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 “Number Integrals / Coordination Numbers” from TRAVIS. Show all citations.

Go to Author List, go to Journal List.

Filter by TRAVIS Analyses...

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)

... 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)

110 citations match the query. Show continuous list view.

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— 2023 —

110	A. Triolo, V. V. Chaban, F. Lo Celso, F. Leonelli, M. Vogel, E. Steinrücken, A. D. Giudice, C. Ottaviani, J. A. Kenar, O. Russina: "Oleochemical Carbonates: A Comprehensive Characterization of an Emerging Class of Organic Compounds" J. Mol. Liq. 2023, 369, 120854. (DOI 10.1016/j.molliq.2022.120854 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, SFac, MSD.
109	N. Rivero, M. C. Daza, M. Doerr: "Effect of the CER[NP]:CER[AP] a Ratio on the Structure of a Stratum Corneum Model Lipid Matrix - A Molecular Dynamics Study" Chem. Phys. Lipids 2023, 250, 105259. (DOI 10.1016/j.chemphyslip.2022.105259 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.
108	A. Triolo, F. Lo Celso, O. Russina: "Liquid Structure of a Water-Based, Hydrophobic and Natural Deep Eutectic Solvent: The Case of Thymol-Water. A Molecular Dynamics Study" J. Mol. Liq. 2023, 372, 121151. (DOI 10.1016/j.molliq.2022.121151 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, SFac, CMat.
107	D. S. Tikhonov, V. Scutelnic, D. I. Sharapa, A. A. Krotova, A. V. Dmitrieva, D. A. Obenchain, M. Schnell: "Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) Complexes Determined from IR Spectroscopy and Quantum Chemical Calculations" Struct. Chem. 2023, 34 (1), 203–213. (DOI 10.1007/s11224-022-02053-4 ) ⭳ Bib Uses TRAVIS for NI .
106	Y. Nishimura, H. Nakai: "Species-Selective Nanoreactor Molecular Dynamics Simulations Based on Linear-Scaling Tight-Binding Quantum Chemical Calculations" J. Chem. Phys. 2023, 158 (5), 54106. (DOI 10.1063/5.0132573 ) ⭳ Bib Uses TRAVIS for RDF, NI .
105	E. Sookhaki, A. R. Zolghadr, M. Namazian: "The Effect of Various Partial Atomic Charges on the Bulk and Liquid/Vacuum Interface Properties of Iodobenzene Derivatives at their Melting Points" J. Mol. Graph. Model. 2023, 119, 108400. (DOI 10.1016/j.jmgm.2022.108400 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, MSD.
104	C. Benito, R. Alcalde, M. Atilhan, S. Aparicio: "High-Pressure Properties of Type V Natural Deep Eutectic Solvents: The Case of Menthol : Thymol" J. Mol. Liq. 2023, 376, 121398. (DOI 10.1016/j.molliq.2023.121398 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, SFac, MSD, Voro, Domain.
103	J. L. Trenzado, C. Benito, M. Atilhan, S. Aparicio: "Hydrophobic Deep Eutectic Solvents Based on Cineole and Organic Acids" J. Mol. Liq. 2023, 377, 121322. (DOI 10.1016/j.molliq.2023.121322 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, MSD, RDyn.
102	Y. Su, J. Vekeman, F. S. Brigiano, E. P. Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li, F. Tielens: "A Molecular Understanding of Citrate Adsorption on Calcium Oxalate Polyhydrates" Phys. Chem. Chem. Phys. 2023, 25 (17), 12148–12156. (DOI 10.1039/D2CP04451J ) ⭳ Bib Uses TRAVIS for RDF, NI .
101	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.
100	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.
99	A. Maletta, A. Gutiérrez, P. J. Tan, J. Springstead, S. Aparicio, M. Atilhan: "Separation of Phenolic Compounds from Water by Using Monoterpenoid and Fatty Acid Based Hydrophobic Deep Eutectic Solvents" J. Mol. Liq. 2023, 381, 121806. (DOI 10.1016/j.molliq.2023.121806 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
98	M. Hercigonja, B. Milovanovic, M. Etinski, M. Petkovic: "Decorated Crown Ethers as Selective Ion Traps: Solvent’s Role in Crown’s Preference Towards a Specific Ion" J. Mol. Liq. 2023, 381, 121791. (DOI 10.1016/j.molliq.2023.121791 ) ⭳ Bib Uses TRAVIS for RDF, NI .
97	A. Gutiérrez, A. Maletta, S. Aparicio, M. Atilhan: "A Theoretical Study of Low Concentration Per- and Polyfluoroalkyl Substances (PFAS) Remediation from Wastewater by Novel Hydrophobic Deep Eutectic Solvents (HDES) Extraction Agents" J. Mol. Liq. 2023, 383, 122101. (DOI 10.1016/j.molliq.2023.122101 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CMat.
96	T. Bourke, K. P. Gregory, A. J. Page: "Hofmeister Effects Influence Bulk Nanostructure in a Protic Ionic Liquid" J. Colloid Interface Sci. 2023, 645, 420–428. (DOI 10.1016/j.jcis.2023.04.052 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
95	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.
94	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.
93	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.

