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Electric and Magnetic Properties of Atoms and Molecules: A special issue in honour of Professor A.D.Buckingham

2007 ◽  
Vol 3 (2) ◽  
pp. i-iv ◽  
Author(s):  
Papadopoulos ◽  
Champagne ◽  
Maroulis
Keyword(s):  
Magnetic Properties ◽  
Special Issue ◽  
Atoms And Molecules

Theoretical Evaluation of the Faraday Effect in Organic Compounds

2007 ◽  
Vol 3 (2) ◽  
pp. 193-200 ◽  
Author(s):  
Edith Botek ◽  
Benoît Champagne ◽  
André Persoons ◽  
Palash Gangopadhyay ◽  
Thierry Verbiest
Keyword(s):  
Organic Compounds ◽  
Faraday Effect ◽  
Theoretical Evaluation

scholarly journals Real Time Dynamics of Hole Propagation in Strongly Correlated Conjugated Molecular Chains: A time-dependent DMRG Study

2007 ◽  
Vol 3 (2) ◽  
pp. 457-472 ◽  
Author(s):  
Tirthankar Dutta ◽  
Ramasesha
Keyword(s):  
Real Time ◽  
Time Dependent ◽  
Strongly Correlated ◽  
Time Dynamics

scholarly journals Homogenoues Solvent Models for Linear and Nonlinear Optical Properties

2007 ◽  
Vol 3 (2) ◽  
pp. 315-331
Author(s):  
Kurt Mikkelsen
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Solvent Models ◽  
Linear And Nonlinear

Removing extra frontier parameters in QM/MM methods : a tentative with the Local Self-Consistent Field approach

2007 ◽  
Vol 3 (2) ◽  
pp. 473-486 ◽  
Author(s):  
Loos ◽  
Assfeld ◽  
Fornili ◽  
Sironi
Keyword(s):  
Field Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals DFT Optimized All-Electron Basis Sets for Gradient Corrected Functionals: 4d Transition Metals

2007 ◽  
Vol 3 (2) ◽  
pp. 201-213 ◽  
Author(s):  
Patrizia Calaminici ◽  
Roberto Mejia-Olvera
Keyword(s):  
Transition Metals ◽  
Basis Sets

Partial Least Squares Prediction of the Hyperpolarizabilities of Aniline Octamer Derivatives

2007 ◽  
Vol 3 (2) ◽  
pp. 267-276 ◽  
Author(s):  
M.B. da Costa ◽  
B. Barros Neto ◽  
A.E. de Machado
Keyword(s):  
Least Squares ◽  
Partial Least Squares

Electronic Electrostatic Potentials of Molecules, Local Hardness, Local Polarizability and Local Ionization Energy

2007 ◽  
Vol 3 (2) ◽  
pp. 373-385 ◽  
Author(s):  
Jin ◽  
Murray ◽  
Politzer
Keyword(s):  
Ionization Energy ◽  
Electrostatic Potentials ◽  
Local Hardness

A Distributed Hyperpolarizability Model for Liquid Water

2007 ◽  
Vol 3 (2) ◽  
pp. 431-440
Author(s):  
Neipert ◽  
Space
Keyword(s):  
Liquid Water
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