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Chemical reviews, ISSN 0009-2665, 08/2017, Volume 117, Issue 16, pp. 10694 - 10725
.... Recent progress in theory and molecular dynamics simulations as well as in ultrafast vibrational spectroscopy has led to new and detailed insight into fluctuations of water structure, elementary... 
PROTEIN HYDRATION | MOLECULAR-DYNAMICS | HYDROGEN-BOND DYNAMICS | NEUTRON-SCATTERING | X-RAY-SCATTERING | ANALYZING ION DISTRIBUTIONS | SOLVATION DYNAMICS | B-DNA | EXCITED-STATE DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | ULTRAFAST VIBRATIONAL DYNAMICS | Phospholipids - chemistry | DNA - chemistry | Proteins - chemistry | Molecular Dynamics Simulation | Water - chemistry | Chemical Sciences | Review
Journal Article
Chemical Society reviews, ISSN 1460-4744, 2010, Volume 39, Issue 6, pp. 1936 - 1954
The time dependent response of a polar solvent to a changing charge distribution is studied in solvation dynamics... 
MOLECULAR-DYNAMICS | STOKES SHIFT | PHOTON-ECHO SPECTROSCOPY | PUMP-PROBE SPECTROSCOPY | ORIENTATIONAL RELAXATION | HYDRATION LAYER | COMPUTER-SIMULATION | POLAR-SOLVENTS | ULTRAFAST SOLVATION | CHEMISTRY, MULTIDISCIPLINARY | ELECTRON-TRANSFER REACTIONS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2018, Volume 140, Issue 30, pp. 9466 - 9477
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 04/2007, Volume 111, Issue 13, pp. 2469 - 2474
To study the early time hydrogen-bonding dynamics of chromophore in hydrogen-donating solvents upon photoexcitation, the infrared spectra of the hydrogen-bonded solute... 
EXCITED-STATE | FEMTOSECOND PUMP-PROBE | ELECTRONIC EXCITATION | ANTHRANILIC ACID | SPECTROSCOPY | DENSITY-FUNCTIONAL METHODS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SOLVATION DYNAMICS | BONDED COMPLEXES | CHARGE-TRANSFER
Journal Article
Journal Article
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 10/2012, Volume 8, Issue 10, pp. 3526 - 3535
.... In this article, we report the results from molecular dynamics simulations of Na+ and K+ hydration based on a novel and rigorous strategy designed to overcome the challenges of QM/MM simulations of solvent molecules in the liquid... 
SYSTEM | NEUTRON | THERMODYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | X-RAY | CHEMISTRY, PHYSICAL | ION SOLVATION | POTENTIAL FUNCTIONS | QM/MM | HYDRATION | SCATTERING
Journal Article
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 12/2018, Volume 122, Issue 51, pp. 9806 - 9812
Accurate predictions of the hydration free energy for anions typically has been more challenging than that for cations. Hydrogen bond donation to the anion in... 
TRANSITION | INTRAMOLECULAR INTERACTIONS | THERMODYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COORDINATION | MODEL | FREE-ENERGY | ION HYDRATION | SOLVATION | BINDING | WATER
Journal Article
Journal of physics. Condensed matter, ISSN 1361-648X, 2018, Volume 30, Issue 6, p. 063003
Journal Article
Journal of molecular liquids, ISSN 0167-7322, 2019, Volume 279, pp. 662 - 668
...(trifluromethylsulfonyl)imide ionic liquid (IL) + 1-propanol are calculated from Molecular Dynamics and compared with measured experimental data... 
Ionic liquids | Alcohol | Molecular Dynamics | Binary mixtures | UNITED-ATOM DESCRIPTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | SOLVATION | ALCOHOLS | BINARY-MIXTURES | TRANSFERABLE POTENTIALS | METHYLSULFATE | BIS(TRIFLUOROMETHYLSULFONYL)IMIDE
Journal Article