Computing Letters

Electric and Magnetic Properties of Atoms and Molecules: A special issue in honour of Professor A.D.Buckingham
pp. i-iv(1)
Authors: Papadopoulos, M.G.; Maroulis, G.; Champagne, B.

Hartree-Fock limit values of multipole moments, polarizabilities and hyperpolarizabilities for atoms and diatomic molecules
pp. 71-113(43)
Author: Kobus, J.

Dynamic Polarizability Functions of the Hydrogen Molecule
pp. 115-130(16)
Authors: Buldakov, M.A.; Cherepanov, V.N.; Nagornova, N.S.

Computation of Optical Rotation using Time-Dependent Density Functional Theory
pp. 131-150(20)
Author: Autschbach, J.

The Account of Molecular Multipole Moments in the Study of the Effect of Locally Anisotropic Polarizable Deformable Medium on the Nonlinear Optical Response of Incorporated Chromophore
pp. 151-162(12)
Author: Balakina, Marina Y.u.

First-Principles Langevin Molecular Dynamics Studies of Metallic and Semiconductor Clusters: GGA versus LDA Results
pp. 163-174(12)
Authors: Balbás, L.C.

On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study.
pp. 175-182(8)
Authors: Skwara, B.; Zawada, A.; Bartkowiak, W.

Response Properties of 2-Electron 2-D Quantum Dots: Triplet Versus Singlet.
pp. 183-191(9)
Authors: Ghosh, Manas; Hazra, Ram Kuntal; Bhattacharyya, S.P.

Theoretical Evaluation of the Faraday Effect in Organic Compounds
pp. 193-200(8)
Authors: Botek, Edith; Champagne, Benoît; Gangopadhyay, Palash; Persoons, André; Verbiest, Thierry

DFT Optimized All-Electron Basis Sets for Gradient Corrected Functionals: 4d Transition Metals
pp. 201-213(13)
Authors: Calaminici, Patrizia; Mejia-Olvera, Roberto

The Dipole Polarizability of Uracil in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study
pp. 215-222(8)
Authors: Ludwig, V.; Canuto, S.

Electronic Structure Principles in Static and Dynamic Situations
pp. 223-230(8)
Authors: Chattaraj, P.K.; Roy, D.R.; Giri, S.

Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal
pp. 231-241(11)
Authors: Ohnishi, Shin-ichi; Gu, Feng Long; Naka, Kazunari; Aoki, Yuriko

Ab Initio Studies of the Dipole Moments and Polarizabilities of p-nitroaniline and Related Molecules in their Ground and Excited States.
pp. 243-249(7)
Authors: Hinchliffe, Alan; Efhil, Mohamed; Soscún, Humberto J.

Static Polarizabilities (α) and Second Hyperpolarizabilities (γ) of One-Dimensional Hydrogen-Bonded Formamides
pp. 251-256(6)
Authors: Kishi, Ryohei; Umezaki, Shin-Ya; Takebe, Akihito; Nate, Masahito; Takahashi, Hideaki; Nakano, Masayoshi

Theoretical Modeling of Cation-π interactions in Various Environments: Case Study Using Benzene…Ammonium and Benzene…Tetramethyl- Ammonium Ion Interactions as Model Systems
pp. 257-265(9)
Authors: Majumdar, D.; Leszczynski, J.

Partial Least Squares Prediction of the Hyperpolarizabilities of Aniline Octamer Derivatives
pp. 267-276(10)
Authors: Costa, M.B. da S.; Machado, A.E. de A.; Neto, B. Barros

On the Efficient Selection of Frequencies for Interpolating Dynamic Multipole Polarizabilities
pp. 277-284(8)
Authors: Figari, G.; Magnasco, V.

Origin of the Bulk Effect on the NLO Property of P-terphenyl Microcrystalline Structure - Computer Simulations
pp. 285-293(9)
Author: Makowska-Janusik, M.

Average Low and High Momenta in Singly-Excited 1snl States of the He Atom
pp. 295-300(6)
Authors: Matsuyama, Hisashi; Koga, Toshikatsu

Hartree-Fock Calculations of Optical Hyperpolarizability of Molecules, Fullerenes, and Carbon Nanotubes Interacting With Ionic Crystal Surface
pp. 301-313(13)
Author: Mestechkin, M.M.

Homogenoues Solvent Models for Linear and Nonlinear Optical Properties
pp. 315-331(17)
Author: Mikkelsen, Kurt V.

Second Hyperpolarizability of Zethrenes
pp. 333-338(6)
Authors: Nakano, Masayoshi; Kishi, Ryohei; Takebe, Akihito; Nate, Masahito; Takahashi, Hideaki; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith

Structure and Charge Distribution, Electronic and Vibrational (Hyper)Polarizabilities of Some TICT Molecules
pp. 339-350(12)
Authors: Hadj Ben Ali, M.; Saal, A.; Ouamerali, O.

Analytical Dipole Moments and Dipole Polarizabilities of Oxygen Mono-Fluoride and Nitrogen Dioxide: A Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Method
pp. 351-358(8)
Authors: Bag, Arijit; Manohar, Prashant Uday; Pal, Sourav

The Effect of Xenon Insertion on the Linear and Non-Linear Optical Properties of HXeOH and HXeSH
pp. 359-366(8)
Authors: Avramopoulos, Aggelos; Papadopoulos, Manthos G.

Role of Dipolar Interactions in Fine-Tuning the Linear and Nonlinear Optical Responses in Porphyrins
pp. 367-372(6)
Authors: Pal, Shrinwantu; Datta, Ayan; Pati, Swapan K.

Electronic Electrostatic Potentials of Molecules, Local Hardness, Local Polarizability and Local Ionization Energy
pp. 373-385(13)
Authors: Jin, P.; Murray, J.S.; Politzer, P.

Dipole Polarizability of Sodium
pp. 387-397(11)
Author: Sadlej, Andrzej J.

Correlated Linear Response Calculations of the C₆ Dispersion Coefficients of Hydrogen Halides
pp. 399-421(23)
Authors: Sauer, Stephan P.A.; Paidarová, Ivana

Evaluation of NMR Chemical Shift by Fragment Molecular Orbital Method
pp. 423-430(8)
Authors: Sekino, Hideo; Matsumura, Naoki; Sengoku, Yasuo

A Distributed Hyperpolarizability Model for Liquid Water
pp. 431-440(10)
Authors: Neipert, C.; Space, B.

Theoretical Study on the Polarizabilities of Molecules in Solution by the Quantum Mechanical/Molecular Mechanical Approach: Comparison with the Polarizable Continuum Model
pp. 441-448(8)
Authors: Takahashi, Hideaki; Kitaura, Masahiro; Kishi, Ryohei; Ohta, Suguru; Okaji, Rika; Furukawa, Shin-ichi; Nakano, Masayoshi

Vibrational Spectroscopic Signature Indicating the Mixing of the Cis Conformers in Liquid N-Methylformamide
pp. 449-455(7)
Authors: Yoshida, Masaki; Torii, Hajime

Real Time Dynamics of Hole Propagation in Strongly Correlated Conjugated Molecular Chains: A time-dependent DMRG Study
pp. 457-472(16)
Authors: Dutta, Tirthankar; Ramasesha, S.

Removing extra frontier parameters in QM/MM methods : a tentative with the Local Self-Consistent Field approach
pp. 473-486(14)
Authors: Loos, P.F.; Fornili, A.; Sironi, M.; Assfeld, X.