On simulations of complex interfaces: Molecular dynamics simulations of stationary phases (English)
- New search for: Hall, K.
- New search for: Hall, K.
- New search for: Ashtari, M.
- New search for: Cann, N. M.
In:
The journal of chemical physics
;
136
, 11
; 114705-114706
;
2012
-
ISSN:
- Article (Journal) / Print
-
Title:On simulations of complex interfaces: Molecular dynamics simulations of stationary phases
-
Contributors:
-
Published in:The journal of chemical physics ; 136, 11 ; 114705-114706
-
Publisher:
- New search for: AIP
-
Place of publication:Melville, NY
-
Publication date:2012
-
ISSN:
-
ZDBID:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 35.10
- Further information on Basic classification
-
Keywords:
-
Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 136, Issue 11
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 111101
-
Communication: Hybrid femtosecond/picosecond rotational coherent anti-Stokes Raman scattering thermometry using a narrowband time-asymmetric probe pulseStauffer, Hans U. et al. | 2012
- 111102
-
Communication: Impact of inertia on biased Brownian transport in confined geometriesMartens, S. et al. | 2012
- 111103
-
Communication: Spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: A measure for the coupling contributionMu¨ck, Leonie Anna et al. | 2012
- 114101
-
Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymerLacivita, Valentina et al. | 2012
- 114102
-
Effect of discontinuities in Kohn-Sham-based chemical reactivity theoryHellgren, Maria et al. | 2012
- 114103
-
Diffusion in one-dimensional channels with zero-mean time-periodic tilting forcesMun~oz-Gutie´rrez, E. et al. | 2012
- 114104
-
Shape fluctuation-induced dynamic hysteresisDas, Moupriya et al. | 2012
- 114105
-
Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decompositionCa´rsky, Petr et al. | 2012
- 114106
-
Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equationIshizuka, R. et al. | 2012
-
Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and KrJensen, Frank et al. | 2012
- 114108
-
Dynamical mean-field theory for molecules and nanostructuresTurkowski, Volodymyr et al. | 2012
- 114109
-
Pattern formation from consistent dynamical closures of uniaxial nematic liquid crystalsHi´jar, Humberto et al. | 2012
- 114110
-
On the use of effective core potentials in the calculation of magnetic properties, such as magnetizabilites and magnetic shieldingsvan Wu¨llen, Christoph et al. | 2012
- 114111
-
Kinetic energy release in fragmentation processes following electron emission: A time-dependent approachChiang, Ying-Chih et al. | 2012
- 114112
-
Ewald mesh method for quantum mechanical calculationsChang, Chun-Min et al. | 2012
- 114113
-
Observable quasi-bound states of the H2 moleculeSelg, Matti et al. | 2012
- 114114
-
Enhanced Wang Landau sampling of adsorbed protein conformationsRadhakrishna, Mithun et al. | 2012
- 114201
-
Employing a cylindrical single crystal in gas-surface dynamicsHahn, Christine et al. | 2012
- 114202
-
Infrared/ultraviolet quadruple resonance spectroscopy to investigate structures of electronically excited statesWeiler, M. et al. | 2012
- 114301
-
Multipodal coordination of a tetracarboxylic crown ether with NH4+: A vibrational spectroscopy and computational studyHurtado, Paola et al. | 2012
- 114302
-
Transition dipole moments between the low-lying g,u(+/-) states of the Rb2 and Cs2 moleculesAllouche, Abdul-Rahman et al. | 2012
- 114303
-
Inter-channel effects in monosolvated atomic iodide cluster anion detachment: Correlation of the anisotropy parameter with solvent dipole momentMbaiwa, Foster et al. | 2012
- 114304
-
Excited states and electronic spectra of annulated dinuclear free-base phthalocyanines: A theoretical study on near-infrared-absorbing dyesFukuda, Ryoichi et al. | 2012
- 114305
-
Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomersWu, Wenpeng et al. | 2012
- 114306
-
Shell models of two-dimensional Coulomb crystals: Assessment and comparison with the three-dimensional caseCioslowski, Jerzy et al. | 2012
- 114307
-
Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reactionSong, Hongwei et al. | 2012
- 114308
-
Excited Li and Na in Hen: Influence of the dimer potential energy curvesDell'Angelo, David et al. | 2012
