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Computational chemistry

Known as: Compchem, Computer Aided Chemistry, History of computational chemistry 
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical… 
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Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Computational study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes
In this work, the reaction mechanism, stereoselectivity, and chemoselectivity of oxidative α-fluorination of aliphatic aldehydes… 
2008
2008
Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer
Important scientific problems can be treated via ab initio-based molecular modeling approaches, wherein atomic forces are derived… 
Highly Cited
2005
Highly Cited
2005
Deepening and Extending the Quantum Principles in Chemistry
A brief summary of the author's research projects for deepening and extending the quantum principles in chemistry is given. First… 
Highly Cited
2005
Highly Cited
2005
PC GAMESSのための新しい計算化学統合環境 Facio の開発
Windows環境におけるフリーの分子軌道計算プログラムであるPC GAMESSのための新しい計算化学統合環境の開発を行った。分子モデリングの機能については、市販のモデリングソフトに匹敵するものを実装した。モデルの描画にはOpenGL… 
2003
2003
A Dipole Interaction Model for the Molecular Second Hyperpolarizability
A dipole interaction model (IM) for calculating the molecular second hyperpolarizability, γ, of aliphatic and aromatic molecules… 
Highly Cited
2002
Highly Cited
2002
Self-assembled monolayers of rigid thiols on gold
Self-assembled monolayers (SAMs) of rigid biphenyl thiols are employed as heterogeneous nucleants for the crystallization of l… 
Highly Cited
2000
Highly Cited
2000
Metallic bonding and cluster structure
Knowledge of the structure of clusters is essential to predict many of their physical and chemical properties. Using a many-body… 
1999
1999
Multichromophoric Cyclodextrins. 6. Investigation of Excitation Energy Hopping by Monte-Carlo Simulations and Time-Resolved Fluorescence Anisotropy
Excitation energy transport in several β-cyclodextrins containing seven appended chromophores was studied theoretically and… 
1997
1997
Atomistic simulation of interfaces in materials: theory and applications
The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in… 
Highly Cited
1984
Highly Cited
1984
Encapsulated metal ions
Abstract 
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