Computing vibrational spectra from ab initio molecular dynamics.
about
SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion NetworkGeneralization of the electronic susceptibility for arbitrary molecular geometries.Revisiting the formation of cyclic clusters in liquid ethanol.Femtisecond single-mole infrared spectroscopy of molecular clusters.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.Mapping gas phase dipeptide motions in the far-infrared and terahertz domain.Role of Polar Phonons in the Photo Excited State of Metal Halide PerovskitesProbing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics.Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations.Ab initio molecular dynamics study of hydrogen cleavage by a Lewis base [tBu3P] and a Lewis acid [B(C6F5)3] at the mesoscopic level--dynamics in the solute-solvent molecular clusters.The effect of molecular dynamics sampling on the calculated observable gas-phase structures.Water orientation and hydrogen-bond structure at the fluorite/water interface.Molecular hydrogen solvated in water--A computational study.Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics.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.Machine learning molecular dynamics for the simulation of infrared spectra.Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study.The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation."Divide and conquer" semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems.Kinetic theory for DNA melting with vibrational entropy.Structure, spectroscopy, and dynamics of the phenol-(water)2 cluster at low and high temperatures.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.Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems.The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.High energy conformers of M(+)(APE)(H2O)(0-1)Ar(0-1) clusters revealed by combined IR-PD and DFT-MD anharmonic vibrational spectroscopy.On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters.Simple posterior frequency correction for vibrational spectra from molecular dynamics.Characterizing the local solvation environment of OH(-) in water clusters with AIMD.Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics.Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane
P2860
Q28648308-39CACDA0-C79B-4B2F-84F9-F0AE99B49E83Q30315234-95574EEA-F013-4874-B5AF-BDB6A528B72AQ31113246-AB94DD00-E0F2-4FEC-A7D0-8EAEA4FC6E0FQ34754717-824EE6EE-6D75-4C6C-836A-EFF28CE81454Q36159370-50B77003-0761-4DC8-8B1C-4DD9898BF8A0Q36371871-2407D569-FA6E-4A36-8F6A-A00C09638C21Q37044387-737F6939-6D1B-439C-84E6-1751313D53A8Q38805808-085BB51D-C8DB-45A0-BC4F-AB3BB0CB2362Q39094122-0B8623FB-FB27-4DA2-BED9-8E14B5BA61D7Q39139723-66C7658A-8B4C-49C3-8A76-489A36865257Q39664242-C1711385-5820-4524-84DD-AC9B3AC61B7BQ40068865-BEBF5788-CB01-4508-90B5-0C6CC5217FBDQ40152149-6AC79E73-D1C6-45B2-A3C5-FF8A0C2C8717Q41184039-FFB4501D-40C3-41FC-BD15-2A4EA11F15BCQ41370826-631E16A1-BE8F-44D0-AAB9-FBB4C2008380Q41676157-8E045E9F-F574-4EC5-8673-A84B91150BD2Q45943844-1F05D8D7-2838-4F52-B794-CCB14D8F6272Q46868005-3D2488B6-4EE8-4412-8CF5-65F43A73C389Q47388871-7CD95707-87D9-4381-9D05-A7D138FEB044Q47567836-1094BD64-98B7-49CE-BF47-34BC1B195769Q47592838-FFBAE23B-6DB1-4276-BFF2-F1EF06647DA8Q47743138-552510B8-877C-4AEF-B850-B963B432A92FQ48053568-45795C5B-9F24-4441-9870-F02BA99DA63AQ48655031-0DAF73BE-94C0-4E6E-A66B-302E8076E668Q48886506-41AA9AFE-760F-46C7-95F5-A481D0767309Q50211573-4BCFE775-DAED-449A-A708-349FF031F566Q50470735-5DF859C9-CD3A-4BCD-BFD3-A628824A2CF9Q51146183-B253F372-9D18-4ACD-AB0C-224A6E0A723AQ53104743-C71196AC-D2D7-47F6-9338-4D1D239D20FEQ53243097-AAC9348E-217A-4EC5-9C13-F1680E609151Q53310322-11D87AAA-6E4E-4ABB-B103-263D9CCBD944Q57162819-274F6276-35E6-4A92-B08F-A26D4843F491
P2860
Computing vibrational spectra from ab initio molecular dynamics.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
Computing vibrational spectra from ab initio molecular dynamics.
@en
type
label
Computing vibrational spectra from ab initio molecular dynamics.
@en
prefLabel
Computing vibrational spectra from ab initio molecular dynamics.
@en
P2860
P50
P356
P1476
Computing vibrational spectra from ab initio molecular dynamics.
@en
P2093
Martin Thomas
Reinhold Fligg
P2860
P304
P356
10.1039/C3CP44302G
P407
P577
2013-02-18T00:00:00Z