Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question

[1]  Jan M. L. Martin,et al.  Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights , 2022, The journal of physical chemistry. A.

[2]  F. Neese Software update: The ORCA program system—Version 5.0 , 2022, WIREs Computational Molecular Science.

[3]  E. Shakhnovich,et al.  Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential , 2021, Nature Communications.

[4]  R. Hoogenboom,et al.  Advances and opportunities in the exciting world of azobenzenes , 2021, Nature Reviews Chemistry.

[5]  B. Ravoo,et al.  Photoswitching of ortho-Aminated Arylazopyrazoles with Red Light. , 2021, Organic letters.

[6]  Xing-jie Liang,et al.  Advances in Application of Azobenzene as a Trigger in Biomedicine: Molecular Design and Spontaneous Assembly , 2021, Advanced materials.

[7]  Zhao‐Yang Zhang,et al.  Azobispyrazole family as photoswitches combining (near-) quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years. , 2021, Angewandte Chemie.

[8]  Steven A. Lopez,et al.  Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search. , 2021, The journal of physical chemistry. A.

[9]  Seunghoon Lee,et al.  Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids. , 2021, Journal of chemical theory and computation.

[10]  B. Feringa,et al.  General Principles for the Design of Visible‐Light‐Responsive Photoswitches: Tetra‐ortho‐Chloro‐Azobenzenes , 2020, Angewandte Chemie.

[11]  Frank Neese,et al.  The ORCA quantum chemistry program package. , 2020, The Journal of chemical physics.

[12]  Mickaël G. Delcey,et al.  Modern quantum chemistry with [Open]Molcas. , 2020, The Journal of chemical physics.

[13]  Michael W. Schmidt,et al.  Recent developments in the general atomic and molecular electronic structure system. , 2020, The Journal of chemical physics.

[14]  Aditya R. Thawani,et al.  A combinatorial approach to improving the performance of azoarene photoswitches , 2019, Beilstein journal of organic chemistry.

[15]  Sebastian Mai,et al.  OpenMolcas: From source code to insight. , 2019, Journal of chemical theory and computation.

[16]  M. Fagnoni,et al.  Substituent Effects on 3-Arylazoindole Photoswitches. , 2019, The Journal of organic chemistry.

[17]  M. Fagnoni,et al.  Unraveling the Thermal Isomerization Mechanisms of Heteroaryl Azoswitches: Phenylazoindoles as Case Study , 2018, The journal of physical chemistry. A.

[18]  E. Isacoff,et al.  Restoring Vision to the Blind with Chemical Photoswitches. , 2018, Chemical reviews.

[19]  L. Rautkari,et al.  Thermal Isomerization of Hydroxyazobenzenes as a Platform for Vapor Sensing , 2018, ACS macro letters.

[20]  M. Santer,et al.  Cis-to- Trans Isomerization of Azobenzene Derivatives Studied with Transition Path Sampling and Quantum Mechanical/Molecular Mechanical Molecular Dynamics. , 2018, Journal of chemical theory and computation.

[21]  M. Fagnoni,et al.  Tuning the Thermal Isomerization of Phenylazoindole Photoswitches from Days to Nanoseconds. , 2018, Journal of the American Chemical Society.

[22]  Frank Neese,et al.  Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method. , 2018, Journal of chemical theory and computation.

[23]  O. Sadovski,et al.  Near-Infrared Photoswitching of Azobenzenes under Physiological Conditions. , 2017, Journal of the American Chemical Society.

[24]  H. Rzepa,et al.  Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design. , 2017, Journal of the American Chemical Society.

[25]  M. Head‐Gordon,et al.  ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. , 2016, The Journal of chemical physics.

[26]  Frank Neese,et al.  Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. , 2016, The Journal of chemical physics.

[27]  Donald G Truhlar,et al.  Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-). , 2015, Journal of chemical theory and computation.

[28]  Frank Neese,et al.  A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method. , 2015, Journal of chemical theory and computation.

[29]  Manoj K. Kesharwani,et al.  Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. , 2015, Journal of chemical theory and computation.

[30]  Donald G Truhlar,et al.  Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics. , 2015, Journal of chemical theory and computation.

[31]  Michael Filatov,et al.  Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules , 2015 .

[32]  P. Haycock,et al.  Arylazopyrazoles: azoheteroarene photoswitches offering quantitative isomerization and long thermal half-lives. , 2014, Journal of the American Chemical Society.

[33]  Rebecca K. Carlson,et al.  Multiconfiguration Pair-Density Functional Theory. , 2014, Journal of chemical theory and computation.

[34]  Clark R. Landis,et al.  NBO 6.0: Natural bond orbital analysis program , 2013, J. Comput. Chem..

[35]  S. Nonell,et al.  Fastest thermal isomerization of an azobenzene for nanosecond photoswitching applications under physiological conditions. , 2012, Angewandte Chemie.

[36]  S. Hecht,et al.  o-Fluoroazobenzenes as readily synthesized photoswitches offering nearly quantitative two-way isomerization with visible light. , 2012, Journal of the American Chemical Society.

[37]  G Andrew Woolley,et al.  Azobenzene photoswitches for biomolecules. , 2011, Chemical Society reviews.

[38]  Kiran Bhaskaran-Nair,et al.  Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation. , 2011, The Journal of chemical physics.

[39]  Stefan Hecht,et al.  Quantum chemical investigation of thermal cis-to-trans isomerization of azobenzene derivatives: substituent effects, solvent effects, and comparison to experimental data. , 2009, The journal of physical chemistry. A.

[40]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[41]  F. Weigend,et al.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.

[42]  N. Handy,et al.  A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .

[43]  F. Bernardi,et al.  On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1. , 2004, Journal of the American Chemical Society.

[44]  Anna I. Krylov,et al.  The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals , 2003 .

[45]  F. Matthias Bickelhaupt,et al.  Chemistry with ADF , 2001, J. Comput. Chem..

[46]  V. Barone,et al.  Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .

[47]  Jacopo Tomasi,et al.  A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics , 1997 .

[48]  A. Becke A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .

[49]  Björn O. Roos,et al.  Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .

[50]  Kerstin Andersson,et al.  Second-order perturbation theory with a CASSCF reference function , 1990 .