate as a Light-Induced Nanostructured Supramolecular Material for a Bioinspired Oxygen and Organic Radical Trap and Stabilization"
ACS Omega 2023, 8 (9), 8276–8284.     (DOI 10.1021/acsomega.2c06510 ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Aggr
.
80 Dhananjay, B. S. Mallik:
"Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide"
J. Phys. Chem. B 2023, 127 (13), 2991–3000.     (DOI 10.1021/acs.jpcb.2c07829 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF,
Aggr
, MSD.
79 F. Khorrami, M. H. Kowsari:
"Tracing the Origin of Heterogeneities in the Local Structure and Very Sluggish Dynamics of [Cho][Gly] Ionic Liquid Confined between Rutile and Graphite Slit Nanopores: A MD Study"
J. Chem. Phys. 2022, 156 (21), 214701.     (DOI 10.1063/5.0092381 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, DProf,
Aggr
, MSD, RDyn, Spec.
78 Q. Luo, B. Yoon, H. Gao, J. Lv, G. S. Hwang, M. Xiao, Z. Liang:
"Combined Experimental and Computational Study on the Promising Monoethanolamine + 2-(Ethylamino)ethano + Sulfolane Biphasic Aqueous Solution for CO2 Absorption"
Chem. Eng. J. 2022, 446, 136674.     (DOI 10.1016/j.cej.2022.136674 ) ⭳ Bib
Uses TRAVIS for RDF,
Aggr
.
77 D. K. Panda, B. L. Bhargava:
"Effect of Hydration on Intermolecular Interactions in Tetrabutylammonium Chloride Based Deep Eutectic Solvents"
J. Mol. Liq. 2022, 363, 119959.     (DOI 10.1016/j.molliq.2022.119959 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, SFac,
Aggr
, MSD.
76 Z. O. Memar, M. Moosavi:
"A Combined QTAIM, DFT and Molecular Dynamics Study on the Nanoscale Dynamical and Structural Organization of Imidazolium-Based Dicationic Ionic Liquids"
J. Mol. Liq. 2022, 365, 120186.     (DOI 10.1016/j.molliq.2022.120186 ) ⭳ Bib
Uses TRAVIS for SDF, CDF,
Aggr
, MSD, Domain.
75 H. Montes-Campos, T. Méndez-Morales, L. M. Varela, M. A. Ortuño:
"Role of Anions in 5-Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations"
Adv. Theor. Simul. 2022, 5 (12), 2200522.     (DOI 10.1002/adts.202200522 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
.
74 L. Sakhtemanian, M. H. Ghatee:
"Simulation Investigation of Bulk and Surface Properties of Liquid Benzonitrile: Ring Stacking-Assessment and Deconvolution"
ACS Omega 2022, 7 (29), 25693–25704.     (DOI 10.1021/acsomega.2c00953 ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Aggr
, MSD.
73 D. Penley, X. Wang, Y.-Y. Lee, M. N. Garaga, R. Ghahremani, S. Greenbaum, E. J. Maginn, B. Gurkan:
"Lithium Solvation and Mobility in Ionic Liquid Electrolytes with Asymmetric Sulfonyl-Cyano Anion"
J. Chem. Eng. Data 2022, 67 (8), 1810–1823.     (DOI 10.1021/acs.jced.2c00294 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, DProf,
Aggr
, MSD.
72 A. Biswas, B. S. Mallik:
"Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations"
J. Phys. Chem. A 2022, 126 (31), 5134–5147.     (DOI 10.1021/acs.jpca.2c03387 ) ⭳ Bib
Uses TRAVIS for SDF, CDF,
Aggr
, MSD.
71 M. Mohan, K. L. Sale, R. S. Kalb, B. A. Simmons, J. M. Gladden, S. Singh:
"Multiscale Molecular Simulation Strategies for Understanding the Delignification Mechanism of Biomass in Cyrene"
ACS Sustainable Chem. Eng. 2022, 10 (33), 11016–11029.     (DOI 10.1021/acssuschemeng.2c03373 ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Aggr
.
