The importance of multipole moments when describing water and hydrated amino acid cluster geometry (Unknown)
- New search for: Shaik, Majeed S.
- New search for: Devereux1, Michael
- New search for: Popelier, Paul L.A.
- New search for: Shaik, Majeed S.
- New search for: Devereux1, Michael
- New search for: Popelier, Paul L.A.
In:
Molecular Physics
;
106
, 12-13
;
1495-1510
;
2008
- Article (Journal) / Electronic Resource
-
Title:The importance of multipole moments when describing water and hydrated amino acid cluster geometry
-
Contributors:
-
Published in:Molecular Physics ; 106, 12-13 ; 1495-1510
-
Publisher:
- New search for: Taylor & Francis Group
-
Publication date:2008-06-20
-
Size:16 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:Unknown
-
Keywords:quantum chemical topology , atoms in molecules , force field , multipole moments , point charge , water , clusters , amino acid , AMBER , CHARMM , OPLS , TAFF , MMFF , TIP4P , ab initio
-
Source:
Table of contents – Volume 106, Issue 12-13
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.
- 1459
-
PrefacePrice, Sarah (Sally) L.Guest editor et al. | 2008
- 1461
-
Spin–spin coupling constants for water polymers and hydronium ion complexes with waterDel Bene, Janet E. / Elguero, José et al. | 2008
- 1473
-
Non-conventional bonding between organic molecules. The ‘halogen bond’ in crystalline systemsGavezzotti, A. et al. | 2008
- 1487
-
PM6 quantum chemical study of the H-bonded and stacked associates of the adenine and thymine DNA bases: The nature of base stackingDanilov, Victor I. / van Mourik, Tanja et al. | 2008
- 1495
-
The importance of multipole moments when describing water and hydrated amino acid cluster geometryShaik, Majeed S. / Devereux1, Michael / Popelier, Paul L.A. et al. | 2008
- 1511
-
The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutaseIllingworth, C.J.R. / Parkes, K.E. / Snell, C.R. / Marti, S. / Moliner, V. / Reynolds, C.A. et al. | 2008
- 1517
-
(Hyper)polarizability of carbon diselenideMaroulis, George et al. | 2008
- 1525
-
Long-range interactions of ytterbium atomsZhang, Peng / Dalgarno, Alexander et al. | 2008
- 1531
-
Dipole oscillator strength distributions, properties and dispersion energies for the dimethyl, diethyl and methyl-propyl ethersKumar, Ashok et al. | 2008
- 1531
-
Dipole oscillator strength distributions, properties and dispersion energies for the dimethyl, diethyl and methyl–propyl ethers1Kumar, Ashok / Meath2, William J. et al. | 2008
- 1545
-
Local polarizabilities and dispersion energy coefficientsWheatley, Richard J. / Lillestolen, Timothy C. et al. | 2008
- 1557
-
Cation–π interaction: to stack or to spreadMishra, Brijesh Kumar / Bajpai, Vivek Kumar / Ramanathan, V. / Gadre, Shridhar R. / Sathyamurthy1, N. et al. | 2008
- 1567
-
DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystalsLeslie, M. et al. | 2008
- 1579
-
A corresponding states principle for physisorption and deviations for quantum fluidsKim, Hye-Young et al. | 2008
- 1579
-
A corresponding states principle for physisorption and deviations for quantum fluids1Kim, Hye-Young / Lueking, Angela D. / Gatica, Silvina M. / Karl Johnson, J. / Cole, Milton W. et al. | 2008
- 1587
-
Van der Waals energy of a 1-dimensional latticeCole, Milton W. / Velegol, Darrell et al. | 2008
- 1597
-
Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent modelsBlumberger, Jochen / Lamoureux, Guillaume et al. | 2008
- 1613
-
Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphiteWalsh, T.R. et al. | 2008
- 1621
-
Analysis of interactions between 1-butyl-3-methylimidazolium cation and halide anions (Cl−, Br− and I−) by ab initio calculations: anion size effects on preferential locations of anionsTsuzuki, Seiji / Katoh, Ryuzi / Mikami, Masuhiro et al. | 2008
- 1631
-
Dispersion energies for small organic molecules: first row atomsMisquitta, Alston J. / Stone, Anthony J. et al. | 2008
- 1645
-
The dynamical polarisability and van der Waals dimer potential of mercuryTang, K.T. / Toennies, J.P. et al. | 2008
- 1655
-
Structural trends in clusters of quadrupolar spheresMiller, Mark A. / Shepherd, James J. / Wales, David J. et al. | 2008
- 1665
-
The energetics of inorganic nanotubesBishop, Clare L. / Wilson, Mark et al. | 2008
- 1675
-
MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathratesPlattner, Nuria / Bandi, Tobias / Doll, J.D. / Freeman, David L. / Meuwly, Markus et al. | 2008
- 1685
-
An ab initio strategy for handling induction phenomena in metal ion complexesDehez, François / Archambault, Fabien / Soteras Gutiérrez, Ignacio / Javier Luque, F. / Chipot, Christophe et al. | 2008
- 1697
-
Model systems for exploring electron correlation effects in the buckling of SiSi dimers on the Si(100) surfaceLampart, W.M. / Schofield, D.P. / Christie, R.A. / Jordan, K.D. et al. | 2008
- 1703
-
Fluctuating ionic polarizabilities in the condensed phase: first-principles calculations of the Raman spectra of ionic meltsHeaton, Robert J / Madden, Paul A. et al. | 2008
- iii
-
Molecular Physics| 2008