TRAVIS – Trajectory Analyzer and Visualizer


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 “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

79 citations match the query.  Show continuous list view.

— 2023 —

79 C. Wang, X. Li, L. Liu:
"Combining ab initio and ab initio Molecular Dynamics Simulations to Predict the Complex Refractive Indices of Organic Polymers"
Phys. Chem. Chem. Phys. 2023, 25 (6), 4950–4958.     (DOI 10.1039/D2CP04768C ) ⭳ Bib
Uses TRAVIS for
78 I. Frank:
"Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia"
Hydrogen 2023, 4 (2), 287–294.     (DOI 10.3390/hydrogen4020020 ) ⭳ Bib
Uses TRAVIS for
77 B. Martínez-Haya, J. R. Avilés-Moreno, F. Gámez, J. Martens, J. Oomens, G. Berden:
"A Dynamic Proton Bond: MH+·H2O <-> M·H3O+ Interconversion in Loosely Coordinated Environments"
J. Phys. Chem. Lett. 2023, 14 (5), 1294–1300.     (DOI 10.1021/acs.jpclett.2c03832 ) ⭳ Bib
Uses TRAVIS for
76 A. Malik, H. K. Kashyap:
"Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents"
J. Phys. Chem. B 2023, 127 (11), 2499–2510.     (DOI 10.1021/acs.jpcb.2c07929 ) ⭳ Bib

— 2022 —

75 Y. Yang, J. Cheramy, M. Brehm, Y. Xu:
"Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations"
ChemPhysChem 2022, 23 (11), e202200161.     (DOI 10.1002/cphc.202200161 ) ⭳ Bib
Uses TRAVIS for
74 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,
73 Y.-J. Feng, C. Wang:
"Molecular Vibrational Spectral Simulation Connects Theoretical Cluster Structure Identification and Vibrational Spectral Evidence"
Phys. Chem. Chem. Phys. 2022, 24 (26), 16317–16324.     (DOI 10.1039/D2CP01651F ) ⭳ Bib
Uses TRAVIS for
72 M. T. Peschel, M. Högner, T. Buberl, D. Keefer, R. de Vivie-Riedle, I. Pupeza:
"Sub-Optical-Cycle Light-Matter Energy Transfer in Molecular Vibrational Spectroscopy"
Nat. Commun. 2022, 13, 5897.     (DOI 10.1038/s41467-022-33477-5 ) ⭳ Bib
Uses TRAVIS for
71 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,
70 A. Malik, H. K. Kashyap:
"Solvent Organization around Methane Dissolved in Archetypal Reline and Ethaline Deep Eutectic Solvents As Revealed by AIMD Investigation"
J. Phys. Chem. B 2022, 126 (34), 6472–6482.     (DOI 10.1021/acs.jpcb.2c02406 ) ⭳ Bib
69 J. Ibaceta-Jaña, M. Chugh, A. S. Novikov, H. Mirhosseini, T. D. Kühne, B. Szyszka, M. R. Wagner, R. Muydinov:
"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?"
J. Phys. Chem. C 2022, 126 (38), 16215–16226.     (DOI 10.1021/acs.jpcc.2c02984 ) ⭳ Bib
Uses TRAVIS for
68 F. Yan, K. Mukherjee, M. Maroncelli, H. J. Kim:
"Infrared Spectroscopy of Li+ Solvation in EMImBF4 and in Propylene Carbonate: Ab initio Molecular Dynamics and Experiment"
J. Phys. Chem. B 2022, 126 (46), 9643–9662.     (DOI 10.1021/acs.jpcb.2c06326 ) ⭳ Bib
Uses TRAVIS for RDF,
, NC.
67 R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. T. Lam:
"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt"
JACS Au 2022, 2 (12), 2693–2702.     (DOI 10.1021/jacsau.2c00526 ) ⭳ Bib
Uses TRAVIS for
66 J. R. Avilés-Moreno, F. Gámez, G. Berden, J. Oomens, B. Martínez-Haya:
"Inclusion Complexes of the Macrocycle Nonactin with Benchmark Protonated Amines: Aniline and Serine"
Phys. Chem. Chem. Phys. 2022, 24, 8422–8431.     (DOI 10.1039/D2CP00264G ) ⭳ Bib
Uses TRAVIS for