70 A. Biswas, B. S. Mallik:
"Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and -Pair Dynamics"
J. Phys. Chem. B 2022, 126 (43), 8838–8850.     (DOI 10.1021/acs.jpcb.2c04901 ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Aggr
, MSD.
69 W. Liu, B. Liu, Z. Pan, Y. Qu, K. Diao, Q. Sun, G. Lv, P. Zhao, D. Chen, W. Fang:
"Electric Resonance-Based Depressurization and Augmented Injection in Low-Permeability Reservoirs"
Energy Fuels 2022, 36 (23), 14220–14229.     (DOI 10.1021/acs.energyfuels.2c03232 ) ⭳ Bib
Uses TRAVIS for RDF, SDF, DProf,
Aggr
, MSD.
68 S. S. Moosavi, A. R. Zolghadr:
"Structural Transitions of Anionic, Cationic, and Nonionic Surfactant Solutions Confined between Amorphous SiO2 Slabs: Molecular Dynamics Simulations"
Ind. Eng. Chem. Res. 2022, 61 (50), 18390–18399.     (DOI 10.1021/acs.iecr.2c03151 ) ⭳ Bib
Uses TRAVIS for RDF,
Aggr
, MSD.
67 K. G. Chattaraj, S. Paul:
"Appraising the Potency of Small Molecule Inhibitors and Their Graphene Surface-Mediated Organizational Attributes on Uric Acid–Melamine Clusters"
Phys. Chem. Chem. Phys. 2022, 24 (2), 1029–1047.     (DOI 10.1039/D1CP03695E ) ⭳ Bib
Uses TRAVIS for
Aggr
.
66 K. Bernardino, M. C. C. Ribeiro:
"Role of Density and Electrostatic Interactions in the Viscosity and Non-Newtonian Behavior of Ionic Liquids – a Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2022, 24 (11), 6866–6879.     (DOI 10.1039/D1CP05692A ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Aggr
.
65 S. Spittle, D. Poe, B. Doherty, C. Kolodziej, L. Heroux, M. A. Haque, H. Squire, T. Cosby, Y. Zhang, C. Fraenza, S. Bhattacharyya, M. Tyagi, J. Peng, R. A. Elgammal, T. Zawodzinski, M. Tuckerman, S. Greenbaum, B. Gurkan, C. Burda, M. Dadmun, E. J. Maginn, J. Sangoro:
"Evolution of Microscopic Heterogeneity and Dynamics in Choline Chloride-Based Deep Eutectic Solvents"
Nat. Commun. 2022, 13, 219.     (DOI 10.1038/s41467-021-27842-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF,
Aggr
, MSD.
64 S. Paul, S. Paul:
"Molecular Insights into the Urea–Choline-O-Sulfate Interactions in Aqueous Solution"
Phys. Chem. Chem. Phys. 2021, 23 (44), 25317–25334.     (DOI 10.1039/D1CP02821A ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
63 P. V. Nesterov, V. V. Shilovskikh, A. D. Sokolov, V. V. Gurzhiy, A. S. Novikov, A. A. Timralieva, E. V. Belogub, N. D. Kondratyuk, N. D. Orekhov, E. V. Skorb:
"Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate"
Symmetry 2021, 13 (7), 1119.     (DOI 10.3390/sym13071119 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
62 K. G. Chattaraj, S. Paul:
"The Miscibility and Solubility of Uric Acid and Vitamin C in the Solution Phase and Their Structural Alignment in the Solid–Liquid Interface"
Phys. Chem. Chem. Phys. 2021, 23 (28), 15169–15182.     (DOI 10.1039/D1CP01504D ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
61 M. Mohan, H. Choudhary, A. George, B. A. Simmons, K. Sale, J. M. Gladden:
"Towards Understanding of Delignification of Grassy and Woody Biomass in Cholinium-Based Ionic Liquids"
Green Chem. 2021, 23 (16), 6020–6035.     (DOI 10.1039/D1GC01622A ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Aggr
, Sankey, CMat.
60 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.
59 J. R. C. Santos, P. E. Abreu, J. M. C. Marques:
"Calculation of Diffusion Coefficients of Pesticides by Employing Molecular Dynamics Simulations"
J. Mol. Liq. 2021, 340, 117106.     (DOI 10.1016/j.molliq.2021.117106 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
58 T. D. N. Reddy, B. S. Mallik:
"Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines"
J. Phys. Chem. B 2021, 125 (21), 5587–5600.     (DOI 10.1021/acs.jpcb.0c10658 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
57 N. Imoro, V. V. Shilovskikh, P. V. Nesterov, A. A. Timralieva, D. Gets, A. Nebalueva, F. V. Lavrentev, A. S. Novikov, N. D. Kondratyuk, N. D. Orekhov, E. V. Skorb:
"Biocompatible pH-Degradable Functional Capsules Based on Melamine Cyanurate Self-Assembly"
ACS Omega 2021, 6 (27), 17267–17275.     (DOI 10.1021/acsomega.1c01124 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
56 K. G. Chattaraj, S. Paul:
"Underlying Mechanisms of Allopurinol in Eliminating Renal Toxicity Induced by Melamine–Uric Acid Complex Formation: A Computational Study"
Chem. Res. Toxicol. 2021, 34 (9), 2054–2069.     (DOI 10.1021/acs.chemrestox.1c00145 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
55 T. D. N. Reddy, B. S. Mallik:
"Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes"
J. Phys. Chem. B 2021, 125 (37), 10551–10561.     (DOI 10.1021/acs.jpcb.1c05537 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
54 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.
53 E. Roos, M. Brehm:
"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]/Water Mixtures"
Phys. Chem. Chem. Phys. 2021, 23 (2), 1242–1253.     (DOI 10.1039/D0CP04537C ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
Aggr
, MSD.
52 E. Duque-Redondo, K. Yamada, J. S. Dolado, H. Manzano:
"Microscopic Mechanism of Radionuclide Cs Retention in Al Containing C-S-H Nanopores"
Comput. Mater. Sci. 2021, 190, 110312.     (DOI 10.1016/j.commatsci.2021.110312 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
51 S. Biswas, B. M. Wong:
"Ab initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics"
J. Mol. Liq. 2021, 330, 115624.     (DOI 10.1016/j.molliq.2021.115624 ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Aggr
.
50 M. Torkzadeh, M. Moosavi:
"Heterogeneity in Microstructures and Dynamics of Dicationic Ionic Liquids with Symmetric and Asymmetric Cations"
J. Mol. Liq. 2021, 330, 115632.     (DOI 10.1016/j.molliq.2021.115632 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, SFac,
Aggr
, MSD, RDyn, Domain.
49 M. H. Dokoohaki, F. Mohammadpour, A. R. Zolghadr:
"New Insight into Electrosynthesis of Ordered TiO2 Nanotubes in Eg-based Electrolyte Solutions: Combined Experimental and Computational Assessment"
Phys. Chem. Chem. Phys. 2020, 22 (39), 22719–22727.     (DOI 10.1039/D0CP03684F ) ⭳ Bib
Uses TRAVIS for
Aggr
.
48 E. Crabb, A. France-Lanord, G. Leverick, R. Stephens, Y. Shao-Horn, J. C. Grossman:
"Importance of Equilibration Method and Sampling for ab initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries"
J. Chem. Theory Comput. 2020, 16 (12), 7255–7266.     (DOI 10.1021/acs.jctc.0c00833 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
47 M. Torkzadeh, M. Moosavi:
"Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-Heterogeneities in Dicationic Ionic Liquids"
J. Phys. Chem. B 2020, 124 (50), 11446–11462.     (DOI 10.1021/acs.jpcb.0c07034 ) ⭳ Bib
Uses TRAVIS for SDF, CDF, SFac,
Aggr
, RDyn, Domain.
46 T. D. N. Reddy, B. S. Mallik:
"Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids"
J. Phys. Chem. B 2020, 124 (31), 6813–6824.     (DOI 10.1021/acs.jpcb.0c00577 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
, MSD.
45 T. D. N. Reddy, B. S. Mallik:
"Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study"
J. Phys. Chem. B 2020, 124 (24), 4960–4974.     (DOI 10.1021/acs.jpcb.0c01388 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
44 Y. Zhang, D. Poe, L. Heroux, H. Squire, B. W. Doherty, Z. Long, M. Dadmun, B. Gurkan, M. E. Tuckerman, E. J. Maginn:
"Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline"
J. Phys. Chem. B 2020, 124 (25), 5251–5264.     (DOI 10.1021/acs.jpcb.0c04058 ) ⭳ Bib
Uses TRAVIS for RDF, SFac,
Aggr
.
43 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.
42 C. Dreßler, D. Sebastiani:
"Effect of Anion Reorientation on Proton Mobility in the Solid Acids Family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2020, 22, 10738–10752.     (DOI 10.1039/C9CP06473G ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Aggr
, MSD, RDyn.
41 T. D. N. Reddy, B. S. Mallik:
"Nanostructure Domains, Voids, and Low-Frequency Spectra in Binary Mixtures of N,N-Dimethylacetamide and Ionic Liquids with Varying Cationic Size"
RSC Adv. 2020, 10 (3), 1811–1827.     (DOI 10.1039/C9RA09041J ) ⭳ Bib
Uses TRAVIS for SDF, CDF,
Aggr
, Domain.
40 A. France-Lanord, Y. Wang, T. Xie, J. A. Johnson, Y. Shao-Horn, J. C. Grossman:
"Effect of Chemical Variations in the Structure of Poly(ethylene Oxide)-Based Polymers on Lithium Transport in Concentrated Electrolytes"
Chem. Mater. 2020, 32 (1), 121–126.     (DOI 10.1021/acs.chemmater.9b02645 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
39 K. G. Chattaraj, S. Paul:
"How Does Temperature Modulate the Structural Properties of Aggregated Melamine in Aqueous Solution—An Answer from Classical Molecular Dynamics Simulation"
J. Chem. Phys. 2019, 150 (6), 64501.     (DOI 10.1063/1.5066388 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
38 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.
37 C. Apostolidou:
"OH Radical in Water from ab initio Molecular Dynamics Simulation Employing Hybrid Functionals"
J. Chem. Phys. 2019, 151 (6), 64111.     (DOI 10.1063/1.5107479 ) ⭳ Bib
Uses TRAVIS for RDF, CDF,
Aggr
.
36 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.
35 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
.
34 K. Bernardino, T. A. Lima, M. C. C. Ribeiro:
"Low-Temperature Phase Transitions of the Ionic Liquid 1-Ethyl-3-methylimidazolium Dicyanamide"
J. Phys. Chem. B 2019, 123 (44), 9418–9427.     (DOI 10.1021/acs.jpcb.9b07654 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
33 K. G. Chattaraj, S. Paul:
"Inclusion of Theobromine Modifies Uric Acid Aggregation with Possible Changes in Melamine–Uric Acid Clusters Responsible for Kidney Stones"
J. Phys. Chem. B 2019, 123 (49), 10483–10504.     (DOI 10.1021/acs.jpcb.9b08487 ) ⭳ Bib
Uses TRAVIS for CDF,
Aggr
.
32 P. Kumar, P. Prakash, K. R. Ramya, A. Venkatnathan:
"Probing Translational and Rotational Dynamics in Hydrophilic/Hydrophobic Anion Based Imidazolium Ionic Liquid–Water Mixtures"
Soft Matter 2018, 14 (29), 6109–6118.     (DOI 10.1039/C8SM00765A ) ⭳ Bib
Uses TRAVIS for
Aggr
.
