Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 239,527,586 papers from all fields of science
Search
Sign In
Create Free Account
ONIOM
The ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) is a computational approach developed by Morokuma and co-workers…
Expand
Wikipedia
(opens in a new tab)
Create Alert
Alert
Related topics
Related topics
8 relations
Ab initio quantum chemistry methods
Energy level
Gaussian (software)
NWChem
Expand
Broader (1)
Computational chemistry
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance
Jolene P. Reid
2017
Corpus ID: 103841047
ix 1 Chiral Phosphoric Acids As Catalysts In Asymmetric Organic Reactions 1 1.
2016
2016
Estudo experimental e teórico de zeólitas H-BETA e H-ZSM-5 naprodução de ésteres alquílicos
Glaucio José Gomes Gomes
2016
Corpus ID: 103710621
A aplicacao de zeolitas em processos cataliticos e de grande interesse em inumeras reacoes quimicas para transformacao de…
Expand
2015
2015
QM/MM (ONIOM) Calculation on FAK/Dasatinib Docking
D. A. B. De Oliveira
,
J. Martins
2015
Corpus ID: 191144543
Introduction The cells perform several activities at every level through biochemical signaling. In general, every signal pathway…
Expand
2015
2015
A Study of the Substituent Effects on the O−H Bond Dissociation Enthalpies of Phenol Derivatives Using the ONIOM Method
Thong Minh Nguyen
,
T. C. Ngo
,
+6 authors
N. Pham
2015
Corpus ID: 97817207
The O-H bond dissociation enthalpies (BDE) of various substituted phenol derivatives were determined using the ONIOM(ROB3LYP/6…
Expand
2012
2012
Erratum: Study Bonding of Al-curcumin Complex to Ds-dna, Monitoring by Multispectroscopic and Voltammetric Techniques (spectrochimica Acta -part A: Molecular
D. Afshari
,
S. Rafizadeh
,
+6 authors
Astinchap B B C
2012
Corpus ID: 18265859
The present study was performed to evaluate the efficacy of low-dose topiramate and compare it with sodium valproate that is…
Expand
2008
2008
Studies on MMPs Inhibitors by Two-layer ONIOM Method
Feng-Dan Wang
2008
Corpus ID: 98871120
By means of Own N-layered Integrated Molecular Orbital and Molecular Mechanics(ONIOM,QM/MM) method,we carried out a set of…
Expand
2007
2007
ONIOM Studies of Esterification at Oxidized Carbon Nanotube Tips
F. Contreras-Torres
,
V. A. Basiuk
2007
Corpus ID: 4026710
Esterification of oxidized carbon nanotubes (CNTs) can open a new route for the separation of zigzag and armchair nanotubes. We…
Expand
2004
2004
Two-Layer ONIOM Calculation of Gas-Phase Acidities of Selected ACE Inhibitors
M. Smieško
,
M. Remko
2004
Corpus ID: 105449094
Ab initio density functional theory calculations were used to investigate gas-phase acidities of three selected ACE inhibitors…
Expand
2004
2004
Intermolecular Interaction of HMX： an Application of ONIOM Methodology
Xue-Hai Ju
,
Feng-Li Bei
,
Qi-Ying Xia
,
He-ming Xiao
2004
Corpus ID: 93199048
Ab initio calculations at the B3LYP/3-21G^** HF/3-21G>^** and ONIOM(HF/3-21G^** : AM1) levels of the theory in combination with…
Expand
2004
2004
The Study of One Carbon Unit Transfer from Imidazolidine to dUMP Analogue with ONIOM Theory
ChuanSongQI
,
DaChengFENG
,
ZhengTingCAI
2004
Corpus ID: 92793205
ONIOM quantum mechanics method is used in this paper to study one-carbon unit transfer from imidazolidine to 6-aminouracil…
Expand