Predicting electronic structure properties of transition metal complexes with neural networks

Jon Paul Janet; Heather J. Kulik

doi:10.1039/c7sc01247k

Predicting electronic structure properties of transition metal complexes with neural networks

Chemical Science ◽

10.1039/c7sc01247k ◽

2017 ◽

Vol 8 (7) ◽

pp. 5137-5152 ◽

Cited By ~ 69

Author(s):

Jon Paul Janet ◽

Heather J. Kulik

Keyword(s):

Neural Network ◽

Neural Networks ◽

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Spin State ◽

Structure Properties

Our neural network predicts spin-state ordering of transition metal complexes to near-chemical accuracy with respect to DFT reference.

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Electronic structure and energy decomposition of binuclear transition metal complexes containing β-diketiminate and imido ligands: spin state and metal’s nature effects

Structural Chemistry ◽

10.1007/s11224-018-1112-6 ◽

2018 ◽

Vol 29 (5) ◽

pp. 1307-1320 ◽

Cited By ~ 4

Author(s):

Abdallah Zaiter ◽

Bachir Zouchoune

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Spin State ◽

Energy Decomposition

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S. Vasudevan, H.N. Vasan and C.N.R. Rao, pes study of spin-state transitions in α6 transition metal complexes and oxides

Chemical Physics Letters ◽

10.1016/0009-2614(80)85319-x ◽

1980 ◽

Vol 71 (1) ◽

pp. 186

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Spin State ◽

State Transitions

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Adducts of transition metal complexes with redox-active ligands: the structure and spin-state-switching rearrangements

Russian Chemical Reviews ◽

10.1070/rcr4837 ◽

2018 ◽

Vol 87 (11) ◽

pp. 1049-1079 ◽

Cited By ~ 11

Author(s):

A A Starikova ◽

V I Minkin

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Spin State ◽

Redox Active Ligands ◽

State Switching ◽

Redox Active

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Molecular and electronic structure in the metal-to-ligand charge-transfer excited states of d6 transition-metal complexes in solution

Journal of the American Chemical Society ◽

10.1021/ja00324a017 ◽

1984 ◽

Vol 106 (12) ◽

pp. 3492-3500 ◽

Cited By ~ 121

Author(s):

Jonathan V. Caspar ◽

T. David Westmoreland ◽

George H. Allen ◽

Paul G. Bradley ◽

Thomas J. Meyer ◽

...

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Transition Metal ◽

Metal Complexes ◽

Excited States ◽

Transition Metal Complexes ◽

Ligand Charge Transfer ◽

Molecular And Electronic Structure

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A theoretical study of the electronic structure of transition-metal complexes

10.31274/rtd-180813-16278 ◽

1956 ◽

Author(s):

James Wyman Richardson

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Theoretical Study

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A THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF TRANSITION-METAL COMPLEXES

10.2172/4301935 ◽

1956 ◽

Cited By ~ 5

Author(s):

J Richardson ◽

R Rundle

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Theoretical Study

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The electronic structure in 3d transition metal complexes: Can we measure oxidation states?

Journal of Physics Conference Series ◽

10.1088/1742-6596/190/1/012046 ◽

2009 ◽

Vol 190 ◽

pp. 012046 ◽

Cited By ~ 24

Author(s):

Pieter Glatzel ◽

Grigory Smolentsev ◽

Grant Bunker

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Oxidation States

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Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

ACS Central Science ◽

10.1021/acscentsci.0c00026 ◽

2020 ◽

Vol 6 (4) ◽

pp. 513-524 ◽

Cited By ~ 13

Author(s):

Jon Paul Janet ◽

Sahasrajit Ramesh ◽

Chenru Duan ◽

Heather J. Kulik

Keyword(s):

Neural Network ◽

Global Optimization ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Efficient Global Optimization ◽

Multiobjective Design

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ChemInform Abstract: Electronic Structure Study of Dinuclear Transition-Metal Complexes with Alkynes as Bridges.

ChemInform ◽

10.1002/chin.199050051 ◽

1990 ◽

Vol 21 (50) ◽

Author(s):

F. A. COTTON ◽

X. FENG

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Structure Study

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Nature of the hydrogen bridge in transition metal complexes VI . A comparison of the electronic structure of CHB and CuHCu bridges

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(93)83203-8 ◽

1993 ◽

Vol 452 (1-2) ◽

pp. 277-286 ◽

Cited By ~ 6

Author(s):

Barbara Nissen-Sobocińska ◽

Bogusława J≐owska-Trzebiatowska

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Hydrogen Bridge

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