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Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX′ (X, X′ = H, CH3) with Lithium Cation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (26), p.7805-7810

2011

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Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules

Journal of computational chemistry, 2021-09, Vol.42 (25), p.1772-1782

2021

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

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2016-08, Vol.72 (4), p.439-459

2016

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Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer

The Journal of chemical physics, 2023-11, Vol.159 (17)

2023

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

Acta crystallographica. Section B, Structural science, 2011-12, Vol.67 (6), p.535-551

2011

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A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives

Chemphyschem, 2021-04, Vol.22 (8), p.764-774

2021

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

Journal of computational chemistry, 2016-06, Vol.37 (17), p.1552-1558

2016

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Crystal structure prediction from first principles: The crystal structures of glycine

Chemical physics letters, 2015-04, Vol.626, p.20-24

2015

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The Effects of Calcium on Lipid–Protein Interactions and Ion Flux in the Cx26 Connexon Embedded into a POPC Bilayer

The Journal of membrane biology, 2019-10, Vol.252 (4-5), p.451-464

2019

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

The Journal of chemical physics, 2018-06, Vol.148 (21), p.214901-214901

2018

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

The Journal of chemical physics, 2017-06, Vol.146 (24), p.244904-244904

2017

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

Computational biology and chemistry, 2018-12, Vol.77, p.331-342

2018

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Magnesium interactions with a CX26 connexon in lipid bilayers

Journal of molecular modeling, 2019-08, Vol.25 (8), p.232-232, Article 232

2019

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Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT‑D Study Using Quantum Espresso

Crystal growth & design, 2013-05, Vol.13 (5), p.2181-2189

2013

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Study of the Lamellar and Micellar Phases of Pluronic F127: A Molecular Dynamics Approach

Processes, 2019-09, Vol.7 (9), p.606

2019

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

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.3995-4001

2011

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

Journal of computational chemistry, 2012-09, Vol.33 (23), p.1845-1853

2012

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Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ = H, CH 3 ) with lithium cation and their chiral discrimination

The Journal of chemical physics, 2011-09, Vol.135 (10), p.104116-104116-9

2011

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

Journal of computational chemistry, 2009-10, Vol.30 (13), p.1973-1985

2009

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From NMR spectra to structure

Concepts in magnetic resonance. Part A, Bridging education and research, 2013-11, Vol.42 (6), p.261-289

2013

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On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide

Molecular physics, 2014-06, Vol.112 (12), p.1624-1632

2014

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Special Issue on Recent Advances in Nuclear Magnetic Shielding Theory

International journal of molecular sciences, 2002-08, Vol.3 (8), p.856-857

Ferraro, Marta

2002

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

Journal of chemical theory and computation, 2009-09, Vol.5 (9), p.2265-2273

2009

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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 solution

Magnetic resonance in chemistry, 2013-09, Vol.51 (9), p.530-540

2013

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

Journal of chemical theory and computation, 2009-05, Vol.5 (5), p.1343-1349

2009

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Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX′ (X, X′ = H, CH3) with Lithium Cation

Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules

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

Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer

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

A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives

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

Crystal structure prediction from first principles: The crystal structures of glycine

The Effects of Calcium on Lipid–Protein Interactions and Ion Flux in the Cx26 Connexon Embedded into a POPC Bilayer

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

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

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

Magnesium interactions with a CX26 connexon in lipid bilayers

Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT‑D Study Using Quantum Espresso

Study of the Lamellar and Micellar Phases of Pluronic F127: A Molecular Dynamics Approach

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

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

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ = H, CH 3 ) with lithium cation and their chiral discrimination

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

From NMR spectra to structure

On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide

Special Issue on Recent Advances in Nuclear Magnetic Shielding Theory

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

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 solution

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

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