标题
TRAVIS—A free analyzer for trajectories from molecular simulation
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 16, Pages 164105
出版商
AIP Publishing
发表日期
2020-04-22
DOI
10.1063/5.0005078
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts
- (2019) Tanja Bauer et al. ACS Catalysis
- Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents
- (2019) Martin Brehm et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Elucidation of the Structure and Vibrational Spectroscopy of Synthetic Metaschoepite and Its Dehydration Product
- (2019) Marie C. Kirkegaard et al. INORGANIC CHEMISTRY
- Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation
- (2019) Roberto Macchieraldo et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Microscopic Structural and Dynamic Features in Triphilic Room Temperature Ionic Liquids
- (2019) Fabrizio Lo Celso et al. Frontiers in Chemistry
- Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy‐Storage Devices
- (2019) Timo Stettner et al. ChemSusChem
- Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT
- (2019) Martin Brehm et al. Journal of Chemical Theory and Computation
- Structural analysis of ionic liquids with symmetric and asymmetric fluorinated anions
- (2019) Man Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Existence of dimeric hydroxylamine-O-sulfonic acid: Experimental observations aided by ab initio, DFT, Car-Parrinello and Born – Oppenheimer on the fly dynamics
- (2019) Bipan Dutta et al. CHEMICAL PHYSICS LETTERS
- Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method
- (2019) Sascha Gehrke et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Low-Temperature Phase Transitions of the Ionic Liquid 1-Ethyl-3-methylimidazolium Dicyanamide
- (2019) Kalil Bernardino et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Mesoscale Organization and Dynamics in Binary Ionic Liquid Mixtures
- (2019) Tyler Cosby et al. Journal of Physical Chemistry Letters
- The Role of Charge Transfer in the Formation of Type I Deep Eutectic Solvent-Analogous Ionic Liquid Mixtures
- (2019) Dinis O. Abranches et al. MOLECULES
- Exploring the Dynamics of Bound Water in Nylon Polymers with Terahertz Spectroscopy
- (2019) Hiromichi Hoshina et al. JOURNAL OF PHYSICAL CHEMISTRY B
- High-pressure behavior of 2-hydroxyethylammonium acetate ionic liquid: Experiment and molecular dynamics
- (2019) S. Ghahramani et al. JOURNAL OF SUPERCRITICAL FLUIDS
- Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization
- (2018) Sascha Gehrke et al. CHEMISTRY-A EUROPEAN JOURNAL
- New evidences about conformational equilibrium in ammonium-TFSI ionic liquids: the X-Ray scattering patterns of TMHA- and TMPA-TFSI interpreted with Molecular Dynamics simulations
- (2018) Lorenzo Gontrani et al. CHEMPHYSCHEM
- How to Harvest Grotthuss Diffusion in Protic Ionic Liquid Electrolyte Systems
- (2018) Johannes Ingenmey et al. ChemSusChem
- Mesoscopic structural organization in fluorinated room temperature ionic liquids
- (2018) Fabrizio Lo Celso et al. COMPTES RENDUS CHIMIE
- Structure and lifetimes in ionic liquids and their mixtures
- (2018) Sascha Gehrke et al. FARADAY DISCUSSIONS
- Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods
- (2018) Michael T. Ruggiero et al. FARADAY DISCUSSIONS
- Structure and dynamics of propylammonium nitrate-acetonitrile mixtures: An intricate multi-scale system probed with experimental and theoretical techniques
- (2018) Marco Campetella et al. JOURNAL OF CHEMICAL PHYSICS
- Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate
- (2018) Martin Brehm et al. JOURNAL OF CHEMICAL PHYSICS
- Nanoscale organization in the fluorinated room temperature ionic liquid: Tetraethyl ammonium (trifluoromethanesulfonyl)(nonafluorobutylsulfonyl)imide
- (2018) F. Lo Celso et al. JOURNAL OF CHEMICAL PHYSICS
- Nanostructure of propylammonium nitrate in the presence of poly(ethylene oxide) and halide salts
- (2018) Ryan Stefanovic et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems
- (2018) Hayden Scheiber et al. JOURNAL OF CHEMICAL PHYSICS
- A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes
- (2018) Tuanan C. Lourenço et al. JOURNAL OF CHEMICAL PHYSICS
- Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations
- (2018) Mihajlo Etinski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water
- (2018) Evgenii O. Fetisov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- (2018) Latévi M. Lawson Daku PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Capturing the effect of [PF3(C2F5)3]−vs. [PF6]−, flexible anion vs. rigid, and scaled charge vs. unit on the transport properties of [bmim]+-based ionic liquids: a comparative MD study
- (2018) Mohammad H. Kowsari et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Structure and lifetimes in ionic liquids and their mixtures
- (2018) Sascha Gehrke et al. FARADAY DISCUSSIONS
- Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods
- (2018) Michael T. Ruggiero et al. FARADAY DISCUSSIONS
- An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data
- (2018) Martin Brehm et al. Journal of Chemical Information and Modeling
- Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
- (2018) Svetlana Pylaeva et al. Scientific Reports
- Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
- (2018) Johann Mattiat et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio molecular dynamics simulations of SO 2 solvation in choline chloride/glycerol deep eutectic solvent
- (2017) Alexander Korotkevich et al. FLUID PHASE EQUILIBRIA
- New atomistic model of pyrrole with improved liquid state properties and structure
- (2017) Marina Macchiagodena et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers
- (2017) Martin Brehm et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Infrared Spectroscopy and Born–Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid
- (2017) Maciej Gług et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Globular, Sponge-like to Layer-like Morphological Transition in 1-n-Alkyl-3-methylimidazolium Octylsulfate Ionic Liquid Homologous Series
- (2017) Utkarsh Kapoor et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations
- (2017) Martin Brehm et al. Journal of Physical Chemistry Letters
- Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations
- (2017) Marina Macchiagodena et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study
- (2017) B. Koeppe et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations
- (2017) Marco Campetella et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Deep eutectic solvents: similia similibus solvuntur?
