On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

Synthesis, Structure, and Applications of α-Cationic Phosphines

(2016) Manuel Alcarazo   ACCOUNTS OF CHEMICAL RESEARCH

A Quantitative Description of the σ-Donor and π-Acceptor Properties of Substituted Phenanthrolines

(2016) G. Attilio Ardizzoia et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Direct Measure of Metal–Ligand Bonding Replacing the Tolman Electronic Parameter

(2016) Dani Setiawan et al.   INORGANIC CHEMISTRY

Classification of the Electronic Properties of Chelating Ligands in cis-[LL′Rh(CO)2] Complexes

(2016) Yves Canac et al.   INORGANIC CHEMISTRY

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

(2016) Andrea Salvadori et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes

(2016) Giovanni Bistoni et al.   Chemical Science

Impact of Coordination Geometry, Bite Angle, and Trans Influence on Metal–Ligand Covalency in Phenyl-Substituted Phosphine Complexes of Ni and Pd

(2015) Courtney M. Donahue et al.   INORGANIC CHEMISTRY

Gold–superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study

(2015) Sergio Rampino et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-displacement analysis via natural orbitals for chemical valence: Charge transfer effects in coordination chemistry

(2015) Giovanni Bistoni et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States

(2015) Hana Kvapilová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool

(2014) Daniele Licari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screening substituent and backbone effects on the properties of bidentate P,P-donor ligands (LKB-PPscreen)

(2012) Jesús Jover et al.   DALTON TRANSACTIONS

“In situ” Activation of Racemic RuII Complexes: Separation of trans and cis Species and Their Application in Asymmetric Reduction

(2012) Giorgio Facchetti et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

(2012) Jesús Jover et al.   ORGANOMETALLICS

Donor–Acceptor Properties of Bidentate Phosphines. DFT Study of Nickel Carbonyls and Molecular Dihydrogen Complexes

(2012) Charity Flener Lovitt et al.   ORGANOMETALLICS

Do ν(CO) Stretching Frequencies in Metal Carbonyl Complexes Unequivocally Correlate with the Intrinsic Electron-Donicity of Ancillary Ligands?

(2011) Dmitry A. Valyaev et al.   CHEMISTRY-A EUROPEAN JOURNAL

Toward anharmonic computations of vibrational spectra for large molecular systems

(2011) Vincenzo Barone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

3-(Hydroxy(phenyl)methyl)azetidin-2-ones obtained via catalytic asymmetric hydrogenation or by biotransformation

(2011) Isabella Rimoldi et al.   TETRAHEDRON-ASYMMETRY

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models

(2009) Natalie Fey   DALTON TRANSACTIONS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Toward a Combined DFT/QTAIM Description of Agostic Bonds: The Critical Case of a Nb(III) Complex

(2009) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tolman’s Electronic Parameters for Divalent Carbon(0) Compounds

(2009) Ralf Tonner et al.   ORGANOMETALLICS

Bond Orbitals from Chemical Valence Theory

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Descriptors for Chelating P,P- and P,N-Donor Ligands1

(2008) Natalie Fey et al.   ORGANOMETALLICS

On the properties of natural orbitals for chemical valence

(2008) Mariusz Radoń   THEORETICAL CHEMISTRY ACCOUNTS

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

(2007) Leonardo Belpassi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY