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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).


— Work Citing TRAVIS —

Only showing results in journal “Phys. Chem. Chem. Phys.”. Show all citations.

Go to Author List, go to Journal List.

79 citations match the query.  Show continuous list view.

— 2021 —

79 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.
78 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.
77 A. Stanojević, B. Milovanović, I. M. Stanković, M. Etinski, M. Petkovic:
"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.

— 2020 —

76 A. Biswas, B. S. Mallik:
"Conformational Dynamics of Aqueous Hydrogen Peroxide from First Principles Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2020, 22, 28286–28296.     (DOI 10.1039/D0CP05451H ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
75 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.
74 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.
73 H. Bastos, R. Bento, N. Schaeffer, J. A. P. Coutinho, G. Pérez-Sánchez:
"Using Coarse-Grained Molecular Dynamics to Rationalize Biomolecule Solubilization Mechanisms in Ionic Liquid-Based Colloidal Systems"
Phys. Chem. Chem. Phys. 2020, 22 (42), 24771–24783.     (DOI 10.1039/D0CP04942E ) ⭳ Bib
Uses TRAVIS for SDF.
72 S. Spicher, D. Abdullin, S. Grimme, O. Schiemann:
"Modeling of Spin–Spin Distance Distributions for Nitroxide Labeled Biomacromolecules"
Phys. Chem. Chem. Phys. 2020, 22 (42), 24282–24290.     (DOI 10.1039/D0CP04920D ) ⭳ Bib
Uses TRAVIS for RDF.
71 M. H. Dokoohaki, A. R. Zolghadr, M. H. Ghatee, A. Klein:
"Aqueous Solutions of Binary Ionic Liquids: Insight into Structure, Dynamics, and Interface Properties by Molecular Dynamics Simulations and DFT Methods"
Phys. Chem. Chem. Phys. 2020, 22 (47), 27882–27895.     (DOI 10.1039/D0CP04303F ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, DProf.
70 J. R. Avilés-Moreno, F. Gámez, G. Berden, J. Martens, J. Oomens, B. Martínez-Haya:
"Multipodal Coordination and Mobility of Molecular Cations inside the Macrocycle Valinomycin"
Phys. Chem. Chem. Phys. 2020, 22, 19725–19734.     (DOI 10.1039/D0CP02996C ) ⭳ Bib
Uses TRAVIS for Spec.
69 D. Yalcin, I. D. Welsh, E. L. Matthewman, S. P. Jun, M. Mckeever-Willis, I. Gritcan, T. L. Greaves, C. C. Weber:
"Structural Investigations of Molecular Solutes within Nanostructured Ionic Liquids"
Phys. Chem. Chem. Phys. 2020, 22 (20), 11593–11608.     (DOI 10.1039/D0CP00783H ) ⭳ Bib
Uses TRAVIS for RDF, CDF, Spec.
68 N. Zec, G. Mangiapia, M. L. Zheludkevich, S. Busch, J.-F. Moulin:
"Revealing the Interfacial Nanostructure of a Deep Eutectic Solvent at a Solid Electrode"
Phys. Chem. Chem. Phys. 2020, 22 (21), 12104–12112.     (DOI 10.1039/C9CP06779E ) ⭳ Bib
Uses TRAVIS for RDF.
67 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.
66 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.
65 T. D. N. Reddy, B. S. Mallik:
"Heterogeneity in the Microstructure and Dynamics of Tetraalkylammonium Hydroxide Ionic Liquids: Insight from Classical Molecular Dynamics Simulations and Voronoi Tessellation Analysis"
Phys. Chem. Chem. Phys. 2020, 22 (6), 3466–3480.     (DOI 10.1039/C9CP06796E ) ⭳ Bib
Uses TRAVIS for SDF, CDF, Voro, Domain.

