Simulation of volume polarization for the influence of solvation on chemical shielding Daniel M. Chipman OriginalPaper 23 January 2004 Pages: 61 - 65
Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene Roberto CammiBenedetta MennucciMichael J. Frisch OriginalPaper 30 January 2004 Pages: 66 - 77
Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD) Silmar Andrade do MonteThomas MüllerAndreas Klamt OriginalPaper 29 December 2003 Pages: 78 - 89
Achieving linear-scaling computational cost for the polarizable continuum model of solvation Giovanni ScalmaniVincenzo Barone Michael J. Frisch OriginalPaper 03 February 2004 Pages: 90 - 100
A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential José M. MartínezPatrick J. MerklingEnrique Sánchez Marcos OriginalPaper 27 November 2003 Pages: 101 - 109
Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models I.V. LeontyevM.V. BasilevskyM.D. Newton OriginalPaper 19 January 2004 Pages: 110 - 121
Molecular properties of molecules between electrodes Thorsten HansenKurt V. Mikkelsen OriginalPaper 23 January 2004 Pages: 122 - 131
Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models I. CiofiniR. ReviakineM. Kaupp OriginalPaper 06 February 2004 Pages: 132 - 140
Towards a modellisation of the solvation energy in multi-component solvents. The interesting case of a charged solute imbedded in a polymer-containing electrolyte solution Antonio Raudino OriginalPaper 08 December 2003 Pages: 141 - 153
Theoretical study of the SN2 reaction of Cl−(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM) Sung J. MoThom VrevenJacopo Tomasi OriginalPaper 23 February 2004 Pages: 154 - 161
Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions Maurizio CossiOrlando Crescenzi OriginalPaper 24 February 2004 Pages: 162 - 167
Solvent effects on optically detected magnetic resonance in triplet spin labels Boris MinaevOleksandr LobodaHans Ågren OriginalPaper 30 January 2004 Pages: 168 - 175
Solvation effects on cation–π interactions: a test study involving the quaternary ammonium ion Carlo AdamoGaston BerthierRoger Savinelli OriginalPaper 28 January 2004 Pages: 176 - 181
A theoretical study of the H2SO4+H2O → HSO4 −+H3O+ reaction at the surface of aqueous aerosols Roberto BiancoJames T. Hynes OriginalPaper 30 January 2004 Pages: 182 - 187
Solvent effects on molecular reactivity descriptors: some test cases Ilaria CiofiniSandrine HazebroucqCarlo Adamo OriginalPaper 28 January 2004 Pages: 188 - 195
An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution I. Fdez. GalvánF.J. Olivares del ValleM.A. Aguilar OriginalPaper 05 December 2003 Pages: 196 - 203
Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents Ugo CosentinoDemetrio PiteaFrancois Botteman OriginalPaper 05 December 2003 Pages: 204 - 209
Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent Monica LeopoldiniTiziana MarinoMarirosa Toscano OriginalPaper 29 December 2003 Pages: 210 - 216
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis Sílvia SimonMariona SodupeJoan Bertran OriginalPaper 03 February 2004 Pages: 217 - 222
Tautomeric conjugate acids of 2-aminopyrroles: effect of substituents, solvation and cosolute Xavier FraderaMichael De RosaF. Javier Luque OriginalPaper 29 December 2003 Pages: 223 - 230
A study of amino-protecting groups using the polarizable continuum model (PCM) Clarissa O. da SilvaAndré Gustavo H. BarbosaMarco Antonio C. Nascimento OriginalPaper 17 December 2003 Pages: 231 - 236
Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach Vincenzo BaroneRoberto ImprotaNadia Rega OriginalPaper 04 February 2004 Pages: 237 - 245
Quasi-periodic ab initio models in material science: the case of oxygen-deficient centers in optical fibers C. PisaniM. BussoL. Maschio OriginalPaper 01 December 2003 Pages: 246 - 254
Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals K. BabuV. GaneshNour E. Ghermani OriginalPaper 27 January 2004 Pages: 255 - 263
Surface-enhanced Raman spectra of pyridine and pyrazolide on silver colloids: chemical and electromagnetic effects Maurizio Muniz-MirandaGianni CardiniVincenzo Schettino OriginalPaper 05 December 2003 Pages: 264 - 269
QM/MM connection atoms for the multistate treatment of organic and biological molecules A. TonioloC. CiminelliM. Persico OriginalPaper 31 December 2003 Pages: 270 - 279
Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method Mireia Garcia-VilocaJiali Gao OriginalPaper 05 December 2003 Pages: 280 - 286
Theoretical investigation on the oxazaborolidine-ketone interaction in small model systems Giuliano AlagonaCaterina GhioSimone Tomasi OriginalPaper 23 January 2004 Pages: 287 - 302
A possible role of histidine residues in long-range electron transfer in proteins Mariangela Di DonatoAndrea Peluso OriginalPaper 30 January 2004 Pages: 303 - 310
Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs Edward C. ShererChristopher J. Cramer OriginalPaper 16 February 2004 Pages: 311 - 327
Electrostatic interactions in peptides. Polarisation effects due to an α-helix Xavier AssfeldNicolas FerréJean-Louis Rivail OriginalPaper 30 January 2004 Pages: 328 - 334
Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments Benjamin J. LynchDonald G. Truhlar OriginalPaper 24 February 2004 Pages: 335 - 344
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers Björn O. RoosValera VeryazovPer-Olof Widmark OriginalPaper 01 December 2003 Pages: 345 - 351
An application of second-order n-electron valence state perturbation theory to the calculation of excited states Celestino AngeliStefano BoriniRenzo Cimiraglia OriginalPaper 25 November 2003 Pages: 352 - 357
Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N2) Abraham F. JalboutKostyantyn Y. PichuginLudwik Adamowicz OriginalPaper 08 December 2003 Pages: 358 - 362
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization Laura GagliardiGiorgio OrlandiMarco Garavelli OriginalPaper 08 December 2003 Pages: 363 - 372
How electrons guard the space: shape optimization with probability distribution criteria Eric CancèsRenaud KerivenAndreas Savin OriginalPaper 14 January 2004 Pages: 373 - 380
The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E2 (E=N–Bi, F–I), CO and BF Catharine EsterhuysenGernot Frenking OriginalPaper 08 December 2003 Pages: 381 - 389
Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether Oliver QuinetBenoît Champagne OriginalPaper 19 January 2004 Pages: 390 - 394
Atomic and molecular energies as functionals of the electrostatic potential P. Politzer OriginalPaper 03 February 2004 Pages: 395 - 399
Hyperspherical harmonics for polyatomic systems: basis set for collective motions V. AquilantiA. LombardiR. G. Littlejohn OriginalPaper 25 November 2003 Pages: 400 - 406
Thermodynamic properties of small rare gas clusters by path integral Monte Carlo simulations: a preliminary study C. ParlettaC. GuidottiG.P. Arrighini OriginalPaper 04 February 2004 Pages: 407 - 413
Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory Ugo T. LamannaCarla GuidottiGiovanni P. Arrighini OriginalPaper 04 February 2004 Pages: 414 - 421
