Skip to search formSkip to main contentSkip to account menu

Fragment molecular orbital

Known as: FMO 
The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab… 
Wikipedia (opens in a new tab)

Related topics

Related topics

12 relations

Broader (1)

Computational chemistry
Configuration interactionCoupled clusterDensity functional theoryGAMESS (US)

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2014
2014
DFT Study on 4(5)-Imidazole-carbaldehyde-N(5)- phenylthiosemicarbazone (ImTPh): NMR Shielding Tensors, Thermodynamic Parameters, NBO Analysis, Molecular Electrostatic Potential (MEP), HOMO and LUMO…
The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-Imidazole… 
2011
2011
Ju n 20 11 An efficient method to calculate excitation energy transfer in light harvesting systems . Application to the FMO complex
A master equation, derived from the non-Markovian quantum state diffusion (NMQSD), is used to calculate excitation energy… 
2009
2009
Qualitative and Quantitative Analysis of Electron Transport in Donor/Acceptor-Heterocycles Connected to Cumulenic Bridge
Electron transport abilities for a series of donor/acceptor-heterocycles connected to the cumulenic bridge are qualitatively… 
2009
2009
1,3-Dipolar cycloadditions. Part XVII: Experimental and theoretical spectroscopic investigations of C -aryl- N -methyl nitrones
Detailed experimental and theoretical spectroscopic studies of C-aryl-N-methyl nitrones have been reported. The optimized… 
Review
2007
Review
2007
Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing
We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward… 
2007
2007
Molecular holographic QSPR analysis on the reactivity between glycine and ninhydrin analogues as latent fingerprints detector
To search the ninhydrin derivatives that have high chromogenic and fluorogenic properties, molecular holographic quantitative… 
2004
2004
Ultrafast Laser Pulse Control of Exciton Dynamics: A Computational Study on the FMO Complex†
Femtosecond laser-pulse-induced spatial localization of excitation energy in the FMO complex is suggested theoretically. Based on… 
2002
2002
An Account of the Regioselectivity of Beta-Substituted Nitroalkenes in Nitrone [2+3} Cycloaddition by FMO Theory
2001
2001
Specification of Parametrized Programs - Persistency Revisited
We revisit the concept of persistent functor pointing out its well known limitations for the purpose of describing the semantics… 
2001
2001
Cloning , Sequencing , Distribution , and Expression in Escherichia coli of Flavin-containing Monooxygenase 1 C 1
Two full-length cDNA clones (2.2 kilobases) encoding a newly recognized form of mammalian flavincontaining monooxygenase (FMO… 
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)