Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals

(2018) Qinghui Ge et al.   JOURNAL OF CHEMICAL PHYSICS

Substituent Effect in the First Excited Singlet State of Monosubstituted Benzenes

(2018) Jan Cz. Dobrowolski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Maximum bonding fragment orbitals for deciphering complex chemical interactions

(2018) Yang Wang   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy decomposition analysis in an adiabatic picture

(2017) Yuezhi Mao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy decomposition analysis of single bonds within Kohn–Sham density functional theory

(2017) Daniel S. Levine et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Influence of the electron donor groups on the optical and electrochemical properties of borondifluoride complexes of curcuminoid derivatives: a joint theoretical and experimental study

(2017) Gabriel Canard et al.   RSC Advances

Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

(2016) Daniel S. Levine et al.   Journal of Chemical Theory and Computation

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Spectroscopic Properties of Amine-substituted Analogues of Firefly Luciferin and Oxyluciferin

(2016) Michio Kakiuchi et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

(2016) Paul R. Horn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards physical interpretation of substituent effects: the case of meta- and para-substituted anilines

(2016) Halina Szatylowicz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron conjugation versus π–π repulsion in substituted benzenes: why the carbon–nitrogen bond in nitrobenzene is longer than in aniline

(2016) Huaiyu Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

(2016) Peifeng Su et al.   Science China-Chemistry

An energy decomposition analysis study for intramolecular non-covalent interaction

(2015) Peifeng Su et al.   CHEMICAL PHYSICS LETTERS

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

(2015) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

β-Functionalized Push–Pull opp-Dibenzoporphyrins

(2015) R. G. Waruna Jinadasa et al.   JOURNAL OF ORGANIC CHEMISTRY

Meso-Substituted Porphyrins for Dye-Sensitized Solar Cells

(2014) Maxence Urbani et al.   CHEMICAL REVIEWS

Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials

(2014) Qin Wu   JOURNAL OF CHEMICAL PHYSICS

Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

(2014) Jérôme F. Gonthier et al.   JOURNAL OF CHEMICAL PHYSICS

Substituent effects in 1-nitro-4-substituted bicyclo[2.2.2]octane derivatives: inductive or field effects?

(2014) Tadeusz M. Krygowski et al.   JOURNAL OF MOLECULAR MODELING

Toward a Physical Interpretation of Substituent Effects: The Case of Fluorine and Trifluoromethyl Groups

(2014) Tomasz Siodła et al.   JOURNAL OF ORGANIC CHEMISTRY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Can QTAIM Topological Parameters Be a Measure of Hydrogen Bonding Strength?

(2012) Yirong Mo   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic studies of the color modulation mechanism of firefly (beetle) bioluminescence with amino-analogs of luciferin and oxyluciferin

(2012) Takashi Hirano et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

(2011) Yirong Mo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited state substituent constants: to Hammett or not?

(2011) Nina Sadlej-Sosnowska et al.   STRUCTURAL CHEMISTRY

Fluorescent Analogs of Biomolecular Building Blocks: Design, Properties, and Applications

(2010) Renatus W. Sinkeldam et al.   CHEMICAL REVIEWS

Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect

(2010) Yirong Mo   Nature Chemistry

Towards physical interpretation of Hammett constants: charge transferred between active regions of substituents and a functional group

(2010) T. M. Krygowski et al.   STRUCTURAL CHEMISTRY

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells

(2009) Ruimin Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

σ- andπ-electron contributions to the substituent effect: natural population analysis

(2009) Wojciech P. Ozimiński et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Bright Ideas for Chemical Biology

(2008) Luke D. Lavis et al.   ACS Chemical Biology

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Excited-state substituent constantsσCCex from substituted benzenes

(2008) Chenzhong Cao et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY