Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality

Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy

(2018) Marco Fusè et al.   CHEMICAL COMMUNICATIONS

Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic Framework

(2018) Matteo De Santis et al.   Journal of Chemical Theory and Computation

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

(2017) Marco Fusè et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

UCSF ChimeraX: Meeting modern challenges in visualization and analysis

(2017) Thomas D. Goddard et al.   PROTEIN SCIENCE

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

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

The Computational Road to Better Catalysts

(2014) Jesús Jover et al.   Chemistry-An Asian Journal

Molecular simulations and visualization: introduction and overview

(2014) Jonathan D. Hirst et al.   FARADAY DISCUSSIONS

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

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

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

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

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

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

Microscopic branching processes: The O + O2reaction and its relaxed potential representations

(2009) Sergio Rampino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

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

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

(2009) Sergio Rampino et al.   THEORETICAL CHEMISTRY ACCOUNTS

Bond Orbitals from Chemical Valence Theory

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

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