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List of works by Marta B Ferraro

A Distributed Computing Method for Crystal Structure Prediction of Flexible Molecules:  An Application to N-(2-Dimethyl-4,5-dinitrophenyl) Acetamide.

scientific article published in January 2007

A third blind test of crystal structure prediction.

scientific article published on 23 September 2005

Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions

scientific article published on 29 November 2011

Atomic partition of the optical rotatory power of methylhydroperoxide.

scientific article

Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity

scientific article published on 12 November 2018

Calculation of Hypershielding Contribution to Isotropic Nitrogen Shielding in Strong Magnetic Fields.

scientific article published in May 2009

Calculation of dipole-shielding polarizabilities (sigma(alphabetagamma)I): the influence of uniform electric field effects on the shielding of backbone nuclei in proteins

scientific article published in August 2003

Calculation of molecular magnetic properties within the Landau gauge

scientific article published on 01 May 1992

Calculation of the fourth-rank molecular hypermagnetizability of some small molecules

scientific article published on 01 May 2004

Can Induced Orbital Paramagnetism Be Controlled by Strong Magnetic Fields?

scientific article published on 01 November 2009

Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules.

scientific article published on 24 March 2016

Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study

scientific article published on 31 January 2019

Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.

scientific article

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.

scientific article published on October 2009

Diblock copolymer bilayers as model for polymersomes: A coarse grain approach.

scientific article published in June 2017

Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle

scientific article published on 13 November 2017

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation and their chiral discrimination

scientific article published on 01 September 2011

Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

scientific article published on 01 January 2008

Magnetizabilities of diatomic and linear triatomic molecules in a time-independent nonuniform magnetic field

scientific article

Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study

scientific article published on 01 June 2018

Modeling NMR chemical shifts: a comparison of charge models for solid state effects on 15N chemical shift tensors

scientific article published on 01 February 1998

Modeling solid-state effects on NMR chemical shifts using electrostatic models.

scientific article published in October 2004

Nonlinear response of the benzene molecule to strong magnetic fields.

scientific article published in February 2005

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study

scientific article published on 23 May 2012

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test

scientific article

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2 O2 , H2 S2 , H2 Se2 , and H2 Te2

scientific article published on 01 December 2018

The structures of two aldazines: [1,1'-(1E,1'E)-hydrazine-1,2-diylidenebis(methan-1-yl-1-ylidene)dinaphthalen-2-ol] (Lumogen) and 2,2'-(1E,1'E)-hydrazine-1,2-diylidenebis(methan-1-yl-1-ylidene)diphenol (salicylaldazine) in the solid state and in sol

scientific article

Theoretical Study of the Structure and Electronic Properties of Si3On(-) and Si6On(-) (n = 1-6) Clusters. Fragmentation and Formation Patterns.

scientific article published on September 2009

Theoretical prediction of atomic and electronic structure of neutral Si6O(m) (m = 1-11) clusters.

scientific article published in April 2009

Theoretical study of the 1:1 and 2:1 (homo- and heterochiral) complexes of XOOX' (X, X' = H, CH3) with lithium cation

scientific article published on 07 June 2011

Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field

scientific article published on 01 May 1994

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test

scientific article published on 17 November 2011

Transition fromexotoendoCu absorption in CuSinclusters: a genetic algorithms density functional theory study ⬇️

scientific article published on January 1, 2011

Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators

scientific article published on 01 August 2005

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