Quantum Monte Carlo study of porphyrin transition metal complexes

A brief overview of the diffusion quantum Monte Carlo method is given. The importance of the trial wave function is emphasised and we discuss how to design satisfactory forms for transition metal monoxides. Some results of a diffusion quantum Monte Carlo study of NiO are reported.

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Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides

Physical Review B ◽

10.1103/physrevb.96.075431 ◽

2017 ◽

Vol 96 (7) ◽

Cited By ~ 40

Author(s):

E. Mostaani ◽

M. Szyniszewski ◽

C. H. Price ◽

R. Maezono ◽

M. Danovich ◽

...

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Quantum Monte Carlo ◽

Transition Metal Dichalcogenides ◽

Monte Carlo Study ◽

Two Dimensional ◽

Metal Dichalcogenides

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Monte Carlo simulations of an Ising-like model for photoinduced spin-state switching in nanoparticles of transition metal complexes

Journal of Physics Conference Series ◽

10.1088/1742-6596/21/1/009 ◽

2005 ◽

Vol 21 ◽

pp. 56-60 ◽

Cited By ~ 2

Author(s):

Tohru Kawamoto ◽

Shuji Abe

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Monte Carlo Simulations ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Spin State ◽

State Switching

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Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo

The Journal of Chemical Physics ◽

10.1063/1.4963015 ◽

2016 ◽

Vol 145 (12) ◽

pp. 124107 ◽

Cited By ~ 6

Author(s):

Matteo Barborini ◽

Leonardo Guidoni

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Broken Symmetry ◽

Spin States ◽

Variational Monte Carlo

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Quantum Monte Carlo Study of π-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium–Benzene and Cobalt–Benzene Half Sandwiches

Journal of Chemical Theory and Computation ◽

10.1021/ct300887t ◽

2012 ◽

Vol 9 (1) ◽

pp. 390-400 ◽

Cited By ~ 17

Author(s):

L. Horváthová ◽

M. Dubecký ◽

L. Mitas ◽

I. Štich

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Quantum Monte Carlo ◽

Monte Carlo Study

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Thermal hysteresis loop of the spin-state in nanoparticles of transition metal complexes: Monte Carlo simulations on an Ising-like model

Chemical Communications ◽

10.1039/b506643c ◽

2005 ◽

pp. 3933 ◽

Cited By ~ 51

Author(s):

Tohru Kawamoto ◽

Shuji Abe

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Monte Carlo Simulations ◽

Metal Complexes ◽

Hysteresis Loop ◽

Transition Metal Complexes ◽

Spin State ◽

Thermal Hysteresis ◽

Thermal Hysteresis Loop

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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule

Journal of Chemical Theory and Computation ◽

10.1021/ct5004252 ◽

2014 ◽

Vol 10 (12) ◽

pp. 5286-5296 ◽

Cited By ~ 31

Author(s):

Michel Caffarel ◽

Emmanuel Giner ◽

Anthony Scemama ◽

Alejandro Ramírez-Solís

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Transition Metal ◽

Density Distribution ◽

Quantum Monte Carlo ◽

Density Functional ◽

Monte Carlo Study ◽

Open Shell ◽

Functional Theory ◽

Hartree Fock

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Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

Inorganic Chemistry Frontiers ◽

10.1039/c9qi01278h ◽

2020 ◽

Vol 7 (3) ◽

pp. 786-794 ◽

Cited By ~ 3

Author(s):

Jingqi Han ◽

Kin-Man Tang ◽

Shun-Cheung Cheng ◽

Chi-On Ng ◽

Yuen-Kiu Chun ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Carbene Complexes ◽

New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

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