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— 2022 —

92	M. Devi, S. Paul: "The Chaotropic Effect of Ions on the Self-Aggregating Propensity of Whitlock's Molecular Tweezers" Phys. Chem. Chem. Phys. 2022, 24 (23), 14452–14471. (DOI 10.1039/D2CP00033D ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
91	X. Liu, A. Mariani, T. Diemant, M. E. D. Pietro, X. Dong, M. Kuenzel, A. Mele, S. Passerini: "Difluorobenzene-Based Locally Concentrated Ionic Liquid Electrolyte Enabling Stable Cycling of Lithium Metal Batteries with Nickel-Rich Cathode" Adv. Energy Mater. 2022, 12 (25), 2200862. (DOI 10.1002/aenm.202200862 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
90	I. Vettori, M. Macchiagodena, M. Pagliai, G. Bassu, E. Fratini, P. Baglioni: "Conformational and Solvent Effects in Structural and Spectroscopic Properties of 2-Hydroxyethyl Methacrylate and Acrylic Acid" J. Mol. Liq. 2022, 360, 119428. (DOI 10.1016/j.molliq.2022.119428 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
89	J. Han, A. Mariani, M. Zarrabeitia, Z. Jusys, R. J. Behm, A. Varzi, S. Passerini: "Zinc-Ion Hybrid Supercapacitors Employing Acetate-Based Water-in-Salt Electrolytes" Small 2022, 18 (31), 2201563. (DOI 10.1002/smll.202201563 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, SFac.
88	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.
87	M. Mohan, N. Kumar, V. V. Goud, B. A. Simmons, K. L. Sale, J. M. Gladden, S. Singh, T. Banerjee: "Effect of Cosolvent on the Solubility of Glucose in Ionic Liquids: Experimental and Molecular Dynamics Simulations" Fluid Phase Equilib. 2022, 562, 113559. (DOI 10.1016/j.fluid.2022.113559 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
86	A. Gutiérrez, S. Rozas, P. Hernando, R. Alcalde, M. Atilhan, S. Aparicio: "A Theoretical Study of CO2 Capture by Highly Hydrophobic Type III Deep Eutectic Solvents" J. Mol. Liq. 2022, 366, 120285. (DOI 10.1016/j.molliq.2022.120285 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
85	L. Dick, T. Stettner, Y. Liu, S. Liu, B. Kirchner, A. Balducci: "Hygroscopic Protic Ionic Liquids As Electrolytes for Electric Double Layer Capacitors" Energy Storage Mater. 2022, 53, 744–753. (DOI 10.1016/j.ensm.2022.09.025 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, MSD, Domain.
84	H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner: "How Do Alternative Amino Acids Behave in Water? A Comparative ab initio Molecular Dynamics Study of Solvated a-Amino Acids and a-Amino Amidines" J. Mol. Liq. 2022, 367, 120282. (DOI 10.1016/j.molliq.2022.120282 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
83	F. Lo Celso, G. Barone, L. Maiuolo, V. Algieri, C. Cretu, P. Calandra: "Dissolution of Nitrones in Alkylphosphates: A Structural Study" J. Mol. Liq. 2022, 367, 120517. (DOI 10.1016/j.molliq.2022.120517 ) ⭳ Bib Uses TRAVIS for RDF, NI .
82	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.
81	N. Aguilar, R. Barros, J. A. Tamayo-Ramos, S. Martel, A. Bol, M. Atilhan, S. Aparicio: "Carbon Nanomaterials with Thymol + Menthol Type V Natural Deep Eutectic Solvent: From Surface Properties to Nano-Venturi Effect through Nanopores" J. Mol. Liq. 2022, 368, 120637. (DOI 10.1016/j.molliq.2022.120637 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.
80	A. Biswas, B. S. Mallik: "Multiple Ensembles of the Hydrogen-Bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN-Probe" ChemPhysChem 2022, 23 (23), e202200497. (DOI 10.1002/cphc.202200497 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
79	T. D. N. Reddy, A. S. Ivanov, D. M. Driscoll, S. Jansone-Popova, D.-E. Jiang: "Atomistic Insights into Structure and Dynamics of Neodymium(III) Complexation with a Bis-Lactam Phenanthroline Ligand in the Organic Phase" ACS Omega 2022, 7 (24), 21317–21324. (DOI 10.1021/acsomega.2c02531 ) ⭳ Bib Uses TRAVIS for RDF, NI .
78	A. Biswas, B. S. Mallik: "Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain Lengths" J. Phys. Chem. B 2022, 126 (29), 5523–5533. (DOI 10.1021/acs.jpcb.2c03561 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, Domain.
77	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.
76	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.
75	V. Koverga, Á. Juhász, D. Dudariev, M. Lebedev, A. Idrissi, P. Jedlovszky: "Local Structure of DMF–Water Mixtures, as Seen from Computer Simulations and Voronoi Analysis" J. Phys. Chem. B 2022, 126 (36), 6964–6978. (DOI 10.1021/acs.jpcb.2c02235 ) ⭳ Bib Uses TRAVIS for RDF, NI .
74	L. Wylie, G. Perli, J. Avila, S. Livi, J. Duchet-Rumeau, M. C. Gomes, A. Padua: "Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids" J. Phys. Chem. B 2022, 126 (47), 9901–9910. (DOI 10.1021/acs.jpcb.2c06630 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
73	F. Dorchies, A. Serva, D. Crevel, J. D. Freitas, N. Kostopoulos, M. Robert, O. Sel, M. Salanne, A. Grimaud: "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions" J. Am. Chem. Soc. 2022, 144 (49), 22734–22746. (DOI 10.1021/jacs.2c10764 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.
72	X. Liu, A. Mariani, M. Zarrabeitia, M. E. D. Pietro, X. Dong, G. A. Elia, A. Mele, S. Passerini: "Effect of Organic Cations in Locally Concentrated Ionic Liquid Electrolytes on the Electrochemical Performance of Lithium Metal Batteries" Energy Storage Materials 2022, 44, 370–378. (DOI 10.1016/j.ensm.2021.10.034 ) ⭳ Bib Uses TRAVIS for RDF, NI .
71	S. Gómez, N. Rojas-Valencia, T. Giovannini, A. Restrepo, C. Cappelli: "Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution As Revealed by Resonance Raman" Molecules 2022, 27 (2), 442. (DOI 10.3390/molecules27020442 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
70	S. Gómez, F. Egidi, A. Puglisi, T. Giovannini, B. Rossi, C. Cappelli: "Unlocking the Power of Resonance Raman Spectroscopy: The Case of Amides in Aqueous Solution" J. Mol. Liq. 2022, 346, 117841. (DOI 10.1016/j.molliq.2021.117841 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
69	A. Biswas, B. S. Mallik: "Vibrational Spectral Dynamics and Ion-Probe Interactions of the Hydrogen-Bonded Liquids in 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide" Chem. Phys. 2022, 62, 111519. (DOI 10.1016/j.chemphys.2022.111519 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
68	K. Silva, L. A. Silva, A. M. Pereira, L. C. Bastos, J. C. G. Correia, A. Piçarra, L. Bicalho, N. Lima, I. V. Filippova, L. O. Filippov: "Comparison between Etheramine and Amidoamine (N-[3-(Dimethylamino)propyl]dodecanamide) Collectors: Adsorption Mechanisms on Quartz and Hematite Unveiled by Molecular Simulations" Miner. Eng. 2022, 180, 107470. (DOI 10.1016/j.mineng.2022.107470 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.
67	S. Rozas, M. Atilhan, S. Aparicio: "Bulk Liquid Phase and Interfacial Behavior of Cineole – Based Deep Eutectic Solvents with Regard to Carbon Dioxide" J. Mol. Liq. 2022, 353, 118748. (DOI 10.1016/j.molliq.2022.118748 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, DProf.
66	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.
65	Z. Ge, H. Cheng, G. Zhang, L. Wang, Z. Qi: "Mechanism of Extractive Separation of Light Cycle Oil Using a Deep Eutectic Solvent Composed of Tetrabutylphosphonium Bromide and Levulinic Acid" Energy Fuels 2022, 36 (4), 1854–1862. (DOI 10.1021/acs.energyfuels.1c03856 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, DProf.
64	M. Nyepetsi, F. Mbaiwa, O. A. Oyetunji, N. H. de Leeuw: "Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations" ACS Omega 2022, 7 (12), 10212–10224. (DOI 10.1021/acsomega.1c06762 ) ⭳ Bib Uses TRAVIS for RDF, NI , DProf.