— 2019 —

64 L. M. Lawson Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from AIMD Simulations: II. Aqueous [Fe(TPy)2]Cl2"
Phys. Chem. Chem. Phys. 2019, 21 (2), 650–661.     (DOI 10.1039/C8CP06671J ) ⭳ Bib
Uses TRAVIS for RDF, NI, CDF, Spec.
63 S. Ebrahimi, M. H. Kowsari:
"Fine Probing the Effect of Replacing [PF6]− with [PF3(C2F5)3] − On the Local Structure and Nanoscale Organization of [BMIm]+ -based Ionic Liquids Using MD Simulation"
Phys. Chem. Chem. Phys. 2019, 21 (6), 3195–3210.     (DOI 10.1039/C8CP07829G ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF.
62 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.
61 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.
60 N. Schaeffer, G. Pérez-Sánchez, H. Passos, J. R. B. Gomes, N. Papaiconomou, J. A. P. Coutinho:
"Mechanisms of Phase Separation in Temperature-Responsive Acidic Aqueous Biphasic Systems"
Phys. Chem. Chem. Phys. 2019, 21 (14), 7462–7473.     (DOI 10.1039/C8CP07750A ) ⭳ Bib
Uses TRAVIS for SDF.
59 G. Cassone, H. Kruse, J. Sponer:
"Interactions between Cyclic Nucleotides and Common Cations: An ab initio Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2019, 21 (15), 8121–8132.     (DOI 10.1039/C8CP07492E ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
58 A. Gutiérrez, S. Aparicio, M. Atilhan:
"Design of Arginine-Based Therapeutic Deep Eutectic Solvents as Drug Solubilization Vehicles for Active Pharmaceutical Ingredients"
Phys. Chem. Chem. Phys. 2019, 21 (20), 10621–10634.     (DOI 10.1039/C9CP01408J ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
57 F. Ramondo, L. Gontrani, M. Campetella:
"Coupled Hydroxyl and Ether Functionalisation in EAN Derivatives: The Effect of Hydrogen Bond Donor/Acceptor Groups on the Structural Heterogeneity Studied with X-Ray Diffractions and Fixed Charge/Polarizable Simulations"
Phys. Chem. Chem. Phys. 2019, 21 (21), 11464–11475.     (DOI 10.1039/C9CP00571D ) ⭳ Bib
Uses TRAVIS.
56 A. Puglisi, T. Giovannini, L. Antonov, C. Cappelli:
"Interplay between Conformational and Solvent Effects in UV-Visible Absorption Spectra: Curcumin Tautomers as a Case Study"
Phys. Chem. Chem. Phys. 2019, 21 (28), 15504–15514.     (DOI 10.1039/C9CP00907H ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
55 G. Cassone, J. Sponer, S. Trusso, F. Saija:
"Ab initio Spectroscopy of Water under Electric Fields"
Phys. Chem. Chem. Phys. 2019, 21 (38), 21205–21212.     (DOI 10.1039/C9CP03101D ) ⭳ Bib
Uses TRAVIS for Spec.
54 A. Triolo, F. Lo Celso, C. Ottaviani, P. Ji, G. B. Appetecchi, F. Leonelli, D. S. Keeble, O. Russina:
"Structural Features of Selected Protic Ionic Liquids Based on a Super-Strong Base"
Phys. Chem. Chem. Phys. 2019, 21 (45), 25369–25378.     (DOI 10.1039/C9CP03927A ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.

