CALCULATIONS OF MATERIALS PROPERTIES USING ab initio ELECTRONIC STRUCTURE METHODS

Computer Aided Innovation of New Materials ◽

10.1016/b978-0-444-88864-8.50037-6 ◽

1991 ◽

pp. 155-160

Author(s):

BARRY M. KLEIN

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Materials Properties ◽

Electronic Structure Methods ◽

Ab Initio Electronic Structure

Download Full-text

Some recent applications of ab initio electronic structure methods to metal, semimetal, and molecular clusters

Structural Chemistry ◽

10.1007/bf02293116 ◽

1995 ◽

Vol 6 (4-5) ◽

pp. 229-241 ◽

Author(s):

R. C. Binning ◽

Yasuyuki Ishikawa

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Clusters ◽

Electronic Structure Methods ◽

Ab Initio Electronic Structure

Download Full-text

Ab initio electronic structure methods in parallel computers

Lecture Notes in Computer Science - Applied Parallel Computing Large Scale Scientific and Industrial Problems ◽

10.1007/bfb0095368 ◽

1998 ◽

pp. 452-459 ◽

Author(s):

Sami Pöykkö

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Parallel Computers ◽

Electronic Structure Methods ◽

Ab Initio Electronic Structure

Download Full-text

Ab initio electronic structure of the progestogen norethisterone and its 5α-derivatives

The Journal of Steroid Biochemistry and Molecular Biology ◽

10.1016/s0960-0760(02)00191-7 ◽

2002 ◽

Vol 82 (4-5) ◽

pp. 385-391 ◽

Author(s):

Carlos Kubli-Garfias ◽

Ricardo Vázquez ◽

Austin J Cooney ◽

Fernando Larrea

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Ab Initio Electronic Structure

Download Full-text

Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-44677-6_47 ◽

2020 ◽

pp. 123-149

Author(s):

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Download Full-text

Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

Computational Science and Its Applications – ICCSA 2012 - Lecture Notes in Computer Science ◽

10.1007/978-3-642-31125-3_29 ◽

2012 ◽

pp. 371-386 ◽

Author(s):

Marco Verdicchio ◽

Leonardo Pacifici ◽

Antonio Laganà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Exchange Reaction ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

Download Full-text

ab initio Electronic Structure Calculation of Atomic Displacement of Defects in Semiconductors Induced by Electronic Excitation

Springer Series in Solid-State Sciences - Relaxations of Excited States and Photo-Induced Structural Phase Transitions ◽

10.1007/978-3-642-60702-8_23 ◽

1997 ◽

pp. 220-228 ◽

Author(s):

H. Katayama-Yoshida ◽

N. Orita

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Excitation ◽

Atomic Displacement ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Defects In Semiconductors ◽

Ab Initio Electronic Structure

Download Full-text

2P241 Theoretical Study of DNA Repair Mechanism of Blue Light Photoreceptors by Ab initio Electronic Structure Calculation(18A. Photobiology: Vision & Photoreception,Poster)

Seibutsu Butsuri ◽

10.2142/biophys.53.s198_6 ◽

2013 ◽

Vol 53 (supplement1-2) ◽

pp. S198

Author(s):

Ryuma Sato ◽

Tsutomu Kawatsu ◽

Takahisa Yamato

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Theoretical Study ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Repair Mechanism ◽

Ab Initio Electronic Structure

Download Full-text

Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization

The Journal of Chemical Physics ◽

10.1063/1.1358863 ◽

2001 ◽

Vol 114 (17) ◽

pp. 7443-7449 ◽

Author(s):

Piotr Skurski ◽

Maciej Gutowski ◽

Jack Simons

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electron Loss ◽

Ab Initio Electronic Structure

Download Full-text

Recent Progresses in Ab Initio Electronic Structure Calculation toward Understandings of Functional Mechanisms of Biological Macromolecular Systems

Panorama of Contemporary Quantum Mechanics - Concepts and Applications ◽

10.5772/intechopen.83545 ◽

2019 ◽

Author(s):

Jiyoung Kang ◽

Takuya Sumi ◽

Masaru Tateno

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Macromolecular Systems ◽

Functional Mechanisms ◽

Ab Initio Electronic Structure

Download Full-text

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and BSSE

The Journal of Physical Chemistry A ◽

10.1021/jp076496p ◽

2007 ◽

Vol 111 (50) ◽

pp. 13272-13277 ◽

Author(s):

Ashley E. Shields ◽

Tanja van Mourik

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Aromatic Ring ◽

Electronic Structure Methods ◽

Ab Initio And Dft ◽

Download Full-text