— 2021 —

65 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
64 F. Gámez, J. R. Avilés-Moreno, G. Berden, J. Oomens, B. Martínez-Haya:
"Proton in the Ring: Spectroscopy and Dynamics of Proton Bonding in Macrocycle Cavities"
Phys. Chem. Chem. Phys. 2021, 23, 21532–21543.     (DOI 10.1039/D1CP03033G ) ⭳ Bib
Uses TRAVIS for
63 M. G. Münst, M. Oncák, M. K. Beyer, C. van der Linde:
"Infrared Spectroscopy of CO3•-(H2O)1,2 and CO4•-(H2O)1,2"
J. Chem. Phys. 2021, 154 (8), 84301.     (DOI 10.1063/5.0038280 ) ⭳ Bib
Uses TRAVIS for
62 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,
61 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,
60 S. Bessam, F. H. Reguig, A. M. Krallafa, B. Martínez-Haya:
"Dynamics of Coordination of H3O+ and NH4+ in Crown Ether Cavities"
Phys. Chem. Chem. Phys. 2021, 23 (14), 8633–8640.     (DOI 10.1039/D1CP00575H ) ⭳ Bib
Uses TRAVIS for
59 G. Cassone, S. Trusso, J. Sponer, F. Saija:
"Electric Field and Temperature Effects on the ab initio Spectroscopy of Liquid Methanol"
Applied Sciences 2021, 11 (12), 5457.     (DOI 10.3390/app11125457 ) ⭳ Bib
Uses TRAVIS for
58 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
57 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,
56 P. B. Ganta, O. Kühn, A. A. Ahmed:
"Ab initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite"
Molecules 2021, 26 (1), 160.     (DOI 10.3390/molecules26010160 ) ⭳ Bib
Uses TRAVIS for
55 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,
54 W. Pietrus, R. Kurczab, R. Kafel, E. Machalska, J. Kalinowska-Tluscik, A. Hogendorf, M. Zylewski, M. Baranska, A. J. Bojarski:
"How Can Fluorine Directly and Indirectly Affect the Hydrogen Bonding in Molecular Systems? – A Case Study for Monofluoroanilines"
Spectrochim. Acta A 2021, 252, 119536.     (DOI 10.1016/j.saa.2021.119536 ) ⭳ Bib
Uses TRAVIS for
53 M. Stasiulewicz, A. Panuszko, M. Śmiechowski, P. Bruździak, P. Maszota, J. Stangret:
"Effect of Urea and Glycine Betaine on the Hydration Sphere of Model Molecules for the Surface Features of Proteins"
J. Mol. Liq. 2021, 324, 115090.     (DOI 10.1016/j.molliq.2020.115090 ) ⭳ Bib

— 2020 —

52 S. Li, J.-D. Chai:
"TAO-DFT-Based ab initio Molecular Dynamics"
Front. Chem. 2020, 8.     (DOI 10.3389/fchem.2020.589432 ) ⭳ Bib
Uses TRAVIS for
51 C. Apostolidou:
"Vibrational Spectra of the OH Radical in Water: ab initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals"
Adv. Theory Simul. 2020, 3 (12), 2000174.     (DOI 10.1002/adts.202000174 ) ⭳ Bib
Uses TRAVIS for
50 L. M. L. Daku:
"Spin-State Dependence of the Structural and Vibrational Properties of Solvated Iron(II) Polypyridyl Complexes from Aimd Simulations: III. [Fe(TPEn)]Cl2 in Acetonitrile"
RSC Adv. 2020, 10 (71), 43343–43357.     (DOI 10.1039/D0RA09499D ) ⭳ Bib
49 Z. Jamshidi, O. V. Lushchikova, J. M. Bakker, L. Visscher:
"Not Completely Innocent: How Argon Binding Perturbs Cationic Copper Clusters"
J. Phys. Chem. A 2020, 124 (43), 9004–9010.     (DOI 10.1021/acs.jpca.0c07771 ) ⭳ Bib
Uses TRAVIS for
48 H. J. Zeng, T. Khuu, S. D. Chambreau, J. A. Boatz, G. L. Vaghjiani, M. A. Johnson:
"Ionic Liquid Clusters Generated from Electrospray Thrusters: Cold Ion Spectroscopic Signatures of Size-Dependent Acid–Base Interactions"
J. Phys. Chem. A 2020, 124 (50), 10507–10516.     (DOI 10.1021/acs.jpca.0c07595 ) ⭳ Bib
Uses TRAVIS for
47 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
46 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
45 A. L. Wilson, C. Outeiral, S. E. Dowd, A. J. Doig, P. L. A. Popelier, J. P. Waltho, A. Almond:
"Deconvolution of Conformational Exchange from Raman Spectra of Aqueous RNA Nucleosides"
Commun. Chem 2020, 3 (1), 56.     (DOI 10.1038/s42004-020-0298-x ) ⭳ Bib
Uses TRAVIS for
44 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,
, NC, Order, Sankey, CMat.
43 F. Khorrami, M. H. Kowsari:
"Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions"
J. Phys. Chem. B 2020, 124 (18), 3770–3783.     (DOI 10.1021/acs.jpcb.0c01796 ) ⭳ Bib
42 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,
41 H. Hoshina, T. Kanemura, M. T. Ruggiero:
"Exploring the Dynamics of Bound Water in Nylon Polymers with Terahertz Spectroscopy"
J. Phys. Chem. B 2020, 124 (2), 422–429.     (DOI 10.1021/acs.jpcb.9b10058 ) ⭳ Bib
Uses TRAVIS for

— 2019 —

40 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
39 H. Goel, Z. W. Windom, A. A. Jackson, N. Rai:
"CO2 Sorption in Triethyl(butyl)phosphonium 2-Cyanopyrrolide Ionic Liquid via First Principles Simulations"
J. Mol. Liq. 2019, 292, 111323.     (DOI 10.1016/j.molliq.2019.111323 ) ⭳ Bib
38 B. Dutta, J. Chowdhury:
"Existence of Dimeric Hydroxylamine-O-Sulfonic Acid: Experimental Observations Aided by ab initio, DFT, Car-Parrinello and Born – Oppenheimer on the Fly Dynamics"
Chem. Phys. Lett. 2019, 732, 136645.     (DOI 10.1016/j.cplett.2019.136645 ) ⭳ Bib
Uses TRAVIS for
37 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
36 V. K. Yadav, H. Chakraborty, M. L. Klein, U. V. Waghmare, C. N. R. Rao:
"Defect-Enriched Tunability of Electronic and Charge-Carrier Transport Characteristics of 2D Borocarbonitride (BCN) Monolayers from ab initio Calculations"
Nanoscale 2019, 11 (41), 19398–19407.     (DOI 10.1039/C9NR04096J ) ⭳ Bib
Uses TRAVIS for
35 Y. Zhang, X. Liu, C. Zhang, X. Lu:
"A Combined First Principles and Classical Molecular Dynamics Study of Clay-Soil Organic Matters (SOMS) Interactions"
Geochim. Cosmochim. Acta 2019, 291, 110–125.     (DOI 10.1016/j.gca.2019.12.022 ) ⭳ Bib
Uses TRAVIS for
34 C. Dong, X. Song, J. Zhang, H. Chen, E. J. Meijer, J. Yu:
"Selecting Solvents for Intensification of Thermal Dissociation of Tri-n-octylamine Hydrochloride by Calculating Infrared Spectra from ab initio Molecular Dynamics"
Chem. Eng. 2019, 377, 120120.     (DOI 10.1016/j.cej.2018.10.057 ) ⭳ Bib
Uses TRAVIS for
33 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,
32 M. Brehm, M. Thomas:
"Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT"
J. Chem. Theory Comput. 2019, 15 (7), 3901–3905.     (DOI 10.1021/acs.jctc.9b00512 ) ⭳ Bib
Uses TRAVIS for