— 2018 —

53 V. A. Koverga, O. N. Kalugin, F.-A. Miannay, Y. Smortsova, K. Goloviznina, B. A. Marekha, P. Jedlovszky, A. Idrissi:
"The Local Structure in the BMImPF6 / Acetonitrile Mixture: The Charge Distribution Effect"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21890–21902.     (DOI 10.1039/C8CP03546F ) ⭳ Bib
Uses TRAVIS for RDF, NI, SDF, CDF.
52 G. C. Q. da Silva, T. M. Cardozo, G. W. Amarante, C. R. A. Abreu, B. A. C. Horta:
"Solvent Effects on the Decarboxylation of Trichloroacetic Acid: Insights from ab initio Molecular Dynamics Simulations"
Phys. Chem. Chem. Phys. 2018, 20 (34), 21988–21998.     (DOI 10.1039/C8CP02455C ) ⭳ Bib
Uses TRAVIS for RDF.
51 K. Newcomb, S. P. Tiwari, N. Rai, E. J. Maginn:
"A Molecular Dynamics Investigation of Actinyl–Ligand Speciation in Aqueous Solution"
Phys. Chem. Chem. Phys. 2018, 20 (23), 15753–15763.     (DOI 10.1039/C8CP01944D ) ⭳ Bib
Uses TRAVIS for SDF.
50 M. H. Kowsari, S. Ebrahimi:
"Capturing the Effect of [PF3(C2F5)3]− vs. [PF6]− , Flexible Anion vs. Rigid, and Scaled Charge vs. Unit on the Transport Properties of [BMIm]+ -Based Ionic Liquids: A Comparative MD Study"
Phys. Chem. Chem. Phys. 2018, 20 (19), 13379–13393.     (DOI 10.1039/C8CP01700J ) ⭳ Bib
Uses TRAVIS for RDyn.
49 E. Duque-Redondo, Y. Kazuo, I. López-Arbeloa, H. Manzano:
"Cs-137 Immobilization in C-S-H Gel Nanopores"
Phys. Chem. Chem. Phys. 2018, 20 (14), 9289–9297.     (DOI 10.1039/C8CP00654G ) ⭳ Bib
Uses TRAVIS for MSD.
48 B. Docampo-Álvarez, V. Gómez-González, T. Méndez-Morales, J. R. Rodríguez, O. Cabeza, M. Turmine, L. J. Gallego, L. M. Varela:
"The Effect of Alkyl Chain Length on the Structure and Thermodynamics of Protic–Aprotic Ionic Liquid Mixtures: A Molecular Dynamics Study"
Phys. Chem. Chem. Phys. 2018, 20 (15), 9938–9949.     (DOI 10.1039/C8CP00575C ) ⭳ Bib
Uses TRAVIS for SDF.
47 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.
46 F. Sessa, V. Migliorati, A. Serva, A. Lapi, G. Aquilanti, G. Mancini, P. D'Angelo:
"On the Coordination of Zn2+ Ion in Tf2N− Based Ionic Liquids: Structural and Dynamic Properties Depending on the Nature of the Organic Cation"
Phys. Chem. Chem. Phys. 2018, 20 (4), 2662–2675.     (DOI 10.1039/C7CP07497B ) ⭳ Bib
Uses TRAVIS for SDF.
45 M. Moosavi, F. Khashei, E. Sedghamiz:
"Molecular Dynamics Simulation of Geminal Dicationic Ionic Liquids [Cn(MIm)2][NTf2]2 – Structural and Dynamical Properties"
Phys. Chem. Chem. Phys. 2018, 20 (1), 435–448.     (DOI 10.1039/C7CP05681H ) ⭳ Bib
Uses TRAVIS for SDF.
44 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.
43 U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, D. Hinderberger:
"Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl]/Urea Mixtures"
Phys. Chem. Chem. Phys. 2018, 20 (47), 29591–29600.     (DOI 10.1039/C8CP04912B ) ⭳ Bib
Uses TRAVIS for RDF, MSD.

