Computational Chemistry Methods for Nanoporous Materials | Chemistry of Materials
Pure and Applied Chemistry
Hajime ITO – List of publication | 有機元素化学研究室 北海道大学 伊藤肇
PDF) Chemoinformatics – An Important Scientific Discipline
Sauer Group – University of Copenhagen
![Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*― [Published online J. Comput. Chem. Jpn. Int. Ed., 7, -, by J-STAGE] | Journal of Computer Chemistry, Japan](http://jccj.sakura.ne.jp/wordpress/wp-content/uploads/2021/06/2020-0010-300x201.jpg "Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*― [Published online J. Comput. Chem. Jpn. Int. Ed., 7, -, by J-STAGE] | Journal of Computer Chemistry, Japan")
Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*― [Published online J. Comput. Chem. Jpn. Int. Ed., 7, -, by J-STAGE] | Journal of Computer Chemistry, Japan
Biomolecular modeling thrives in the age of technology | Nature Computational Science
Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models
![Principal Component Analysis for Molecular Dynamics Simulation of the Crystal Phase Transition [Published online J. Comput. Chem. Jpn., 17, 196-198, by J-STAGE] | Journal of Computer Chemistry, Japan](http://jccj.sakura.ne.jp/wordpress/wp-content/uploads/2019/02/2018-0066-300x268.jpg "Principal Component Analysis for Molecular Dynamics Simulation of the Crystal Phase Transition [Published online J. Comput. Chem. Jpn., 17, 196-198, by J-STAGE] | Journal of Computer Chemistry, Japan")
Principal Component Analysis for Molecular Dynamics Simulation of the Crystal Phase Transition [Published online J. Comput. Chem. Jpn., 17, 196-198, by J-STAGE] | Journal of Computer Chemistry, Japan
Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers - Mironov - 2022 - Chemistry – A European Journal - Wiley Online Library
Theoretical Study on Geometrical Isotope Effect and Rotational Constants of Polyatomic Molecules
IFIE prediction (TrpCage). | Download Scientific Diagram
In situ high pressure IR spectroscopic observations on the upper mantle anhydrous min- erals using diamond anvil cell
PDF) Phase Diagram for a Lennard-Jones System Obtained through Constant-Pressure Molecular Dynamics Simulations
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions | Journal of Chemical Theory and Computation
Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers - Mironov - 2022 - Chemistry – A European Journal - Wiley Online Library
![Determining the Three-phase Equilibrium Diagrams for Water, Oxygen, Propane and Lithium Using van der Waals Equations of State [Published online J. Comput. Chem. Jpn. Int. Ed., 4, -, by J-STAGE] | Journal](http://jccj.sakura.ne.jp/wordpress/wp-content/uploads/2018/07/2017-0042-300x270.jpg "Determining the Three-phase Equilibrium Diagrams for Water, Oxygen, Propane and Lithium Using van der Waals Equations of State [Published online J. Comput. Chem. Jpn. Int. Ed., 4, -, by J-STAGE] | Journal")
Determining the Three-phase Equilibrium Diagrams for Water, Oxygen, Propane and Lithium Using van der Waals Equations of State [Published online J. Comput. Chem. Jpn. Int. Ed., 4, -, by J-STAGE] | Journal
Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers - Mironov - 2022 - Chemistry – A European Journal - Wiley Online Library
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions | Journal of the American Chemical Society
Sphericity and Sphericity Indices. A Non-Mathematical Approach on the Mathematical Basis for Restructuring Stereochemistry
PDF) Phase Diagram of a Lennard-Jones System by Molecular Dynamics Simulations
