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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 “Vibrational Spectra (IR, Raman, VCD, ROA)” 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)


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

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
Spec
.
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
Spec
.
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
Spec
.
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
Uses TRAVIS for RDF, NI, SDF, CDF,
Spec
.
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
Spec
.
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,
Spec
.
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
Spec
.
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
Spec
.
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,
Spec
.
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
Uses TRAVIS for RDF, NI, SDF,
Spec
.
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
Spec
.
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,
Spec
, 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
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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,
Spec
.
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,
Spec
.
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
Spec
.
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
Spec
.
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
Uses TRAVIS for RDF, MSD,
Spec
.
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,
Spec
.
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
Spec
.
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,
Spec
.
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
Spec
.
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
Uses TRAVIS for RDF, SDF,
Spec
.
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
Spec
.
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
Spec
.
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
Uses TRAVIS for RDF, NI, CDF,
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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
Uses TRAVIS for RDF, CDF,
Spec
.
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
Spec
.
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,
Spec
, 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
Uses TRAVIS for RDF, SDF, CDF,
Spec
.
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,
Spec
.
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
Spec
.
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
Uses TRAVIS for RDF, NI, CDF,
Spec
.
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
Uses TRAVIS for RDF, SDF, CDF, MSD,
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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,
Spec
.
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
Spec
.
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 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
Uses TRAVIS for RDF, MSD,
Spec
.
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
Spec
.
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
Spec
.
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
Uses TRAVIS for SDF, CDF,
Spec
.
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
Spec
.
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 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
Spec
.
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,
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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
Spec
.
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,
Spec
.
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,
Spec
.
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,
Spec
.
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
Spec
.
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
Spec
.
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,
Spec
.
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
Spec
.
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,
Spec
.
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
Spec
.
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,
Spec
.
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,
Spec
.
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
Spec
.
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,
Spec
.
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
Spec
.
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,
Spec
, 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
Spec
.
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
Spec
.
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,
Spec
.

— 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.
2(show)Molecules
1(show)Applied Sciences
1(show)Chem. Eng.
1(show)ChemPhysChem
1(show)Commun. Chem
1(show)Comput. Theor. Chem.
1(show)Faraday Discuss.
1(show)Front. Chem.
1(show)Geochim. Cosmochim. Acta
1(show)Hydrogen
1(show)J. Am. Chem. Soc.
1(show) J. Infrared Millim. Terahertz Waves
1(show)J. Solution Chem.
1(show)JACS Au
1(show)Nanoscale
1(show)Nat. Commun.
1(show)Phys. Chem. Miner.
1(show)RSC Adv.
1(show)Spectrochim. Acta A
1(show)Vib. Spectrosc.