31 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.
30 M. Macchiagodena, G. Mancini, M. Pagliai, G. Cardini, V. Barone:
"New Atomistic Model of Pyrrole with Improved Liquid State Properties and Structure"
Int. J. Quantum Chem. 2018, 118 (9), e25554.     (DOI 10.1002/qua.25554 ) ⭳ Bib
Uses TRAVIS for RDF, CDF, 3D CDF, SFac,
Aggr
.
29 C. J. Smith, S. Gehrke, O. Hollóczki, D. V. Wagle, M. P. Heitz, G. A. Baker:
"NMR Relaxometric Probing of Ionic Liquid Dynamics and Diffusion under Mesoscopic Confinement within Bacterial Cellulose Ionogels"
J. Chem. Phys. 2018, 148 (19), 193845.     (DOI 10.1063/1.5016337 ) ⭳ Bib
Uses TRAVIS for RDF, DProf,
Aggr
, MSD, RDyn.
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 S. Gehrke, O. Hollóczki:
"Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization"
Chem. Eur. J 2018, 24 (45), 11594–11604.     (DOI 10.1002/chem.201802286 ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF,
Aggr
.
26 F. Mohammadpour, M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, M. Moradi:
"Confinement of Aqueous Mixtures of Ionic Liquids between Amorphous TiO2 Slit Nanopores: Electrostatic Field Induction"
Phys. Chem. Chem. Phys. 2018, 20 (46), 29493–29502.     (DOI 10.1039/C8CP04500C ) ⭳ Bib
Uses TRAVIS for
Aggr
.
25 S. A. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect"
Sci. Rep. 2018, 8 (1), 13626.     (DOI 10.1038/s41598-018-31935-z ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
, MSD, RDyn.
24 K. G. Chattaraj, S. Paul:
"Understanding of Structure and Thermodynamics of Melamine Association in Aqueous Solution from a Unified Theoretical and Experimental Approach"
J. Chem. Inf. Model. 2018, 58 (8), 1610–1624.     (DOI 10.1021/acs.jcim.8b00231 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
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 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.
21 L. Gontrani, E. Scarpellini, R. Caminiti, M. Campetella:
"Bio Ionic Liquids and Water Mixtures: A Structural Study"
RSC Adv. 2017, 7 (31), 19338–19344.     (DOI 10.1039/C6RA28545G ) ⭳ Bib
Uses TRAVIS for CDF,
Aggr
.
20 S. Zahn:
"Deep Eutectic Solvents: Similia Similibus Solvuntur?"
Phys. Chem. Chem. Phys. 2017, 19 (5), 4041–4047.     (DOI 10.1039/C6CP08017K ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
.
19 V. Agieienko, D. Horinek, R. Buchner:
"Hydration and Self-Aggregation of a Neutral Cosolute from Dielectric Relaxation Spectroscopy and MD Simulations: The Case of 1,3-Dimethylurea"
Phys. Chem. Chem. Phys. 2017, 19 (1), 219–230.     (DOI 10.1039/C6CP07407C ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
.
18 A. Mariani, M. Campetella, C. Fasolato, M. Daniele, F. Capitani, L. Bencivenni, P. Postorino, S. Lupi, R. Caminiti, L. Gontrani:
"A Joint Experimental and Computational Study on Ethylammonium Nitrate-Ethylene Glycol 1:1 Mixture. Structural, Kinetic, Dynamic and Spectroscopic Properties"
J. Mol. Liq. 2017, 226, 2–8.     (DOI 10.1016/j.molliq.2016.08.043 ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF,
Aggr
.
17 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
.
16 L. Gontrani, R. Caminiti, U. Salma, M. Campetella:
"A Structural and Theoretical Study of the Alkylammonium Nitrates Forefather: Liquid Methylammonium Nitrate"
Chem. Phys. Lett. 2017, 684, 304–309.     (DOI 10.1016/j.cplett.2017.07.017 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
15 L. Gontrani, F. Leonelli, M. Campetella:
"An X-Ray and Computational Study of Liquid Pentylammonium Nitrate"
Chem. Phys. Lett. 2017, 687, 38–43.     (DOI 10.1016/j.cplett.2017.08.068 ) ⭳ Bib
Uses TRAVIS for
Aggr
.
14 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.
13 S. Gehrke, K. Schmitz, O. Hollóczki:
"Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?"
J. Phys. Chem. B 2017, 121 (17), 4521–4529.     (DOI 10.1021/acs.jpcb.7b00631 ) ⭳ Bib
Uses TRAVIS for RDF,
Aggr
.
12 O. Hollóczki:
"Unveiling the Peculiar Hydrogen Bonding Behavior of Solvated N-Heterocyclic Carbenes"
Phys. Chem. Chem. Phys. 2016, 18 (1), 126–140.     (DOI 10.1039/C5CP05369B ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF,
Aggr
.
11 U. Kapoor, J. K. Shah:
"Preferential Ionic Interactions and Microscopic Structural Changes Drive Nonideality in Binary Ionic Liquid Mixtures as Revealed from Molecular Simulations"
Ind. Eng. Chem. Res. 2016, 55 (51), 13132–13146.     (DOI 10.1021/acs.iecr.6b03314 ) ⭳ Bib
Uses TRAVIS for RDF, SDF,
Aggr
, MSD.
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 S. A. Pylaeva, C. Allolio, B. Koeppe, G. S. Denisov, H.-H. Limbach, D. Sebastiani, P. M. Tolstoy:
"Proton Transfer in a Short Hydrogen Bond Caused by Solvation Shell Fluctuations: An ab initio MD and NMR/UV Study of an (OHO)-Bonded System"
Phys. Chem. Chem. Phys. 2015, 17 (6), 4634–4644.     (DOI 10.1039/C4CP04727C ) ⭳ Bib
Uses TRAVIS for CDF,
Aggr
.
8 V. Migliorati, A. Serva, G. Aquilanti, L. Olivi, S. Pascarelli, O. Mathon, P. D'Angelo:
"Combining EXAFS Spectroscopy and Molecular Dynamics Simulations to Understand the Structural and Dynamic Properties of an Imidazolium Iodide Ionic Liquid"
Phys. Chem. Chem. Phys. 2015, 17 (4), 2464–2474.     (DOI 10.1039/C4CP04406A ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac,
Aggr
.
7 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.
6 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
.
5 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.
4 V. Migliorati, A. Zitolo, P. D'Angelo:
"Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 1. MD Simulations"
J. Phys. Chem. B 2013, 117 (41), 12505–12515.     (DOI 10.1021/jp4048677 ) ⭳ Bib
Uses TRAVIS for SDF,
Aggr
.
3 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.
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 work with “Aggregate Lifetimes (H Bonds, ...), Reactive Flux” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

221 different authors contributed to the 86 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
17(show)Kirchner, B.
10(show)Brehm, M.
9(show)Gehrke, S.
9(show)Mallik, B. S.
8(show)Paul, S.
7(show)Hollóczki, O.
6(show)Chattaraj, K. G.
5(show)Campetella, M.
5(show)Gontrani, L.
5(show)Moosavi, M.
5(show)Reddy, T. D. N.
4(show)Macchieraldo, R.
4(show)Sebastiani, D.
4(show)Torkzadeh, M.
3(show)Biswas, A.
3(show)Caminiti, R.
3(show)Gurkan, B.
3(show)Maginn, E. J.
3(show)Nesterov, P. V.
3(show)Novikov, A. S.
3(show)Pensado, A. S.
3(show)Shilovskikh, V. V.
3(show)Skorb, E. V.
3(show)Timralieva, A. A.
3(show)Zolghadr, A. R.
2(show)Balducci, A.
2(show)Bernardino, K.
2(show)Dadmun, M.
2(show)Dokoohaki, M. H.
2(show)D'Angelo, P.