- (2017) Stefan Zahn PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer
- (2017) Xiang-Yang Guo et al. Polymers
- Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase
- (2016) Arne Scherrer et al. JOURNAL OF CHEMICAL PHYSICS
- Liquid Structure of CO2–Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics
- (2016) Quintin R. Sheridan et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics
- (2016) Martin Thomas et al. Journal of Physical Chemistry Letters
- Liquid structure of dibutyl sulfoxide
- (2016) Fabrizio Lo Celso et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Pressure-induced mesoscopic disorder in protic ionic liquids: first computational study
- (2016) A. Mariani et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids
- (2015) Martin Brehm et al. CHEMPHYSCHEM
- Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures
- (2015) Oldamur Hollóczki et al. CHEMPHYSCHEM
- Water Wires in Aqueous Solutions from First-Principles Calculations
- (2015) Gül Bekçioğlu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems
- (2015) Marta L. S. Batista et al. JOURNAL OF PHYSICAL CHEMISTRY B
- SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network
- (2015) Dzmitry S. Firaha et al. JOURNAL OF SOLUTION CHEMISTRY
- Pressure-responsive mesoscopic structures in room temperature ionic liquids
- (2015) Olga Russina et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Voronoi dipole moments for the simulation of bulk phase vibrational spectra
- (2015) Martin Thomas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures
- (2014) Martin Thomas et al. JOURNAL OF CHEMICAL PHYSICS
- How Can a Carbene be Active in an Ionic Liquid?
- (2013) Martin Thomas et al. CHEMISTRY-A EUROPEAN JOURNAL
- Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory
- (2013) Martin Thomas et al. JOURNAL OF CHEMICAL PHYSICS
- Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism
- (2013) A. Scherrer et al. Journal of Chemical Theory and Computation
- Interactions in ionic liquids probed by in situ NMR spectroscopy
- (2013) Ralf Giernoth et al. JOURNAL OF MOLECULAR LIQUIDS
- Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?
- (2013) Oldamur Hollóczki et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Understanding the evaporation of ionic liquids using the example of 1-ethyl-3-methylimidazolium ethylsulfate
- (2013) Friedrich Malberg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computing vibrational spectra from ab initio molecular dynamics
- (2013) Martin Thomas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Optimal calculation of the pair correlation function for an orthorhombic system
- (2013) Kai A. F. Röhrig et al. PHYSICAL REVIEW E
- Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensiveab initioMolecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part
- (2013) Martin Brehm et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate
- (2012) Alfonso S. Pensado et al. CHEMPHYSCHEM
- Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
- (2012) Katharina Wendler et al. Journal of Chemical Theory and Computation
- Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1
- (2012) Martin Brehm et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On the ideality of binary mixtures of ionic liquids
- (2012) Marc Brüssel et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
- (2011) Martin Brehm et al. Journal of Chemical Information and Modeling
- Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations
- (2011) Gerald Mathias et al. Journal of Chemical Theory and Computation
- Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries
- (2011) Gerald Mathias et al. Journal of Chemical Theory and Computation
- MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
- (2011) Naveen Michaud-Agrawal et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Modeling the Infrared and Circular Dichroism Spectroscopy of a Bridged Cyclic Diamide
- (2011) Marie-Pierre Gaigeot et al. JOURNAL OF PHYSICAL CHEMISTRY B
- How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide
- (2011) Miriam Kohagen et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Raman Optical Activity of Methyloxirane Gas and Liquid
- (2011) Jaroslav Šebestík et al. Journal of Physical Chemistry Letters
- Ab initio molecular dynamics simulations of a binary system of ionic liquids
- (2011) Marc Brüssel et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide
- (2010) Miriam Kohagen et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach
- (2010) Hanning Chen et al. Journal of Physical Chemistry C
- VORO++: A three-dimensional Voronoi cell library in C++
- (2009) Chris H. Rycroft CHAOS
- Consistent van der Waals Radii for the Whole Main Group
- (2009) Manjeera Mantina et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
- (2009) Jens Thar et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Covalent radii revisited
- (2008) Beatriz Cordero et al. DALTON TRANSACTIONS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More