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— 2021 —

63	S. Rozas, N. Alomari, S. Aparicio, M. Atilhan: "Nanoscopic Study on Carvone-Terpene Based Natural Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (22), 224702. (DOI 10.1063/5.0074823 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF.
62	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.
61	J. L. Trenzado, S. Rozas, M. N. Caro, M. Atilhan, S. Aparicio: "A Combined Experimental and Theoretical Study on Diglyme + 1-Alkanol Liquid Mixtures" J. Mol. Liq. 2021, 334, 116048. (DOI 10.1016/j.molliq.2021.116048 ) ⭳ Bib Uses TRAVIS for RDF, NI .
60	V. Alizadeh, B. Kirchner: "Molecular Level Insight into the Solvation of Cellulose in Deep Eutectic Solvents" J. Chem. Phys. 2021, 155 (8), 84501. (DOI 10.1063/5.0058333 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD, Voro, Sankey.
59	M. V. Velarde-Salcedo, J. Sánchez-Badillo, M. Gallo, J. López-Lemus: "Excess Chemical Potential of Thiophene in [C4MIm] [BF4, Cl, Br, CH3COO] Ionic Liquids, Determined by Molecular Simulations" RSC Adv. 2021, 11 (47), 29394–29406. (DOI 10.1039/D1RA04615B ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
58	T. C. Lourenço, M. Ebadi, M. Panzer, D. Brandell, L. Costa: "A Molecular Dynamics Study of a Fully Zwitterionic Copolymer/Ionic Liquid-Based Electrolyte: Li+ Transport Mechanisms and Ionic Interactions" J. Comput. Chem. 2021, 42 (23), 1689–1703. (DOI 10.1002/jcc.26706 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD.
57	T. C. Lourenço, L. G. Dias, J. L. F. D. Silva: "Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries" ACS Appl. Energy Mater. 2021, 4 (5), 4444–4458. (DOI 10.1021/acsaem.1c00059 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, MSD.
56	T. Méndez-Morales, Z. Li, M. Salanne: "Computational Screening of the Physical Properties of Water-In-Salt Electrolytes" Batter. Supercaps 2021, 4 (4), 646–652. (DOI 10.1002/batt.202000237 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD, Domain.
55	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.
54	A. Triolo, F. Lo Celso, M. Brehm, V. D. Lisio, O. Russina: "Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization" J. Mol. Liq. 2021, 156, 115750. (DOI 10.1016/j.molliq.2021.115750 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, SFac.
53	V. Alizadeh, L. Esser, B. Kirchner: "How Is CO2 Absorbed into a Deep Eutectic Solvent?" J. Chem. Phys. 2021, 154 (9), 94503. (DOI 10.1063/5.0038093 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, Voro.
52	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.

