Simultaneous CO2 capture and functionalization: solvated electron precursors as novel catalysts

Co2 Capture ◽

Quantum Chemical ◽

Solvated Electron ◽

Solvated Electrons

Metal complexes with diffuse solvated electrons are proposed as alternative catalysts for the simultaneous CO2 capture and utilization. Quantum chemical calculations were used to study the reaction of CO2 with...

Quantum Chemical Calculations of Transition Metal Complexes

High Performance Computing in Science and Engineering ’03 ◽

10.1007/978-3-642-55876-4_27 ◽

2003 ◽

pp. 361-380

Author(s):

Stefan Erhardt ◽

Gernot Frenking

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Quantum Chemical

Stacking Interactions between Square-Planar Metal Complexes with 2,2′-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations

Crystal Growth & Design ◽

10.1021/cg500447h ◽

2014 ◽

Vol 14 (8) ◽

pp. 3880-3889 ◽

Cited By ~ 20

Author(s):

Predrag V. Petrović ◽

Goran V. Janjić ◽

Snežana D. Zarić

Keyword(s):

Metal Complexes ◽

Crystal Structures ◽

Quantum Chemical ◽

Stacking Interactions ◽

Square Planar

Quantum Chemical Calculations of Transition Metal Complexes

High Performance Computing in Science and Engineering 2000 ◽

10.1007/978-3-642-56548-9_19 ◽

2001 ◽

pp. 234-256

Author(s):

Jan Frunzke ◽

Gernot Frenking

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Quantum Chemical

Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

Dalton Transactions ◽

10.1039/d0dt03411h ◽

2021 ◽

Author(s):

Felipe Fantuzzi ◽

Marco Antonio Chaer Nascimento ◽

Bojana Ginovska ◽

R. Morris Bullock ◽

Simone Raugei

Keyword(s):

Metal Complexes ◽

Quantum Chemical ◽

Dft Study ◽

Hydrogen Molecules

A novel organometallic platform for activation and splitting of multiple H2 molecules is investigated by quantum chemical calculations.

Cover Feature: Structural Characterization and Lifetimes of Triple‐Stranded Helical Coinage Metal Complexes: Synthesis, Spectroscopy and Quantum Chemical Calculations (Chem. Eur. J. 47/2020)

Chemistry - A European Journal ◽

10.1002/chem.202003568 ◽

2020 ◽

Vol 26 (47) ◽

pp. 10644-10644

Author(s):

Hanna E. Wagner ◽

Patrick Di Martino‐Fumo ◽

Pit Boden ◽

Manuel Zimmer ◽

Willem Klopper ◽

...

Keyword(s):

Metal Complexes ◽

Structural Characterization ◽

Quantum Chemical ◽

Coinage Metal

Mixed ligand metal-complexes of tridentate N, N, S pyrazole containing Schiff base and 2-amino-1-ethylbenzimidazole: Synthesis, structure, spectroscopic studies and quantum-chemical calculations

Polyhedron ◽

10.1016/j.poly.2017.05.048 ◽

2017 ◽

Vol 133 ◽

pp. 245-256 ◽

Cited By ~ 8

Author(s):

V.G. Vlasenko ◽

D.A. Garnovskii ◽

G.G. Aleksandrov ◽

N.I. Makarova ◽

S.I. Levchenkov ◽

...

Keyword(s):

Schiff Base ◽

Metal Complexes ◽

Quantum Chemical ◽

Spectroscopic Studies ◽

Mixed Ligand

The relative stability of macrotricyclic metal complexes in M(II)-thiocarbohydrazide-acetone (M = Mn, Fe, Co, Ni, Cu, Zn) ternary systems according to the data of quantum-chemical calculations

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024411010055 ◽

2010 ◽

Vol 85 (1) ◽

pp. 152-155 ◽

Cited By ~ 10

Author(s):

D. V. Chachkov ◽

O. V. Mikhailov

Keyword(s):

Metal Complexes ◽

Relative Stability ◽

Quantum Chemical ◽

Ternary Systems

Geometry of excited states of transition metal complexes from resonance Raman data and quantum chemical calculations

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00977-6 ◽

2002 ◽

Vol 361 (3-4) ◽

pp. 196-202 ◽

Cited By ~ 5

Author(s):

V.I Baranovski ◽

O.O Lubimova ◽

A.A Makarov ◽

O.V Sizova

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Excited States ◽

Quantum Chemical ◽

Resonance Raman

Quantum-chemical calculations of transition metal complexes with acrolein as intermediates in homogeneous and heterogeneous catalytic oxidation of hydrocarbons

Journal of Molecular Catalysis ◽

10.1016/0304-5102(77)80047-3 ◽

1977 ◽

Vol 3 (1-3) ◽

pp. 213-220 ◽

Cited By ~ 12

Author(s):

J. Haber ◽

M. Sochacka-Witko ◽

A. Gołȩbiewski

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Catalytic Oxidation ◽

Quantum Chemical ◽

Heterogeneous Catalytic ◽

Oxidation Of Hydrocarbons

Quantum Chemical Calculations on Alkali Metal Complexes

Calixarenes 2001 ◽

10.1007/0-306-47522-7_18 ◽

2006 ◽

pp. 334-345

Author(s):

Jérôme Golebiowski ◽

Véronique Lamare ◽

Manuel F. Ruiz-López

Keyword(s):

Alkali Metal ◽

Metal Complexes ◽

Quantum Chemical ◽

Alkali Metal Complexes