— 2018 —

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,
, NC.
30 H. Scheiber, Y. Shi, R. Z. Khaliullin:
"Communication: Compact Orbitals Enable Low-cost Linear-Scaling ab initio Molecular Dynamics for Weakly-Interacting Systems"
J. Chem. Phys. 2018, 148 (23), 231103.     (DOI 10.1063/1.5029939 ) ⭳ Bib
29 M. T. Ruggiero, J. Kölbel, Q. Li, J. A. Zeitler:
"Predicting the Structures and Associated Phase Transition Mechanisms in Disordered Crystals via a Combination of Experimental and Theoretical Methods"
Faraday Discuss. 2018, 211, 425–439.     (DOI 10.1039/C8FD00042E ) ⭳ Bib
Uses TRAVIS for
28 B. Milovanović, M. Petković, M. Etinski:
"Raman Spectra of Aqueous Uracil Stacked Dimer: First Principle Molecular Dynamics Simulation"
Chem. Phys. Lett. 2018, 713, 15–20.     (DOI 10.1016/j.cplett.2018.10.015 ) ⭳ Bib
Uses TRAVIS for
27 E. O. Fetisov, D. B. Harwood, I.-F. W. Kuo, S. E. E. Warrag, M. C. Kroon, C. J. Peters, J. I. Siepmann:
"First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water"
J. Phys. Chem. B 2018, 122 (3), 1245–1254.     (DOI 10.1021/acs.jpcb.7b10422 ) ⭳ Bib
26 J. Guo, K. D. Hammond:
"Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy"
J. Phys. Chem. C 2018, 122 (11), 6093–6102.     (DOI 10.1021/acs.jpcc.7b12491 ) ⭳ Bib
Uses TRAVIS for
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,
24 J. Guo, K. D. Hammond:
"A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs"
J. Phys. Chem. C 2018, 122 (21), 11345–11354.     (DOI 10.1021/acs.jpcc.7b12530 ) ⭳ Bib
Uses TRAVIS for
23 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,
22 M. Pouvreau, M. Dembowski, S. B. Clark, J. G. Reynolds, K. M. Rosso, G. K. Schenter, C. I. Pearce, A. E. Clark:
"Ab initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing As New Challenges for Elucidating Prenucleation Aluminum Speciation"
J. Phys. Chem. B 2018, 122 (29), 7394–7402.     (DOI 10.1021/acs.jpcb.8b04377 ) ⭳ Bib
Uses TRAVIS for
21 J. Lan, J. Hutter, M. Iannuzzi:
"First-Principles Simulations of an Aqueous CO/Pt(111) Interface"
J. Phys. Chem. C 2018, 122 (42), 24068–24076.     (DOI 10.1021/acs.jpcc.8b05933 ) ⭳ Bib
Uses TRAVIS for
20 W. Zhang, J. Maul, D. Vulpe, P. Z. Moghadam, D. Fairen-Jimenez, D. M. Mittleman, J. A. Zeitler, A. Erba, M. T. Ruggiero:
"Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy"
J. Phys. Chem. C 2018, 122 (48), 27442–27450.     (DOI 10.1021/acs.jpcc.8b08334 ) ⭳ Bib
Uses TRAVIS for
19 J. C. C. Santos, F. R. Negreiros, L. S. Pedroza, G. M. Dalpian, P. B. Miranda:
"Interaction of Water with the Gypsum (010) Surface: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and ab initio Molecular Dynamics"
J. Am. Chem. Soc. 2018, 140 (49), 17141–17152.     (DOI 10.1021/jacs.8b09907 ) ⭳ Bib
Uses TRAVIS for