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— 2020 —

51	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.
50	O. Shayestehpour, S. Zahn: "Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior" J. Phys. Chem. B 2020, 124 (35), 7586–7597. (DOI 10.1021/acs.jpcb.0c03091 ) ⭳ Bib Uses TRAVIS for RDF, NI .
49	A. Triolo, F. Lo Celso, N. V. Plechkova, F. Leonelli, S. Gärtner, D. S. Keeble, O. Russina: "Structure of Anisole Derivatives by Total Neutron and X-Ray Scattering: Evidences of Weak C H⋯O and C H⋯π Interactions in the Liquid State" J. Mol. Liq. 2020, 314, 113795. (DOI 10.1016/j.molliq.2020.113795 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, SFac.
48	F. Chen, L. Zhang, Z. Liu, G. Yu: "Cluster Formation and its Role in the Elimination of Azeotrope of the Acetone–Methanol Mixture by Ionic Liquids" Ind. Eng. Chem. Res. 2020, 59 (29), 13271–13282. (DOI 10.1021/acs.iecr.0c01292 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF.
47	S. F. Ayatollahi, M. Bahrami, M. H. Ghatee, T. Ghaed-Sharaf: "Simulating the Effect of Anion on Spreading of Nanodroplet and the Monolayer Behavior of Quaternary Ammonium-Based Ionic Liquids on Li(100) and Li(110) Metal Facets" Ind. Eng. Chem. Res. 2020, 59 (37), 16258–16272. (DOI 10.1021/acs.iecr.0c02442 ) ⭳ Bib Uses TRAVIS for RDF, NI , MSD.
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	V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner: "Are there Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from ab initio Molecular Dynamics" J. Phys. Chem. B 2020, 124 (34), 7433–7443. (DOI 10.1021/acs.jpcb.0c04844 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
44	L. Maritsa, A. Bol, S. Aparicio: "Densification and Tribofilm Formation in Hydrocarbon Nanofluids Induced by MoS2 Nanotubes" J. Mol. Liq. 2020, 311, 113291. (DOI 10.1016/j.molliq.2020.113291 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
43	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.
42	M. H. Dokoohaki, A. R. Zolghadr, A. Klein: "Impact of the Chemical Structure on the Distribution of Neuroprotective N-Alkyl-9H-carbazoles at Octanol/Water Interfaces" New J. Chem. 2020, 44 (4), 1211–1220. (DOI 10.1039/C9NJ04251B ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF, DProf.
41	L. G. Celia-Silva, P. B. Vilela, P. Morgado, E. F. Lucas, L. F. G. Martins, E. J. M. Filipe: "Preaggregation of Asphaltenes in the Presence of Natural Polymers by Molecular Dynamics Simulation" Energy Fuels 2020, 34 (2), 1581–1591. (DOI 10.1021/acs.energyfuels.9b03703 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, Domain.

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— 2019 —

40	D. S. Dudariev, K. O. Logacheva, Y. V. Kolesnik, O. N. Kalugin: "Interparticle interactions and dynamics in BmimBF4 and LiBF4 solutions in propylene carbonate: MD simulation" V. N. Karazin Kharkiv National University Bulletin. Chemical Series 2019, 33, 54–64. (DOI 10.26565/2220-637X-2019-33-04 ) ⭳ Bib Uses TRAVIS for RDF, NI .
39	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.
38	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.
37	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.
36	R. Stefanovic, G. B. Webber, A. J. Page: "Polymer Solvation in Choline Chloride Deep Eutectic Solvents Modulated by the Hydrogen Bond Donor" J. Mol. Liq. 2019, 279, 584–593. (DOI 10.1016/j.molliq.2019.02.004 ) ⭳ Bib Uses TRAVIS for RDF, NI .
35	M. B. Vraneš, S. Papović, A. Idrissi, N. Zec, T. Panaget, J. Ajduković, S. B. Gadžurić: "New Methylpyridinium Ionic Liquids – Influence of the Position of –CH3 Group on Physicochemical and Structural Properties" J. Mol. Liq. 2019, 283, 208–220. (DOI 10.1016/j.molliq.2019.03.075 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF.
34	V. Alizadeh, D. Geller, F. Malberg, P. B. Sánchez, A. A. H. Pádua, B. Kirchner: "Strong Microheterogeneity in Novel Deep Eutectic Solvents" ChemPhysChem 2019, 20 (14), 1786–1792. (DOI 10.1002/cphc.201900307 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF, Domain.
33	A. Mariani, M. Bonomo, S. Passerini: "Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model" Symmetry 2019, 11 (11), 1425. (DOI 10.3390/sym11111425 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, SFac.
32	N. M. Figueiredo, I. V. Voroshylova, V. A. Koverga, E. S. C. Ferreira, M. N. D. S. Cordeiro: "Influence of Alcohols on the Inter-Ion Interactions in Ionic Liquids: A Molecular Dynamics Study" J. Mol. Liq. 2019, 294, 111538. (DOI 10.1016/j.molliq.2019.111538 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
31	T. Giovannini, R. R. Riso, M. Ambrosetti, A. Puglisi, C. Cappelli: "Electronic Transitions for a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles: Linear and Corrected Linear Response Regimes" J. Chem. Phys. 2019, 151 (17), 174104. (DOI 10.1063/1.5121396 ) ⭳ Bib Uses TRAVIS for RDF, NI .
30	M. B. Vraneš, J. J. Panić, A. S. Tot, S. M. Ostojić, D. D. Četojević-Simin, N. Ž. Janković, S. B. Gadžurić: "Synthesis and Thermophysical Characterization of New Biologically Friendly Agmatine-Based Ionic Liquids and Salts by Experimental and Computational Approach" ACS Sustainable Chem. Eng. 2019, 7 (12), 10773–10783. (DOI 10.1021/acssuschemeng.9b01515 ) ⭳ Bib Uses TRAVIS for RDF, NI .
29	V. A. Koverga, Y. Smortsova, F.-A. Miannay, O. N. Kalugin, T. Takamuku, P. Jedlovszky, B. A. Marekha, M. N. D. S. Cordeiro, A. Idrissi: "Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study" J. Phys. Chem. B 2019, 123 (28), 6065–6075. (DOI 10.1021/acs.jpcb.9b03838 ) ⭳ Bib Uses TRAVIS for RDF, NI .