— 2017 —

42 M. Macchiagodena, G. D. Frate, G. Brancato, B. Chandramouli, G. Mancini, V. Barone:
"Computational Study of the DPAP Molecular Rotor in Various Environments: From Force Field Development to Molecular Dynamics Simulations and Spectroscopic Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (45), 30590–30602.     (DOI 10.1039/C7CP04688J ) ⭳ Bib
Uses TRAVIS for RDF, MSD, RDyn.
41 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.
40 P. G. Takis, K. D. Papavasileiou, L. D. Peristeras, G. C. Boulougouris, V. S. Melissas, A. N. Troganis:
"Unscrambling Micro-solvation of –COOH and –NH Groups in Neat Dimethyl Sulfoxide: Insights from 1 H-NMR Spectroscopy and Computational Studies"
Phys. Chem. Chem. Phys. 2017, 19 (21), 13710–13722.     (DOI 10.1039/C7CP01592E ) ⭳ Bib
Uses TRAVIS for SDF.
39 M. Campetella, M. Montagna, L. Gontrani, E. Scarpellini, E. Bodo:
"Unexpected Proton Mobility in the Bulk Phase of Cholinium-Based Ionic Liquids: New Insights from Theoretical Calculations"
Phys. Chem. Chem. Phys. 2017, 19 (19), 11869–11880.     (DOI 10.1039/C7CP01050H ) ⭳ Bib
Uses TRAVIS for RDF, SFac.
38 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.
37 S. Biswas, B. S. Mallik:
"Time-Dependent Vibrational Spectral Analysis of First Principles Trajectory of Methylamine with Wavelet Transform"
Phys. Chem. Chem. Phys. 2017, 19 (15), 9912–9922.     (DOI 10.1039/C7CP00412E ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
36 T. D. N. Reddy, B. S. Mallik:
"Protic Ammonium Carboxylate Ionic Liquids: Insight into Structure, Dynamics and Thermophysical Properties by Alkyl Group Functionalization"
Phys. Chem. Chem. Phys. 2017, 19 (16), 10358–10370.     (DOI 10.1039/C6CP08884H ) ⭳ Bib
Uses TRAVIS for SDF.
35 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.
34 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.
33 U. Salma, M. Usula, R. Caminiti, L. Gontrani, N. V. Plechkova, K. R. Seddon:
"X-Ray and Molecular Dynamics Studies of Butylammonium Butanoate–Water Binary Mixtures"
Phys. Chem. Chem. Phys. 2017, 19 (3), 1975–1981.     (DOI 10.1039/C6CP06860J ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
32 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.

— 2016 —

31 S. Satpathi, M. Kulkarni, A. Mukherjee, P. Hazra:
"Ionic Liquid Induced G-Quadruplex Formation and Stabilization: Spectroscopic and Simulation Studies"
Phys. Chem. Chem. Phys. 2016, 18 (43), 29740–29746.     (DOI 10.1039/C6CP05732B ) ⭳ Bib
Uses TRAVIS for SDF.
30 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.
29 M. Macchiagodena, G. Mancini, M. Pagliai, V. Barone:
"Accurate Prediction of Bulk Properties in Hydrogen Bonded Liquids: Amides as Case Studies"
Phys. Chem. Chem. Phys. 2016, 18 (36), 25342–25354.     (DOI 10.1039/C6CP04666E ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
28 B. Docampo-Álvarez, V. Gómez-González, T. Méndez-Morales, J. R. Rodríguez, E. López-Lago, O. Cabeza, L. J. Gallego, L. M. Varela:
"Molecular Dynamics Simulations of Mixtures of Protic and Aprotic Ionic Liquids"
Phys. Chem. Chem. Phys. 2016, 18 (34), 23932–23943.     (DOI 10.1039/C6CP03700C ) ⭳ Bib
Uses TRAVIS for SDF.
27 H. M. Stowe, E. Paek, G. S. Hwang:
"First-Principles Assessment of CO2 Capture Mechanisms in Aqueous Piperazine Solution"
Phys. Chem. Chem. Phys. 2016, 18 (36), 25296–25307.     (DOI 10.1039/C6CP03584A ) ⭳ Bib
Uses TRAVIS for RDF, SDF.
26 M. L. S. Batista, H. Passos, B. J. M. Henriques, E. J. Maginn, S. P. Pinho, M. G. Freire, J. R. B. Gomes, J. A. P. Coutinho:
"Why Are Some Cyano-Based Ionic Liquids Better Glucose Solvents Than Water?"
Phys. Chem. Chem. Phys. 2016, 18 (28), 18958–18970.     (DOI 10.1039/C6CP02538B ) ⭳ Bib
Uses TRAVIS for SDF.
25 F. Lo Celso, B. Aoun, A. Triolo, O. Russina:
"Liquid Structure of Dibutyl Sulfoxide"
Phys. Chem. Chem. Phys. 2016, 18 (23), 15980–15987.     (DOI 10.1039/C6CP02335E ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF, SFac, MSD, RDyn.
24 S. Borah, P. P. Kumar:
"Ab initio Molecular Dynamics Investigation of Structural, Dynamic and Spectroscopic Aspects of Se(VI) Species in the Aqueous Environment"
Phys. Chem. Chem. Phys. 2016, 18 (21), 14561–14568.     (DOI 10.1039/C6CP01835A ) ⭳ Bib
Uses TRAVIS for SDF.
23 M. Fakhraee, M. R. Gholami:
"Probing the Effects of the Ester Functional Group, Alkyl Side Chain Length and Anions on the Bulk Nanostructure of Ionic Liquids: A Computational Study"
Phys. Chem. Chem. Phys. 2016, 18 (14), 9734–9751.     (DOI 10.1039/C5CP07057K ) ⭳ Bib
22 A. Mariani, R. Caminiti, M. Campetella, L. Gontrani:
"Pressure-Induced Mesoscopic Disorder in Protic Ionic Liquids: First Computational Study"
Phys. Chem. Chem. Phys. 2016, 18 (4), 2297–2302.     (DOI 10.1039/C5CP06800B ) ⭳ Bib
Uses TRAVIS for SDF, Domain.
21 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.