— 2017 —

18 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,
17 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,
16 G. Cametti, T. Armbruster, J. Hermann, S. Churakov:
"Crystal Structure and Phase Transition in Noelbensonite: A Multi-Methodological Study"
Phys. Chem. Miner. 2017, 44 (7), 485–496.     (DOI 10.1007/s00269-017-0876-3 ) ⭳ Bib
Uses TRAVIS for RDF, NI,
15 S. Luber:
"Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics"
J. Chem. Theory Comput. 2017, 13 (3), 1254–1262.     (DOI 10.1021/acs.jctc.6b00820 ) ⭳ Bib
Uses TRAVIS for
14 M. Brehm, M. Thomas:
"Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations"
J. Phys. Chem. Lett. 2017, 8 (14), 3409–3414.     (DOI 10.1021/acs.jpclett.7b01616 ) ⭳ Bib
Uses TRAVIS for

— 2016 —

13 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,
12 M. Yamaguchi, A. Ohira:
"Ab initio Molecular Dynamics Simulation of Infrared Absorption Spectra of H3O+ and H5O2+ in Nonaqueous Solutions of Trifluoromethanesulfonic Acid Hydrates"
J. Solution Chem. 2016, 45 (11), 1548–1559.     (DOI 10.1007/s10953-016-0503-9 ) ⭳ Bib
Uses TRAVIS for
11 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,
10 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
9 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,
8 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,

— 2015 —

7 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
6 M. Campetella, E. Bodo, R. Caminiti, A. Martino, F. D’Apuzzo, S. Lupi, L. Gontrani:
"Interaction and Dynamics of Ionic Liquids Based on Choline and Amino Acid Anions"
J. Chem. Phys. 2015, 142 (23), 234502.     (DOI 10.1063/1.4922442 ) ⭳ Bib
Uses TRAVIS for SDF,
5 Y. Crespo, A. Hassanali:
"Unveiling the Janus-Like Properties of OH–"
J. Phys. Chem. Lett. 2015, 6 (2), 272–278.     (DOI 10.1021/jz502286b ) ⭳ Bib
Uses TRAVIS for

— 2014 —

4 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,
, NC.
3 S. Luber, M. Iannuzzi, J. Hutter:
"Raman Spectra from ab initio Molecular Dynamics and Its Application to Liquid S-Methyloxirane"
J. Chem. Phys. 2014, 141 (9), 94503.     (DOI 10.1063/1.4894425 ) ⭳ Bib
Uses TRAVIS for
2 S. Luber:
"Local Electric Dipole Moments for Periodic Systems via Density Functional Theory Embedding"
J. Chem. Phys. 2014, 141 (23), 234110.     (DOI 10.1063/1.4903828 ) ⭳ Bib
Uses TRAVIS for

— 2013 —

1 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,

— Author List —

Only showing work with “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

235 different authors contributed to the 79 articles shown above.