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— 2018 —

28	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.
27	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.
26	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.
25	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.
24	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.
23	L. Gontrani, F. Trequattrini, O. Palumbo, L. Bencivenni, A. Paolone: "New Experimental Evidences Regarding Conformational Equilibrium in Ammonium−bis(trifluoromethanesulfonyl)imide Ionic Liquids" ChemPhysChem 2018, 19 (20), 2776–2781. (DOI 10.1002/cphc.201800442 ) ⭳ Bib Uses TRAVIS for RDF, NI .
22	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.
21	S. L. Waite, H. Li, A. J. Page: "NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents—The Role of the Hydrogen Bond Donor" J. Phys. Chem. B 2018, 122 (15), 4336–4344. (DOI 10.1021/acs.jpcb.8b01508 ) ⭳ Bib Uses TRAVIS for RDF, NI .
20	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.
19	V. Agieienko, C. Hölzl, D. Horinek, R. Buchner: "The Interplay of Methyl-Group Distribution and Hydration Pattern of Isomeric Amphiphilic Osmolytes" J. Phys. Chem. B 2018, 122 (22), 5972–5983. (DOI 10.1021/acs.jpcb.8b01699 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
18	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.
17	U. Kapoor, J. K. Shah: "Molecular Origins of the Apparent Ideal CO2 Solubilities in Binary Ionic Liquid Mixtures" J. Phys. Chem. B 2018, 122 (42), 9763–9774. (DOI 10.1021/acs.jpcb.8b08223 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
16	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.

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— 2017 —

15	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.
14	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.
13	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.
12	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.
11	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.
10	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.
9	A. Korotkevich, D. S. Firaha, A. A. H. Pádua, B. Kirchner: "Ab initio Molecular Dynamics Simulations of SO2 Solvation in Choline Chloride/Glycerol Deep Eutectic Solvent" Fluid Phase Equilib. 2017, 448, 59–68. (DOI 10.1016/j.fluid.2017.03.024 ) ⭳ Bib Uses TRAVIS for RDF, NI .
8	T. P. Pollard, T. L. Beck: "Structure and Polarization near the Li+ Ion in Ethylene and Propylene Carbonates" J. Chem. Phys. 2017, 147 (16), 161710. (DOI 10.1063/1.4992788 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.
7	Z. Pouramini, A. Mohebbi, M. H. Kowsari: "Atomistic Insights into the Thermodynamics, Structure, and Dynamics of Ionic Liquid 1-Hexyl-3-methylimidazolium Hexafluorophosphate via Molecular Dynamics Study" J. Mol. Liq. 2017, 246, 39–47. (DOI 10.1016/j.molliq.2017.09.043 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.
6	J. Noroozi, A. S. Paluch: "Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study" J. Phys. Chem. B 2017, 121 (7), 1660–1674. (DOI 10.1021/acs.jpcb.6b12390 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF, CDF.
5	P. Ray, T. Vogl, A. Balducci, B. Kirchner: "Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids" J. Phys. Chem. B 2017, 121 (20), 5279–5292. (DOI 10.1021/acs.jpcb.7b02636 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.

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— 2015 —

4	E. Bodo: "Lanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of their Coordination Shell" J. Phys. Chem. B 2015, 119 (35), 11833–11838. (DOI 10.1021/acs.jpcb.5b06387 ) ⭳ Bib Uses TRAVIS for RDF, NI , SDF.

