TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories.
about
SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion NetworkTuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids.Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations.Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study.Computing vibrational spectra from ab initio molecular dynamics.Unscrambling micro-solvation of -COOH and -NH groups in neat dimethyl sulfoxide: insights from 1H-NMR spectroscopy and computational studies.Ionic liquid induced G-quadruplex formation and stabilization: spectroscopic and simulation studies.Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics.Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations.Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.Why are some cyano-based ionic liquids better glucose solvents than water?Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure.Liquid structure of dibutyl sulfoxide.Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(vi) species in the aqueous environment.Probing the effects of the ester functional group, alkyl side chain length and anions on the bulk nanostructure of ionic liquids: a computational study.Interaction and dynamics of ionic liquids based on choline and amino acid anions.Significant cation effects in carbon dioxide-ionic liquid systems.Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide.Voronoi dipole moments for the simulation of bulk phase vibrational spectra.Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid.First examples of organosilica-based ionogels: synthesis and electrochemical behavior.Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures.How can a carbene be active in an ionic liquid?A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships.Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.Structure and lifetimes in ionic liquids and their mixtures.Ab initio molecular dynamics study of Se(iv) species in aqueous environment.Ionic Liquid Induced Band Shift of Titanium Dioxide.Two phosphonium ionic liquids with high Li(+) transport number.Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 - structural and dynamical properties.Understanding the large solubility of lidocaine in 1-n-butyl-3-methylimidazolium based ionic liquids using molecular simulation.Structure and polarization near the Li+ ion in ethylene and propylene carbonates.Studies of structural, dynamical, and interfacial properties of 1-alkyl-3-methylimidazolium iodide ionic liquids by molecular dynamics simulation.Symmetry and dynamics of FHF- anion in vacuum, in CD2Cl2 and in CCl4. Ab initio MD study of fluctuating solvent-solute hydrogen and halogen bonds.Charge Spreading in Deep Eutectic Solvents.X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures.Hydration and self-aggregation of a neutral cosolute from dielectric relaxation spectroscopy and MD simulations: the case of 1,3-dimethylurea.Deep eutectic solvents: similia similibus solvuntur?AGGREGATES: Finding structures in simulation results of solutions.Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems.
P2860
Q28648308-10033A15-A3E6-4ACF-997E-1D7594024CD4Q31100026-369A4BF0-1576-49C5-924C-ADFDEC46DF6DQ36181028-674A0DC7-B403-42A1-9561-826B38F44D80Q36220312-4EBB3205-92E0-4489-9086-FC186B00E3DEQ38082326-D9DF5579-6C04-412B-87E9-9AE6B8EC89F0Q38684776-9FB9B66D-010A-4669-B1E2-CBAD9C8BC165Q38800786-B4D7C3A4-8215-43A0-9EDD-9DC27467C905Q38805808-D5E3A0AB-C6A3-490F-800B-203F19552FEAQ38823815-C04FDB1D-35FA-4976-9BE3-D75C933001FBQ39597895-82CFE4BC-CFC2-4A6E-AC6C-D958BD320CBAQ39648015-0E21A884-8F1F-465A-A2E6-E631E4698285Q39681215-D550919F-A17B-4FF7-957A-5B21E14B37C0Q39724557-FBE8294D-A014-49A5-B74B-621730E694B6Q39764840-9AC6EFA6-6300-4867-8B3E-93BFF0EA6BDBQ39899727-5D5E2123-3AF7-4485-BD65-7B07C79FF451Q40817342-EC1632C3-263D-44DA-B046-EFAE0BCF06FEQ41109740-FC064C80-0589-4418-931E-541E359066A8Q41370826-0957837E-5591-4F1A-8868-82CF703BFDADQ41676157-B9F8CF2F-FA1F-426C-A321-32B41AB99F97Q41710828-9A5EF34D-4C29-4BD8-8BDF-D2EAE0492579Q41855889-4BCC4E78-9346-432D-9909-9641539D6B69Q42617745-EE971C38-5CCF-41FB-91D7-247C262AABD8Q43512268-4BCA8191-EF90-4D0F-A943-0B9FE398D299Q43515810-94811EEA-6CBB-4183-BFE6-AA40324DEF5AQ44833605-5F3BAF45-CA82-4385-AB52-D062BC050ED0Q45067882-FBB30917-B89A-4BC0-88DD-89F1F0DD745FQ46481057-0E4912F7-E259-47D0-8955-31D0BF4E6CC7Q46503638-897BE4B2-04D4-4748-94AA-48F2DAA503D8Q46684666-2247FD6D-215F-49B0-948F-0725DF19C7FBQ47358997-8A6549AD-FE5A-4E52-B856-49D45F95E255Q47584007-297DEAAC-E41B-477E-98A5-18E6E73E35E9Q47816100-64248BA6-4BEE-46B3-8D41-0DBA0F9F67DCQ47961483-6314FB26-E0EC-49D0-A402-456A4C1ADA28Q48053568-7007D3DA-0903-4C89-8387-F97E9006ED4CQ48101071-46FF0DED-5A64-4079-A613-72327A7AB748Q48122114-BC72E7B9-9192-4783-AF50-CDA796FD95C5Q48188653-4ECFC3EB-D998-4181-9292-5CD1C4306100Q48326043-C8DCFEC4-232A-464B-87E1-5EE5B9E2C70DQ48336604-48063008-E740-4DBF-A80D-7B43DF15E874Q48655031-D4630032-7364-4CE6-8BFF-B9330A85D896
P2860
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories.
description
2011 nî lūn-bûn
@nan
2011 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@ast
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@en
type
label
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@ast
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@en
prefLabel
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@ast
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@en
P356
P1476
TRAVIS - a free analyzer and v ...... lecular dynamics trajectories.
@en
P304
P356
10.1021/CI200217W
P577
2011-07-27T00:00:00Z