Citations ↓ A–ZAuthor Name ↓ A–Z
11(show)Kirchner, B.
8(show)Brehm, M.
8(show)Thomas, M.
5(show)Martínez-Haya, B.
4(show)Avilés-Moreno, J. R.
4(show)Berden, G.
4(show)Gámez, F.
4(show)Luber, S.
4(show)Oomens, J.
4(show)Ruggiero, M. T.
3(show)Elfgen, R.
3(show)Etinski, M.
3(show)Hollóczki, O.
3(show)Zeitler, J. A.
2(show)Blasius, J.
2(show)Cassone, G.
2(show)Guo, J.
2(show)Hammond, K. D.
2(show)Hutter, J.
2(show)Iannuzzi, M.
2(show)Kashyap, H. K.
2(show)Khorrami, F.
2(show)Klein, M. L.
2(show)Kowsari, M. H.
2(show)Lawson Daku, L. M.
2(show)Malik, A.
2(show)Martens, J.
2(show)Milovanović, B.
2(show)Ohira, A.
2(show)Petković, M.
2(show)Reckien, W.
2(show)Saija, F.
2(show)Sponer, J.
2(show)Trusso, S.
2(show)Wang, C.
2(show)Yadav, V. K.
2(show)Yamaguchi, M.
1(show)Ahmed, A. A.
1(show)Almond, A.
1(show)Apostolidou, C.
1(show)Armbruster, T.
1(show)Bahr, L.
1(show)Bakker, J. M.
1(show)Banerjee, S.
1(show)Baranska, M.
1(show)Bessam, S.
1(show)Beyer, M. K.
1(show)Boatz, J. A.
1(show)Bodo, E.
1(show)Bojarski, A. J.
1(show)Bruździak, P.
1(show)Bryantsev, V.
1(show)Buberl, T.
1(show)Cametti, G.
1(show)Caminiti, R.
1(show)Campetella, M.
1(show)Chahal, R.
1(show)Chai, J.-D.
1(show)Chakraborty, H.
1(show)Chambreau, S. D.
1(show)Chowdhury, J.
1(show)Chugh, M.
1(show)Churakov, S.
1(show)Chen, H.
1(show)Cheramy, J.
1(show)Clark, A. E.
1(show)Clark, S. B.
1(show)Contreras, R.
1(show)Crespo, Y.
1(show)Daku, L. M. L.
1(show)Dalpian, G. M.
1(show)de Vivie-Riedle, R.
1(show)Dembowski, M.
1(show)Doig, A. J.
1(show)Dong, C.
1(show)Dowd, S. E.
1(show)Drużbicki, K.
1(show)Dutta, B.
1(show)D’Apuzzo, F.
1(show)Ensing, B.
1(show)Erba, A.
1(show)Esser, L.
1(show)Fairen-Jimenez, D.
1(show)Fligg, R.
1(show)Frank, E. S.
1(show)Frank, I.
1(show)Ganta, P. B.
1(show)Goel, H.
1(show)Gontrani, L.
1(show)Grassian, V. H.
1(show)Greaves, T. L.
1(show)Gritcan, I.
1(show)Harwood, D. B.
1(show)Hassan, I.
1(show)Hassanali, A.
1(show)Högner, M.
1(show)Hogendorf, A.
1(show)Hoshina, H.
1(show)Huang, L.
1(show)Ibaceta-Jaña, J.
1(show)Imhof, P.
1(show)Feng, Y.-J.
1(show)Ferraro, F.
1(show)Fetisov, E. O.
1(show)Firaha, D. S.
1(show)Hermann, J.
1(show)Gehrke, S.
1(show)Jackson, A. A.
1(show)Jamshidi, Z.
1(show)Johnson, M. A.
1(show)Jun, S. P.
1(show)Kafel, R.
1(show)Kalinowska-Tluscik, J.
1(show)Kanemura, T.
1(show)Kearns, F. L.
1(show)Kelemen, Z.
1(show)Khaliullin, R. Z.
1(show)Khuu, T.
1(show)Kim, H. J.
1(show)Keefer, D.
1(show)Kiefer, J.
1(show)Kojić, M.
1(show)Kölbel, J.
1(show)Kopp, W. A.
1(show)Korth, M.
1(show)Koß, H.-J.
1(show)Krallafa, A. M.
1(show)Kroon, M. C.
1(show)Kühn, O.
1(show)Kühne, T. D.
1(show)Kuo, I.-F. W.
1(show)Kurczab, R.
1(show)Lam, S. T.
1(show)Lan, J.
1(show)Leonhard, K.
1(show)Li, Q.
1(show)Li, S.
1(show)Li, X.
1(show)Liu, L.
1(show)Liu, X.
1(show)Lodeiro, L.
1(show)Lu, X.