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— 2013 —

3	M. Campetella, L. Gontrani, E. Bodo, F. Ceccacci, F. C. Marincola, R. Caminiti: "Conformational Isomerisms and Nano-Aggregation in Substituted Alkylammonium Nitrates Ionic Liquids: An X-Ray and Computational Study of 2-Methoxyethylammonium Nitrate" J. Chem. Phys. 2013, 138 (18), 184506. (DOI 10.1063/1.4803799 ) ⭳ Bib Uses TRAVIS for RDF, NI , SFac.
2	H. Weber, O. Hollóczki, A. S. Pensado, B. Kirchner: "Side Chain Fluorination and Anion Effect on the Structure of 1-Butyl-3-methylimidazolium Ionic Liquids" J. Chem. Phys. 2013, 139 (8), 84502. (DOI 10.1063/1.4818540 ) ⭳ Bib Uses TRAVIS for RDF, NI , CDF.

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— 2012 —

1	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.

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— Author List —

Only showing work with “Number Integrals / Coordination Numbers” from TRAVIS. Show all citations.

Go to Article List, go to Journal List.

341 different authors contributed to the 110 articles shown above.

Citations ↓ A–Z		Author Name ↓ A–Z
17	(show)	Kirchner, B.
10	(show)	Aparicio, S.
9	(show)	Atilhan, M.
6	(show)	Mallik, B. S.
5	(show)	Brehm, M.
5	(show)	Hollóczki, O.
5	(show)	Lo Celso, F.
5	(show)	Mariani, A.
4	(show)	Alizadeh, V.
4	(show)	Biswas, A.
4	(show)	Elfgen, R.
4	(show)	Gontrani, L.
4	(show)	Idrissi, A.
4	(show)	Passerini, S.
4	(show)	Rozas, S.
4	(show)	Russina, O.
4	(show)	Triolo, A.
3	(show)	Balducci, A.
3	(show)	Campetella, M.
3	(show)	Cappelli, C.
3	(show)	Esser, L.
3	(show)	Gutiérrez, A.
3	(show)	Giovannini, T.
3	(show)	Jedlovszky, P.
3	(show)	Kalugin, O. N.
3	(show)	Koverga, V. A.
3	(show)	Malberg, F.
3	(show)	Pádua, A. A. H.
3	(show)	Page, A. J.
3	(show)	Ray, P.
3	(show)	Zahn, S.
2	(show)	Agieienko, V.
2	(show)	Alcalde, R.
2	(show)	Bencivenni, L.
2	(show)	Benito, C.
2	(show)	Blasius, J.
2	(show)	Bodo, E.
2	(show)	Bol, A.
2	(show)	Buchner, R.
2	(show)	Caminiti, R.
2	(show)	Cordeiro, M. N. D. S.
2	(show)	Dong, X.
2	(show)	Etinski, M.
2	(show)	Gadžurić, S. B.
2	(show)	Gómez, S.
2	(show)	Greenbaum, S.
2	(show)	Gurkan, B.
2	(show)	Horinek, D.
2	(show)	Gehrke, S.
2	(show)	Kashyap, H. K.
2	(show)	Kowsari, M. H.
2	(show)	Lawson Daku, L. M.
2	(show)	Leonelli, F.
2	(show)	Liu, X.
2	(show)	Lourenço, T. C.
2	(show)	Macchiagodena, M.
2	(show)	Macchieraldo, R.
2	(show)	Maginn, E. J.
2	(show)	Maletta, A.
2	(show)	Malik, A.
2	(show)	Marekha, B. A.
2	(show)	Mele, A.
2	(show)	Méndez-Morales, T.
2	(show)	Miannay, F.-A.
2	(show)	Moosavi, M.
2	(show)	Pensado, A. S.
2	(show)	Pietro, M. E. D.
2	(show)	Puglisi, A.
2	(show)	Reddy, T. D. N.
2	(show)	Salanne, M.
2	(show)	Sebastiani, D.
2	(show)	Smarsly, B. M.
2	(show)	Smortsova, Y.
2	(show)	Torkzadeh, M.
2	(show)	Trenzado, J. L.
2	(show)	Vraneš, M. B.
2	(show)	Zarrabeitia, M.
2	(show)	Zolghadr, A. R.
1	(show)	Aguilar, N.
1	(show)	Ajduković, J.
1	(show)	Algieri, V.
1	(show)	Alomari, N.
1	(show)	Ambrosetti, M.
1	(show)	Armbruster, T.
1	(show)	Avila, J.
1	(show)	Ayatollahi, S. F.
1	(show)	Baglioni, P.
1	(show)	Bahrami, M.
1	(show)	Banerjee, T.
1	(show)	Barone, G.
1	(show)	Barros, R.
1	(show)	Bassu, G.
1	(show)	Bastos, L. C.
1	(show)	Beck, T. L.
1	(show)	Bhargava, B. L.
1	(show)	Bhattacharyya, S.
1	(show)	Bicalho, L.
1	(show)	Behm, R. J.
1	(show)	Bonomo, M.
1	(show)	Bourke, T.
1	(show)	Brandell, D.
1	(show)	Brigiano, F. S.
1	(show)	Brüssel, M.
1	(show)	Burda, C.
1	(show)	Calandra, P.
1	(show)	Cametti, G.
1	(show)	Capitani, F.
1	(show)	Caro, M. N.
1	(show)	Ceccacci, F.
1	(show)	Celia-Silva, L. G.
1	(show)	Četojević-Simin, D. D.
1	(show)	Chaban, V. V.
1	(show)	Churakov, S.
1	(show)	Chen, F.
1	(show)	Cheng, H.
1	(show)	Clark, R.
1	(show)	Correia, J. C. G.
1	(show)	Cosby, T.
1	(show)	Costa, L.
1	(show)	Cretu, C.
1	(show)	Crevel, D.
1	(show)	Dadmun, M.
1	(show)	Daku, L. M. L.
1	(show)	Daniele, M.
1	(show)	Daza, M. C.
1	(show)	de Freitas, A. A.
1	(show)	de Leeuw, N. H.
1	(show)	Devi, M.
1	(show)	Dhananjay,
1	(show)	Dias, L. G.
1	(show)	Dick, L.
1	(show)	Diemant, T.
1	(show)	Dmitrieva, A. V.
1	(show)	Doerr, M.
1	(show)	Doherty, B.
1	(show)	Dokoohaki, M. H.
1	(show)	Dorchies, F.
1	(show)	Driscoll, D. M.
1	(show)	Duchet-Rumeau, J.
1	(show)	Dudariev, D.
1	(show)	Dudariev, D. S.
1	(show)	Ebadi, M.
1	(show)	Ebrahimi, S.
