Results 291 to 300 of about 6,717,903 (305)

A First-Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers

Journal of Chemical Physics, 2004
Ben J. Powell, Paul Meredith, Ross H. McKenzie   +2 more
exaly  

Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores

ChemPhysChem, 2013
Haitao Sun, Jochen Autschbach
exaly  

Density Functional Generalized Gradient Calculations Using Slater Basis Sets

Journal of Chemical Physics, 2002
Aron J Cohen
exaly  

Accurate Dipole Polarizabilities of Small Silicon Clusters From Ab Initio and Density Functional Theory Calculations

Journal of Chemical Physics, 2003
George Maroulis, Didier Bégué, Claude Pouchan   +2 more
exaly  

A Full-Potential Local-Orbital Approach to the Density-Functional Calculations of Solids

Journal of the Physical Society of Japan, 1997
Shugo Suzuki, Kenji Nakao
exaly  

Density-Functional Generalized-Gradient and Hybrid Calculations of Electromagnetic Properties Using Slater Basis Sets

Journal of Chemical Physics, 2004
Aron J Cohen, Trygve Ulf Helgaker, Mark A Watson   +2 more
exaly  

Density-Functional Calculations of the Structures, Binding Energies, and Spin Multiplicities of Fe–C Clusters

Journal of Chemical Physics, 2003
Eva G Noya, L J Gallego, R C Longo
exaly  

Linear Scaling Density Functional Calculations With Gaussian Orbitals

Journal of Physical Chemistry A, 1999
Gustavo Scuseria
exaly  

An Interaction Energy Decomposition Approach for the Supermolecule Density Functional Theory Calculations

Journal of Chemical Physics, 2003
Sławomir M Cybulski
exaly  

Density Functional Theory Calculations Revealing Metal-Like Band Structures for Ultrathin Germanium (111) and (211) Surface Layers

Chemistry - an Asian Journal, 2018
Chih Shan Tan, Michael H Huang
exaly