Thermal isomerization of phenylazoindoles: Inversion or rotation? That is the question
暂无分享,去创建一个
[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 .