1	(show)	Elgammal, R. A.
1	(show)	Elia, G. A.
1	(show)	Fasolato, C.
1	(show)	Fraenza, C.
1	(show)	Fratini, E.
1	(show)	Freitas, J. D.
1	(show)	Gallo, M.
1	(show)	Garaga, M. N.
1	(show)	Gärtner, S.
1	(show)	Gladden, J. M.
1	(show)	Goloviznina, K.
1	(show)	Gomes, M. C.
1	(show)	Goud, V. V.
1	(show)	Grimaud, A.
1	(show)	Gregory, K. P.
1	(show)	Han, J.
1	(show)	Haque, M. A.
1	(show)	Hassan, I.
1	(show)	Hauffman, T.
1	(show)	Hölzl, C.
1	(show)	Imhof, P.
1	(show)	Ivanov, A. S.
1	(show)	Ferraro, F.
1	(show)	Ferreira, E. S. C.
1	(show)	Filipe, E. J. M.
1	(show)	Filippov, L. O.
1	(show)	Filippova, I. V.
1	(show)	Firaha, D. S.
1	(show)	Ge, Z.
1	(show)	Geller, D.
1	(show)	Ghaed-Sharaf, T.
1	(show)	Ghahremani, R.
1	(show)	Ghatee, M. H.
1	(show)	Giudice, A. D.
1	(show)	Hercigonja, M.
1	(show)	Hermann, J.
1	(show)	Hernando, P.
1	(show)	Heroux, L.
1	(show)	Hessou, E. P.
1	(show)	Egidi, F.
1	(show)	Figueiredo, N. M.
1	(show)	Janković, N. Ž.
1	(show)	Jansone-Popova, S.
1	(show)	Jiang, D.-E.
1	(show)	Juhász, Á.
1	(show)	Jusys, Z.
1	(show)	Kapoor, U.
1	(show)	Kenar, J. A.
1	(show)	Keeble, D. S.
1	(show)	Klein, A.
1	(show)	Klein, M. L.
1	(show)	Kojić, M.
1	(show)	Kolesnik, Y. V.
1	(show)	Kolodziej, C.
1	(show)	Korotkevich, A.
1	(show)	Kostopoulos, N.
1	(show)	Koverga, V.
1	(show)	Krotova, A. A.
1	(show)	Kuenzel, M.
1	(show)	Kumar, N.
1	(show)	Lebedev, M.
1	(show)	Li, H.
1	(show)	Li, K.
1	(show)	Li, Z.
1	(show)	Lima, N.
1	(show)	Lisio, V. D.
1	(show)	Liu, S.
1	(show)	Liu, Y.
1	(show)	Liu, Z.
1	(show)	Livi, S.
1	(show)	Lee, Y.-Y.
1	(show)	Logacheva, K. O.
1	(show)	Lopes, J. N. C.
1	(show)	López-Lemus, J.
1	(show)	Lucas, E. F.
1	(show)	Lupi, S.
1	(show)	Luzar, A.
1	(show)	Maiuolo, L.
1	(show)	Marincola, F. C.
1	(show)	Maritsa, L.
1	(show)	Martel, S.
1	(show)	Martins, L. F. G.
1	(show)	Mbaiwa, F.
1	(show)	Milovanovic, B.
1	(show)	Milovanović, B.
1	(show)	Mohan, M.
1	(show)	Mohebbi, A.
1	(show)	Montes-Campos, H.
1	(show)	Morgado, P.
1	(show)	Nakai, H.
1	(show)	Namazian, M.
1	(show)	Nikpour, A.
1	(show)	Nishimura, Y.
1	(show)	Niemöller, H.
1	(show)	Noroozi, J.
1	(show)	Nyepetsi, M.
1	(show)	Obenchain, D. A.
1	(show)	Ortuño, M. A.
1	(show)	Ostojić, S. M.
1	(show)	Ottaviani, C.
1	(show)	Oyetunji, O. A.
1	(show)	Padua, A.
1	(show)	Pagliai, M.
1	(show)	Paluch, A. S.
1	(show)	Palumbo, O.
1	(show)	Panaget, T.
1	(show)	Panda, D. K.
1	(show)	Panić, J. J.
1	(show)	Panzer, M.
1	(show)	Paolone, A.
1	(show)	Papović, S.
1	(show)	Paul, S.
1	(show)	Peng, J.
1	(show)	Penley, D.
1	(show)	Pereira, A. M.
1	(show)	Perli, G.
1	(show)	Petkovic, M.
1	(show)	Petković, M.
1	(show)	Piçarra, A.
1	(show)	Plechkova, N. V.
1	(show)	Poe, D.
1	(show)	Pollard, T. P.
1	(show)	Postorino, P.
1	(show)	Pouramini, Z.
1	(show)	Pylaeva, S. A.
1	(show)	Qi, Z.
1	(show)	Raes, M.
1	(show)	Ramzan, M.
1	(show)	Restrepo, A.
1	(show)	Riso, R. R.
1	(show)	Rivero, N.
1	(show)	Robert, M.
1	(show)	Rojas-Valencia, N.
1	(show)	Rossi, B.
1	(show)	Sale, K. L.
1	(show)	Sánchez-Badillo, J.
1	(show)	Sánchez, P. B.
1	(show)	Sangoro, J.
1	(show)	Schnell, M.
1	(show)	Scutelnic, V.
1	(show)	Sel, O.
1	(show)	Serva, A.
1	(show)	Shah, J. K.
1	(show)	Sharapa, D. I.
1	(show)	Shayestehpour, O.
1	(show)	Silva, J. L. F. D.
1	(show)	Silva, K.
1	(show)	Silva, L. A.
1	(show)	Simmons, B. A.
1	(show)	Singh, S.
1	(show)	Shimizu, K.
1	(show)	Sieland, M.
1	(show)	Sookhaki, E.
1	(show)	Sorgeloos, D.
1	(show)	Spittle, S.
1	(show)	Springstead, J.
1	(show)	Squire, H.
1	(show)	Stark, A.
1	(show)	Stettner, T.
1	(show)	Stefanovic, R.
1	(show)	Steinrücken, E.
1	(show)	Su, Y.
1	(show)	Takamuku, T.
1	(show)	Tamayo-Ramos, J. A.
1	(show)	Tan, P. J.
1	(show)	Tikhonov, D. S.
1	(show)	Tielens, F.
1	(show)	Tot, A. S.
1	(show)	Trequattrini, F.
1	(show)	Tuckerman, M.
1	(show)	Tyagi, M.
1	(show)	Varela, L. M.
1	(show)	Varzi, A.
1	(show)	Vekeman, J.
1	(show)	Velarde-Salcedo, M. V.
1	(show)	Vettori, I.
1	(show)	Vilela, P. B.
1	(show)	Voepel, P.
1	(show)	Vogl, T.
1	(show)	Vogel, M.
1	(show)	von Domaros, M.
1	(show)	Voroshylova, I. V.
1	(show)	Waite, S. L.
1	(show)	Wang, L.
1	(show)	Wang, X.
1	(show)	Watanabe, M.
1	(show)	Webber, G. B.
1	(show)	Weber, H.
1	(show)	Welton, T.
1	(show)	Wylie, L.
1	(show)	Yadav, V. K.
1	(show)	Yu, G.
1	(show)	Zawodzinski, T.
1	(show)	Zec, N.
1	(show)	Zhang, G.
1	(show)	Zhang, L.
1	(show)	Zhang, Y.
1	(show)	Zhao, Y.

