Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams

Multi-orbital charge transfer at highly oriented organic/metal interfaces

(2017) Giovanni Zamborlini et al.   Nature Communications

Energy Ordering of Molecular Orbitals

(2016) P. Puschnig et al.   Journal of Physical Chemistry Letters

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

(2015) M. Willenbockel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical reaction analyses based on orbitals and orbital energies

(2014) Takao Tsuneda   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reactivity index based on orbital energies

(2014) Takao Tsuneda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Simulation studies of the Cl− + CH3I SN2 nucleophilic substitution reaction: Comparison with ion imaging experiments

(2013) Jiaxu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory for comprehensive orbital energy calculations

(2013) Ayako Nakata et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method

(2013) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Imaging the wave functions of adsorbed molecules

(2013) D. Luftner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Long-range correction for density functional theory

(2013) Takao Tsuneda et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions

(2012) Raman K. Singh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Generalized molecular orbital tomography

(2011) C. Vozzi et al.   Nature Physics

Orbital tomography: Deconvoluting photoemission spectra of organic molecules

(2011) P. Puschnig et al.   PHYSICAL REVIEW B

An examination of density functional theories on isomerization energy calculations of organic molecules

(2011) Jong-Won Song et al.   THEORETICAL CHEMISTRY ACCOUNTS

On Koopmans’ theorem in density functional theory

(2010) Takao Tsuneda et al.   JOURNAL OF CHEMICAL PHYSICS

F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex

(2010) Jiaxu Zhang et al.   Journal of Physical Chemistry Letters

Attosecond imaging of molecular electronic wavepackets

(2010) S. Haessler et al.   Nature Physics

Mapping Molecular Orbital Symmetry on High-Order Harmonic Generation Spectrum Using Two-Color Laser Fields

(2010) Hiromichi Niikura et al.   PHYSICAL REVIEW LETTERS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Reconstruction of Molecular Orbital Densities from Photoemission Data

(2009) P. Puschnig et al.   SCIENCE

The reaction force and the transition region of a reaction

(2008) Alejandro Toro-Labbé et al.   JOURNAL OF MOLECULAR MODELING

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Imaging Nucleophilic Substitution Dynamics

(2008) J. Mikosch et al.   SCIENCE