A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor

The substituent effects on the biphenyl H⋯H bonding interactions subjected to torsion

(2016) Dong Jiajun et al.   CHEMICAL PHYSICS LETTERS

11- cis retinal torsion: A QTAIM and stress tensor analysis of the S 1 excited state

(2016) Julio R. Maza et al.   CHEMICAL PHYSICS LETTERS

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States

(2016) Deniz Tuna et al.   Journal of Chemical Theory and Computation

Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs

(2016) Michael Filatov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Attraction or Repulsion? London Dispersion Forces Control Azobenzene Switches

(2015) Luca Schweighauser et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

(2015) Carlo Adamo et al.   COORDINATION CHEMISTRY REVIEWS

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

(2015) Samantha Jenkins et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center

(2015) Gabriel Marchand et al.   Journal of Physical Chemistry Letters

Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency

(2015) Alexander Nikiforov et al.   Journal of Physical Chemistry Letters

Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers

(2015) Jesús Jara-Cortés et al.   Computational and Theoretical Chemistry

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

(2014) Alexander Nikiforov et al.   JOURNAL OF CHEMICAL PHYSICS

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

(2014) Samer Gozem et al.   Journal of Chemical Theory and Computation

Properties of atoms in electronically excited molecules within the formalism of TDDFT

(2014) Eric Iván Sánchez-Flores et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Designing Conical Intersections for Light-Driven Single Molecule Rotary Motors: From Precessional to Axial Motion

(2014) Michael Filatov et al.   JOURNAL OF ORGANIC CHEMISTRY

Chemically Optimizing Operational Efficiency of Molecular Rotary Motors

(2014) Jamie Conyard et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

(2014) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective

(2014) Samantha Jenkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Pt site reactivity of the molecular graphs of Au6Pt isomers

(2013) Tianlv Xu et al.   CHEMICAL PHYSICS LETTERS

Quantum topology phase diagrams for molecules, clusters, and solids

(2013) Samantha Jenkins   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

(2013) Michael Filatov   Journal of Chemical Theory and Computation

Theoretical Study of Topographical Features around the Conical Intersections of Fluorene-Based Light-Driven Molecular Rotary Motor

(2013) Yoshiaki Amatatsu   JOURNAL OF PHYSICAL CHEMISTRY A

Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors

(2013) Cristina García-Iriepa et al.   Journal of Physical Chemistry Letters

Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM

(2012) Sivaprasad Mitra et al.   JOURNAL OF MOLECULAR MODELING

Photoisomerization and Relaxation Dynamics of a Structurally Modified Biomimetic Photoswitch

(2012) Adam D. Dunkelberger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast dynamics in the power stroke of a molecular rotary motor

(2012) Jamie Conyard et al.   Nature Chemistry

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

(2011) Andranik Kazaryan et al.   Journal of Chemical Theory and Computation

Spanning Set of Silica Cluster Isomer Topologies from QTAIM

(2011) Samantha Jenkins et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Design of a Light-Driven Molecular Rotary Motor with Low Energy Helical Inversion: 9-(5-Methyl-2-phenyl-2-cyclopenten-1-ylidene)-9H-fluorene

(2011) Yoshiaki Amatatsu   JOURNAL OF PHYSICAL CHEMISTRY A

Spanning QTAIM topology phase diagrams of water isomers W4, W5 and W6

(2011) Samantha Jenkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

(2010) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An electron-preceding perspective on the deformation of materials

(2009) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Study of the Ground and Excited State Potential Energy Surfaces of a Light-Driven Rotary Molecular Motor (3R,3′R)-(P,P)-trans-1,1′,2,2′,3,3′,4,4′-Octahydro-3,3′-dimethyl-4,4′-biphenanthrylidene†

(2009) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A redesign of light-driven rotary molecular motors

(2007) Michael M. Pollard et al.   ORGANIC & BIOMOLECULAR CHEMISTRY