2(show)Elfgen, R.
2(show)Esser, L.
2(show)France-Lanord, A.
2(show)Gladden, J. M.
2(show)Greenbaum, S.
2(show)Grossman, J. C.
2(show)Ghatee, M. H.
2(show)Heroux, L.
2(show)Kohagen, M.
2(show)Kondratyuk, N. D.
2(show)Macchiagodena, M.
2(show)Malberg, F.
2(show)Migliorati, V.
2(show)Mohammadpour, F.
2(show)Mohan, M.
2(show)Orekhov, N. D.
2(show)Poe, D.
2(show)Pylaeva, S. A.
2(show)Ray, P.
2(show)Ribeiro, M. C. C.
2(show)Sangoro, J.
2(show)Shao-Horn, Y.
2(show)Simmons, B. A.
2(show)Smarsly, B. M.
2(show)Squire, H.
2(show)Thar, J.
2(show)Thomas, M.
2(show)von Domaros, M.
2(show)Zahn, S.
2(show)Zhang, Y.
1(show)Abreu, P. E.
1(show)Agieienko, V.
1(show)Allolio, C.
1(show)Apostolidou, C.
1(show)Aquilanti, G.
1(show)Baker, G. A.
1(show)Barone, V.
1(show)Batchu, N. K.
1(show)Belogub, E. V.
1(show)Bencivenni, L.
1(show)Bhargava, B. L.
1(show)Bhattacharyya, S.
1(show)Binnemans, K.
1(show)Biswas, R.
1(show)Biswas, S.
1(show)Brüssel, M.
1(show)Buchner, R.
1(show)Burda, C.
1(show)Capitani, F.
1(show)Cardini, G.
1(show)Choudhary, H.
1(show)Chen, D.
1(show)Clark, R.
1(show)Cosby, T.
1(show)Crabb, E.
1(show)Czurlok, D.
1(show)Daniele, M.
1(show)de Freitas, A. A.
1(show)Denisov, G. S.
1(show)Dhananjay,
1(show)Diao, K.
1(show)Doherty, B.
1(show)Doherty, B. W.
1(show)Dolado, J. S.
1(show)Dreßler, C.
1(show)Duque-Redondo, E.
1(show)Elgammal, R. A.
1(show)Fang, W.
1(show)Fasolato, C.
1(show)Fraenza, C.
1(show)Gao, H.
1(show)Garaga, M. N.
1(show)Gleim, J.
1(show)Gurzhiy, V. V.
1(show)Haque, M. A.
1(show)Horinek, D.
1(show)Hwang, G. S.
1(show)Iacob, C.
1(show)Imoro, N.
1(show)Firaha, D. S.
1(show)George, A.
1(show)Gets, D.
1(show)Ghahremani, R.
1(show)Giernoth, R.
1(show)Heitz, M. P.
1(show)Johnson, J. A.
1(show)Kalb, R. S.
1(show)Kapoor, U.
1(show)Kärger, J.
1(show)Khorrami, F.
1(show)Koeppe, B.
1(show)Kokorin, A. I.
1(show)Kolodziej, C.
1(show)Konstantinova, E. A.
1(show)Kowsari, M. H.
1(show)Kremer, F.
1(show)Kumar, P.
1(show)Lavrentev, F. V.
1(show)Leonelli, F.
1(show)Leverick, G.
1(show)Liang, Z.
1(show)Lima, T. A.
1(show)Limbach, H.-H.
1(show)Lindner, J.
1(show)Lingscheid, Y.
1(show)Liu, B.
1(show)Liu, W.
1(show)Lee, Y.-Y.
1(show)Lehmann, S. B. C.
1(show)Long, Z.
1(show)Lopes, J. N. C.
1(show)Luo, Q.
1(show)Lupi, S.
1(show)Luzar, A.
1(show)Lv, G.
1(show)Lv, J.
1(show)Maity, N. C.
1(show)Maji, D.
1(show)Mancini, G.
1(show)Manzano, H.