— Journal List —

Only showing work with “Number Integrals / Coordination Numbers” from TRAVIS. Show all citations.

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The 110 articles shown above were published in 38 different journals.

Citations		Journal Name
27	(show)	J. Mol. Liq.
18	(show)	J. Phys. Chem. B
12	(show)	Phys. Chem. Chem. Phys.
9	(show)	J. Chem. Phys.
3	(show)	ACS Omega
3	(show)	ChemPhysChem
3	(show)	Molecules
2	(show)	Energy Fuels
2	(show)	Fluid Phase Equilib.
2	(show)	Ind. Eng. Chem. Res.
2	(show)	RSC Adv.
1	(show)	ACS Appl. Energy Mater.
1	(show)	ACS Sustainable Chem. Eng.
1	(show)	Adv. Energy Mater.
1	(show)	Adv. Theor. Simul.
1	(show)	Batter. Supercaps
1	(show)	Chem. Eur. J
1	(show)	Chem. Phys.
1	(show)	Chem. Phys. Lipids
1	(show)	Energy Storage Mater.
1	(show)	Energy Storage Materials
1	(show)	Faraday Discuss.
1	(show)	J. Am. Chem. Soc.
1	(show)	J. Chem. Eng. Data
1	(show)	J. Chem. Theory Comput.
1	(show)	J. Colloid Interface Sci.
1	(show)	J. Comput. Chem.
1	(show)	J. Mol. Graph. Model.
1	(show)	Miner. Eng.
1	(show)	Mol. Phys.
1	(show)	Nat. Commun.
1	(show)	New J. Chem.
1	(show)	Phys. Chem. Miner.
1	(show)	Sci. Rep.
1	(show)	Small
1	(show)	Struct. Chem.
1	(show)	Symmetry
1	(show)	V. N. Karazin Kharkiv National University Bulletin. Chemical Series

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... 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)

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Only showing work with “Number Integrals / Coordination Numbers” from TRAVIS. Show all citations.

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