Twisting Aromaticity and Photoinduced Dynamics in Hexapole Helicenes

Photoexcited Energy Relaxation in a Zigzag Carbon Nanobelt

(2023) Hassiel Negrin-Yuvero et al.   Journal of Physical Chemistry C

Highly Distorted Multiple Helicenes: Syntheses, Structural Analyses, and Properties

(2023) Hsiao-Ci Huang et al.   Journal of the American Chemical Society

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

(2023) Victor M. Freixas et al.   Journal of Chemical Theory and Computation

Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics

(2022) Victor Manuel Freixas et al.   Journal of Physical Chemistry Letters

Chiroptical Properties of Symmetric Double, Triple, and Multiple Helicenes

(2021) Tadashi Mori   CHEMICAL REVIEWS

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

(2021) Huajing Song et al.   Journal of Chemical Theory and Computation

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

(2020) Tammie R. Nelson et al.   CHEMICAL REVIEWS

Electronic Energy Relaxation in a Photoexcited Fully Fused Edge Sharing Carbon Nanobelt

(2020) Victor Manuel Freixas et al.   Journal of Physical Chemistry Letters

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

(2020) Walter Malone et al.   Journal of Chemical Theory and Computation

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

(2020) Huajing Song et al.   Journal of Chemical Theory and Computation

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores

(2018) B. Rodríguez-Hernández et al.   Journal of Physical Chemistry C

Nonadiabatic dynamics: The SHARC approach

(2018) Sebastian Mai et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Synthesis, Structures, and Properties of Hexapole Helicenes: Assembling Six [5]Helicene Substructures into Highly Twisted Aromatic Systems

(2017) Tomoka Hosokawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, properties, and crystal structures of π-extended double [6]helicenes: contorted multi-dimensional stacking lattice

(2017) Takao Fujikawa et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Benzo-Fused Double [7]Carbohelicene: Synthesis, Structures, and Physicochemical Properties

(2016) Yunbin Hu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Strain-induced helical chirality in polyaromatic systems

(2016) Michel Rickhaus et al.   CHEMICAL SOCIETY REVIEWS

Three-Bladed Rylene Propellers with Three-Dimensional Network Assembly for Organic Electronics

(2016) Dong Meng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis and Structural Features of Quadruple Helicenes: Highly Distorted π Systems Enabled by Accumulation of Helical Repulsions

(2016) Takao Fujikawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Facile and Versatile Approach to Double N-Heterohelicenes: Tandem Oxidative CN Couplings of N-Heteroacenes via Cruciform Dimers

(2015) Daisuke Sakamaki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Contorted Polycyclic Aromatics

(2014) Melissa Ball et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Construction of a Highly Distorted Benzene Ring in a Double Helicene

(2014) Sigma Hashimoto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

(2014) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence

(2013) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

(2013) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Supersized contorted aromatics

(2013) Shengxiong Xiao et al.   Chemical Science

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

(2013) Mario Barbatti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

One hundred years of helicene chemistry. Part 3: applications and properties of carbohelicenes

(2012) Marc Gingras   CHEMICAL SOCIETY REVIEWS

One hundred years of helicene chemistry. Part 1: non-stereoselective syntheses of carbohelicenes

(2012) Marc Gingras   CHEMICAL SOCIETY REVIEWS

One hundred years of helicene chemistry. Part 2: stereoselective syntheses and chiral separations of carbohelicenes

(2012) Marc Gingras et al.   CHEMICAL SOCIETY REVIEWS

Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

(2012) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

(2012) Sebastian Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

Decoherence-induced surface hopping

(2012) Heather M. Jaeger et al.   JOURNAL OF CHEMICAL PHYSICS

Helicenes: Synthesis and Applications

(2011) Yun Shen et al.   CHEMICAL REVIEWS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

(2009) Sergei Tretiak et al.   JOURNAL OF CHEMICAL PHYSICS