- 114309
-
Optical Stark spectroscopy of the 206 A~1A''-X~1A' band of chloro-methylene, HCClSteimle, Timothy C. et al. | 2012
- 114310
-
Quantum state-to-state dynamics for the quenching process of Br(2P1/2) + H2(viXie, Changjian et al. | 2012
- 114311
-
Electron scattering by methanol and ethanol: A joint theoretical-experimental investigationLee, M.-T. et al. | 2012
- 114312
-
A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation theoryViegas, Lui´s P. et al. | 2012
- 114313
-
Experimental studies of the NaCs 530 and 1(a)3+ statesAshman, S. et al. | 2012
- 114501
-
Fourier transform infrared isotopic study of ZnC3: Identification of the 1(a') modeBejjani, Micheline et al. | 2012
- 114502
-
Dielectric spectra broadening as the signature of dipole-matrix interaction. I. Water in nonionic solutionsLevy, Evgeniya et al. | 2012
- 114503
-
Dielectric spectra broadening as the signature of dipole-matrix interaction. II. Water in ionic solutionsLevy, Evgeniya et al. | 2012
- 114504
-
1H NMR relaxation in glycerol solutions of nitroxide radicals: Effects of translational and rotational dynamicsKruk, D. et al. | 2012
- 114505
-
Structural changes of Pd13 upon charging and oxidation/reductionReveles, J. Ulises et al. | 2012
- 114506
-
Fluid transport in nanochannels induced by temperature gradientsLiu, Chong et al. | 2012
- 114507
-
A transferable ab initio based force field for aqueous ionsTazi, Sami et al. | 2012
- 114508
-
The dispersive behavior of collective excitations in fluids: An experimental test for the generalized collective modes theoryBencivenga, F. et al. | 2012
- 114509
-
A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixturesBankura, Arindam et al. | 2012
- 114510
-
The effect of pressure on the hydration structure around hydrophobic solute: A molecular dynamics simulation studySarma, Rahul et al. | 2012
- 114511
-
Ab initio parameterization of an all-atom polarizable and dissociable force field for waterPinilla, Carlos et al. | 2012
- 114512
-
The optical activity of carvone: A theoretical and experimental investigationLambert, Jason et al. | 2012
- 114513
-
Formation and phase transitions of methane hydrates under dynamic loadings: Compression rate dependent kineticsChen, Jing-Yin et al. | 2012
- 114701
-
Hydrogen fluoride adsorption and reaction on the -Al2O3(0001) surface: A density functional theory studyQuan, Jie-Li et al. | 2012
- 114702
-
Explicit all-atom modeling of realistically sized ligand-capped nanocrystalsKaushik, Ananth P. et al. | 2012
- 114703
-
Ethanol adsorption on the Si (111) surface: First principles studyGavrilenko, Alexander V. et al. | 2012
- 114704
-
Casimir amplitudes and capillary condensation of near-critical fluids between parallel plates: Renormalized local functional theoryOkamoto, Ryuichi et al. | 2012
- 114705
-
On simulations of complex interfaces: Molecular dynamics simulations of stationary phasesHall, K. et al. | 2012
- 114706
-
Surface properties of the polarizable Baranyai-Kiss water modelKiss, Pe´ter et al. | 2012
- 114707
-
On interfacial tension calculation from the test-area methodology in the grand canonical ensembleMi´guez, J. M. et al. | 2012
- 114708
-
Desorption of C60 upon thermal decomposition of cesium C58 fulleridesUlas, Seyithan et al. | 2012
- 114709
-
Hydration strongly affects the molecular and electronic structure of membrane phospholipidsMashaghi, Alireza et al. | 2012
- 114710
-
Evidence of stable high-temperature Dx-CO intermediates on the Ru(0001) surfaceUeta, Hirokazu et al. | 2012
- 114901
-
Hybrid molecular dynamics simulations of living filamentsCaby, Mathieu et al. | 2012
- 115101
-
From protein denaturant to protectant: Comparative molecular dynamics study of alcohol/protein interactionsShao, Qiang et al. | 2012
- 115102
-
Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systemsHuo, Pengfei et al. | 2012
- 115103
-
Dimethyl sulfoxide induced structural transformations and non-monotonic concentration dependence of conformational fluctuation around active site of lysozymeRoy, Susmita et al. | 2012
- 116101
-
Note: Particle transport through deformable pore geometriesGhosh, Pulak K. et al. | 2012
- 116102
-
Note: Volume errors and equimolar surfacesFloris, Franca Maria et al. | 2012