— 2015 —

20 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.
19 H. M. Stowe, L. Vilčiauskas, E. Paek, G. S. Hwang:
"On the Origin of Preferred Bicarbonate Production from Carbon Dioxide (CO2) Capture in Aqueous 2-Amino-2-methyl-1-propanol (AMP)"
Phys. Chem. Chem. Phys. 2015, 17 (43), 29184–29192.     (DOI 10.1039/C5CP04876A ) ⭳ Bib
Uses TRAVIS for SDF.
18 O. Russina, F. Lo Celso, A. Triolo:
"Pressure-Responsive Mesoscopic Structures in Room Temperature Ionic Liquids"
Phys. Chem. Chem. Phys. 2015, 17 (44), 29496–29500.     (DOI 10.1039/C5CP04682C ) ⭳ Bib
Uses TRAVIS for CDF, SFac.
17 V. L. Martins, N. Sanchez-Ramirez, M. C. C. Ribeiro, R. M. Torresi:
"Two Phosphonium Ionic Liquids with High Li+ Transport Number"
Phys. Chem. Chem. Phys. 2015, 17 (35), 23041–23051.     (DOI 10.1039/C5CP02799C ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
16 M. H. Ghatee, S. Namvar, A. R. Zolghadr, F. Moosavi:
"Why Is the Electroanalytical Performance of Carbon Paste Electrodes Involving an Ionic Liquid Binder Higher Than Paraffinic Binders? A Simulation Investigation"
Phys. Chem. Chem. Phys. 2015, 17 (38), 24722–24731.     (DOI 10.1039/C5CP02683K ) ⭳ Bib
Uses TRAVIS for SDF.
15 V. Migliorati, A. Serva, G. Aquilanti, S. Pascarelli, P. D'Angelo:
"Local Order and Long Range Correlations in Imidazolium Halide Ionic Liquids: A Combined Molecular Dynamics and XAS Study"
Phys. Chem. Chem. Phys. 2015, 17 (25), 16443–16453.     (DOI 10.1039/C5CP01613D ) ⭳ Bib
Uses TRAVIS for RDF, SDF, CDF.
14 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.
13 A. Vahid, E. J. Maginn:
"Monte Carlo Simulation and Saft Modeling Study of the Solvation Thermodynamics of Dimethylformamide, Dimethylsulfoxide, Ethanol and 1-Propanol in the Ionic Liquid Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imide"
Phys. Chem. Chem. Phys. 2015, 17 (11), 7449–7462.     (DOI 10.1039/C4CP05961A ) ⭳ Bib
Uses TRAVIS for SDF, CDF.
12 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.
11 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.
10 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.

— 2014 —

9 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.
8 R. P. Matthews, T. Welton, P. A. Hunt:
"Competitive Pi Interactions and Hydrogen Bonding within Imidazolium Ionic Liquids"
Phys. Chem. Chem. Phys. 2014, 16 (7), 3238.     (DOI 10.1039/c3cp54672a ) ⭳ Bib
Uses TRAVIS for SDF.
7 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.