1(show)Mariani, A.
1(show)Marques, J. M. C.
1(show)Mathon, O.
1(show)Memar, Z. O.
1(show)Méndez-Morales, T.
1(show)Montes-Campos, H.
1(show)Moosavi, S. S.
1(show)Moradi, M.
1(show)Moskalenko, I. V.
1(show)Müller-Plathe, F.
1(show)Naumov, S.
1(show)Nebalueva, A.
1(show)Nikpour, A.
1(show)Olivi, L.
1(show)Ortuño, M. A.
1(show)Pagliai, M.
1(show)Pan, Z.
1(show)Panda, D. K.
1(show)Pascarelli, S.
1(show)Peng, J.
1(show)Penley, D.
1(show)Postorino, P.
1(show)Prakash, P.
1(show)Qu, Y.
1(show)Ramya, K. R.
1(show)Roos, E.
1(show)Sakhtemanian, L.
1(show)Sale, K.
1(show)Sale, K. L.
1(show)Salma, U.
1(show)Santos, J. R. C.
1(show)Scarpellini, E.
1(show)Schmitz, K.
1(show)Schöppke, M.
1(show)Serva, A.
1(show)Shah, J. K.
1(show)Singh, S.
1(show)Seitsonen, A. P.
1(show)Shimizu, K.
1(show)Sieland, M.
1(show)Smith, C. J.
1(show)Sokolov, A. D.
1(show)Spittle, S.
1(show)Stark, A.
1(show)Stephens, R.
1(show)Stettner, T.
1(show)Sun, Q.
1(show)Tolstoy, P. M.
1(show)Tuckerman, M.
1(show)Tuckerman, M. E.
1(show)Tyagi, M.
1(show)Valiullin, R.
1(show)Varela, L. M.
1(show)Venkatnathan, A.
1(show)Voepel, P.
1(show)Vöhringer, P.
1(show)Wagle, D. V.
1(show)Wang, X.
1(show)Wang, Y.
1(show)Watanabe, M.
1(show)Welton, T.
1(show)Wong, B. M.
1(show)Xiao, M.
1(show)Xie, T.
1(show)Yadav, V. K.
1(show)Yamada, K.
1(show)Yoon, B.
1(show)Zawodzinski, T.
1(show)Zhao, P.
1(show)Zhao, W.
1(show)Zitolo, A.

— Journal List —

Only showing work with “Aggregate Lifetimes (H Bonds, ...), Reactive Flux” from TRAVIS. Show all citations.

Go to Article List, go to Author List.

The 86 articles shown above were published in 35 different journals.

CitationsJournal Name
17(show)J. Phys. Chem. B
16(show)Phys. Chem. Chem. Phys.
8(show)J. Mol. Liq.
7(show)J. Chem. Phys.
4(show)ACS Omega
2(show)Chem. Phys. Lett.
2(show)Ind. Eng. Chem. Res.
2(show)J. Chem. Eng. Data
2(show)RSC Adv.
1(show)ACS Sustainable Chem. Eng.
1(show)Adv. Theor. Simul.
1(show)Chem. Eng. J.
1(show)Chem. Eur. J
1(show)Chem. Mater.
1(show)Chem. Res. Toxicol.
1(show)ChemPhysChem
1(show)ChemSusChem
1(show)Comput. Mater. Sci.
1(show)Comput. Theor. Chem.
1(show)Energy Fuels
1(show)Faraday Discuss.
1(show)Green Chem.
1(show)Int. J. Quantum Chem.
1(show)J. Chem. Inf. Model.
1(show)J. Chem. Theory Comput.
1(show)J. Phys.: Condens. Matter
1(show)J. Phys. Chem. A
1(show)Mol. Phys.
1(show)Molecules
1(show)Nat. Commun.
1(show)Sci. Rep.
1(show)Soft Matter
1(show)Symmetry
1(show)Theor. Chem. Acc.
1(show)Top. Curr. Chem.