Literature DB >> 22076930

Relativistic Hamiltonians for chemistry: a primer.

Trond Saue1.   

Abstract

Year:  2011        PMID： 22076930     DOI： 10.1002/cphc.201100682

Source DB:  PubMed          Journal:  Chemphyschem        ISSN： 1439-4235            Impact factor:   3.102


× No keyword cloud information.
  7 in total

1.  Dispersion and polar flattening: noble gas-halogen complexes.

Authors:  Anthony C Legon; Dmitry Sharapa; Timothy Clark
Journal:  J Mol Model       Date:  2018-06-22       Impact factor: 1.810

2.  Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

Authors:  Wallace D Derricotte; Francesco A Evangelista
Journal:  Phys Chem Chem Phys       Date:  2015-06-14       Impact factor: 3.676

3.  Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.

Authors:  Alan Sena Pinheiro; Ricardo Gargano; Paulo Henrique Gomes Dos Santos; Luiz Guilherme Machado de Macedo
Journal:  J Mol Model       Date:  2021-08-26       Impact factor: 1.810

4.  RAQET: Large-scale two-component relativistic quantum chemistry program package.

Authors:  Masao Hayami; Junji Seino; Yuya Nakajima; Masahiko Nakano; Yasuhiro Ikabata; Takeshi Yoshikawa; Takuro Oyama; Kenta Hiraga; So Hirata; Hiromi Nakai
Journal:  J Comput Chem       Date:  2018-09-20       Impact factor: 3.376

5.  Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling.

Authors:  Letitia Birnoschi; Nicholas F Chilton
Journal:  J Chem Theory Comput       Date:  2022-07-01       Impact factor: 6.578

6.  Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

Authors:  Franco Egidi; Marco Fusè; Alberto Baiardi; Julien Bloino; Xiaosong Li; Vincenzo Barone
Journal:  Chirality       Date:  2018-05-04       Impact factor: 2.437

7.  Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.

Authors:  Lukas Konecny; Jan Vicha; Stanislav Komorovsky; Kenneth Ruud; Michal Repisky
Journal:  Inorg Chem       Date:  2021-12-27       Impact factor: 5.165
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.