— 2013 —

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.

— 2012 —

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 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.
1 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.


— Author List —

Only showing results in journal “Phys. Chem. Chem. Phys.”. Show all citations.

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219 different authors contributed to the 79 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
14(show)Kirchner, B.
7(show)Brehm, M.
4(show)Gontrani, L.
4(show)Hollóczki, O.
4(show)Malberg, F.
4(show)Mallik, B. S.
4(show)Pensado, A. S.
4(show)Sebastiani, D.
4(show)Zolghadr, A. R.
3(show)Aquilanti, G.
3(show)Campetella, M.
3(show)Coutinho, J. A. P.
3(show)Dokoohaki, M. H.
3(show)D'Angelo, P.
3(show)Ghatee, M. H.
3(show)Lo Celso, F.
3(show)Maginn, E. J.
3(show)Mancini, G.
3(show)Migliorati, V.
3(show)Pylaeva, S. A.
3(show)Russina, O.
3(show)Serva, A.
3(show)Thomas, M.
3(show)Tolstoy, P. M.
3(show)Triolo, A.
2(show)Allolio, C.
2(show)Barone, V.
2(show)Borah, S.
2(show)Brüssel, M.
2(show)Cabeza, O.
2(show)Caminiti, R.
2(show)Cassone, G.
2(show)Denisov, G. S.
2(show)Docampo-Álvarez, B.
2(show)Ebrahimi, S.
2(show)Elfgen, R.
2(show)Gallego, L. J.
2(show)Gomes, J. R. B.
2(show)Gómez-González, V.
2(show)Grimme, S.
2(show)Hunt, P. A.
2(show)Hwang, G. S.
2(show)Koeppe, B.
2(show)Kowsari, M. H.
2(show)Kumar, P. P.
2(show)Lawson Daku, L. M.
2(show)Limbach, H.-H.
2(show)Macchiagodena, M.
2(show)Méndez-Morales, T.
2(show)Mohammadpour, F.
2(show)Paek, E.
2(show)Pascarelli, S.
2(show)Passos, H.
2(show)Pérez-Sánchez, G.
2(show)Reddy, T. D. N.
2(show)Rodríguez, J. R.
2(show)Schaeffer, N.
2(show)Sponer, J.
2(show)Stark, A.
2(show)Stowe, H. M.
2(show)Varela, L. M.
2(show)Vöhringer, P.
2(show)Welton, T.
2(show)Zahn, S.
1(show)Abdullin, D.
1(show)Abreu, C. R. A.
1(show)Agieienko, V.
1(show)Amarante, G. W.
1(show)Antonov, L.
1(show)Aoun, B.
1(show)Aparicio, S.
1(show)Appetecchi, G. B.
1(show)Atilhan, M.
1(show)Avilés-Moreno, J. R.
1(show)Bastos, H.
1(show)Batista, M. L. S.
1(show)Ben-Amotz, D.
1(show)Bento, R.
1(show)Berden, G.
1(show)Biswas, A.
1(show)Biswas, S.
1(show)Blasius, J.
1(show)Bodo, E.
1(show)Boulougouris, G. C.
1(show)Brancato, G.
1(show)Buchner, R.
1(show)Busch, S.
1(show)Cappelli, C.
1(show)Cardozo, T. M.
1(show)Cerajewski, U.
1(show)Chandramouli, B.
1(show)Contreras, R.
1(show)Czurlok, D.
1(show)da Silva, G. C. Q.
1(show)de Oliveira, D. M.
1(show)Dreßler, C.
1(show)Duque-Redondo, E.
1(show)Elgabarty, H.
1(show)Etinski, M.
1(show)Fakhraee, M.
1(show)Fligg, R.
1(show)Frate, G. D.
1(show)Freire, M. G.
1(show)Gámez, F.