1(show)Łuczyńska, K.
1(show)Lupi, S.
1(show)Lushchikova, O. V.
1(show)Macchieraldo, R.
1(show)Machalska, E.
1(show)Maroncelli, M.
1(show)Martino, A.
1(show)Maszota, P.
1(show)Matthewman, E. L.
1(show)Maul, J.
1(show)Mckeever-Willis, M.
1(show)Miranda, P. B.
1(show)Mirhosseini, H.
1(show)Mittleman, D. M.
1(show)Meijer, E. J.
1(show)Moghadam, P. Z.
1(show)Mukherjee, K.
1(show)Münst, M. G.
1(show)Muydinov, R.
1(show)Negreiros, F. R.
1(show)Noack, K.
1(show)Novikov, A. S.
1(show)Nyulászi, L.
1(show)Oncák, M.
1(show)Ormazábal-Toledo, R.
1(show)Outeiral, C.
1(show)Pałka, N.
1(show)Panuszko, A.
1(show)Pasinszki, T.
1(show)Pearce, C. I.
1(show)Pedroza, L. S.
1(show)Penna, T. C.
1(show)Perlt, E.
1(show)Peschel, M. T.
1(show)Peters, C. J.
1(show)Pietrus, W.
1(show)Popelier, P. L. A.
1(show)Pouvreau, M.
1(show)Pupeza, I.
1(show)Rai, N.
1(show)Rao, C. N. R.
1(show)Reynolds, J. G.
1(show)Riahi, S.
1(show)Ribeiro, M. C. C.
1(show)Reguig, F. H.
1(show)Rosso, K. M.
1(show)Roy, S.
1(show)Rozas-Castro, N.
1(show)Runka, T.
1(show)Santos, J. C. C.
1(show)Schröder, C.
1(show)Schenter, G. K.
1(show)Scheiber, H.
1(show)Shi, Y.
1(show)Siepmann, J. I.
1(show)Śmiechowski, M.
1(show)Song, X.
1(show)Stangret, J.
1(show)Stasiulewicz, M.
1(show)Suarez, E.
1(show)Szabadi, A.
1(show)Szyszka, B.
1(show)Taherivardanjani, S.
1(show)Tobias, D. J.
1(show)Vaghjiani, G. L.
1(show)van der Linde, C.
1(show)Visscher, L.
1(show)Vöhringer, P.
1(show)Vulpe, D.
1(show)Wagner, M. R.
1(show)Waghmare, U. V.
1(show)Waltho, J. P.
1(show)Warrag, S. E. E.
1(show)Weber, C. C.
1(show)Weber, H.
1(show)Welsh, I. D.
1(show)Węsicki, J.
1(show)Wilson, A. L.
1(show)Windom, Z. W.
1(show)Wöhl, J.
1(show)Woodcock, H. L.
1(show)Xu, Y.
1(show)Yalcin, D.
1(show)Yan, F.
1(show)Yang, Y.
1(show)Yevlakhovych, I.
1(show)Yu, J.
1(show)Zeng, H. J.
1(show)Zhang, C.
1(show)Zhang, J.
1(show)Zhang, W.
1(show)Zhang, Y.
1(show)Zylewski, M.

— Journal List —

Only showing work with “Vibrational Spectra (IR, Raman, VCD, ROA)” from TRAVIS. Show all citations.

Go to Article List, go to Author List.

The 79 articles shown above were published in 30 different journals.

CitationsJournal Name
15(show)Phys. Chem. Chem. Phys.
10(show)J. Chem. Phys.
8(show)J. Phys. Chem. B
5(show)J. Phys. Chem. C
5(show)J. Phys. Chem. Lett.
4(show)J. Phys. Chem. A
3(show)Adv. Theory Simul.
3(show)J. Chem. Theory Comput.
3(show)J. Mol. Liq.
2(show)Chem. Phys. Lett.
1(show)Applied Sciences
1(show)Chem. Eng.
1(show)Commun. Chem
1(show)Comput. Theor. Chem.
1(show)Faraday Discuss.
1(show)Front. Chem.
1(show)Geochim. Cosmochim. Acta
1(show)J. Am. Chem. Soc.
1(show) J. Infrared Millim. Terahertz Waves
1(show)J. Solution Chem.
1(show)JACS Au
1(show)Nat. Commun.
1(show)Phys. Chem. Miner.
1(show)RSC Adv.
1(show)Spectrochim. Acta A
1(show)Vib. Spectrosc.