1(show)Gehrke, S.
1(show)Gleim, J.
1(show)Goloviznina, K.
1(show)Greaves, T. L.
1(show)Gritcan, I.
1(show)Gutiérrez, A.
1(show)Hazra, P.
1(show)Henkel, S.
1(show)Henriques, B. J. M.
1(show)Horinek, D.
1(show)Horta, B. A. C.
1(show)Hujo, W.
1(show)Idrissi, A.
1(show)Imhof, P.
1(show)Jedlovszky, P.
1(show)Jun, S. P.
1(show)Gholami, M. R.
1(show)Giovannini, T.
1(show)Hinderberger, D.
1(show)Ji, P.
1(show)Kalugin, O. N.
1(show)Kazuo, Y.
1(show)Keeble, D. S.
1(show)Khashei, F.
1(show)Klein, A.
1(show)Klein, M. L.
1(show)Koverga, V. A.
1(show)Kruse, H.
1(show)Kulkarni, M.
1(show)Lapi, A.
1(show)Leonelli, F.
1(show)Lindner, J.
1(show)Lodeiro, L.
1(show)López-Arbeloa, I.
1(show)López-Lago, E.
1(show)Macchieraldo, R.
1(show)MacFarlane, D. R.
1(show)Mangiapia, G.
1(show)Manzano, H.
1(show)Marekha, B. A.
1(show)Mariani, A.
1(show)Martens, J.
1(show)Martínez-Haya, B.
1(show)Martins, V. L.
1(show)Mathon, O.
1(show)Matthewman, E. L.
1(show)Matthews, R. P.
1(show)Mckeever-Willis, M.
1(show)Melissas, V. S.
1(show)Miannay, F.-A.
1(show)Milovanović, B.
1(show)Montagna, M.
1(show)Moosavi, F.
1(show)Moosavi, M.
1(show)Moradi, M.
1(show)Moulin, J.-F.
1(show)Mukherjee, A.
1(show)Namvar, S.
1(show)Newcomb, K.
1(show)Nibbering, E. T. J.
1(show)Olivi, L.
1(show)Oomens, J.
1(show)Ormazábal-Toledo, R.
1(show)Ottaviani, C.
1(show)Pagliai, M.
1(show)Papaiconomou, N.
1(show)Papavasileiou, K. D.
1(show)Peristeras, L. D.
1(show)Perlt, E.
1(show)Petkovic, M.
1(show)Pinho, S. P.
1(show)Plechkova, N. V.
1(show)Puglisi, A.
1(show)Rai, N.
1(show)Ramondo, F.
1(show)Ramzan, M.
1(show)Ray, P.
1(show)Ribeiro, M. C. C.
1(show)Robalo, J. R.
1(show)Roos, A. H.
1(show)Roos, E.
1(show)Rozas-Castro, N.
1(show)Saija, F.
1(show)Salma, U.
1(show)Sanchez-Ramirez, N.
1(show)Satpathi, S.
1(show)Scarbath-Evers, L. K.
1(show)Scarpellini, E.
1(show)Schiemann, O.
1(show)Seddon, K. R.
1(show)Sedghamiz, E.
1(show)Sessa, F.
1(show)Smortsova, Y.
1(show)Spicher, S.
1(show)Stanković, I. M.
1(show)Stanojević, A.
1(show)Takis, P. G.
1(show)Tiwari, S. P.
1(show)Torresi, R. M.
1(show)Träger, J.
1(show)Troganis, A. N.
1(show)Trusso, S.
1(show)Turmine, M.
1(show)Usula, M.
1(show)Vahid, A.
1(show)Verde, A. V.
1(show)Vilčiauskas, L.
1(show)von Domaros, M.
1(show)Weber, C. C.
1(show)Weber, H.
1(show)Welsh, I. D.
1(show)Yadav, V. K.
1(show)Yalcin, D.
1(show)Zec, N.
1(show)Zheludkevich, M. L.

— Journal List —

Only showing results in journal “Phys. Chem. Chem. Phys.”. Show all citations.

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The 79 articles shown above were published in 1 different journals.

CitationsJournal Name
79(show)Phys. Chem. Chem. Phys.