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List of works by Susanna Monti

1,2-disubstituted cyclohexane derived tripeptide aldehydes as novel selective thrombin inhibitors.

scientific article

A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation

scientific article published on 30 June 2020

Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.

scientific article

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

scientific article published on 3 December 2009

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations.

scientific article published on 19 August 2011

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

scientific article published on 19 January 2011

Binuclear transition metal complexes on gold: Molecular orientation by angular dependent NEXAFS spectroscopy

Cellulose Nanofiber-Graphene Oxide Biohybrids: Disclosing the Self-Assembly and Copper-Ion Adsorption Using Advanced Microscopy and ReaxFF Simulations

scientific article published on 12 June 2018

Characterization of Supramolecular Polyphenol−Chromium(III) Clusters by Molecular Dynamics Simulations

scientific article published in July 2006

Cholic acid derivatives containing both 2-naphthylcarbamate and 3,5-dinitrophenylcarbamate groups: a combined circular dichroism-molecular mechanics approach to the definition of their molecular conformation.

scientific article published in April 2003

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing

scholarly article

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.

scientific article

Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3',4,4',7-flavanpentol.

scientific article

Computational study of the one- and two-photon absorption and circular dichroism of (L)-tryptophan

scientific article published in May 2010

Conformation and orientation of tetraalanine in a lyotropic liquid crystal studied by nuclear magnetic resonance

scientific article

Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study

scientific article

Cysteine on TiO2(110): a theoretical study by reactive dynamics and photoemission spectra simulation

scientific article published on 18 July 2014

DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach

scientific article published on 15 September 2010

Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations

scientific article published on 15 June 2016

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.

scientific article

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study

scientific article

Experimental and theoretical XPS and NEXAFS studies of N-methylacetamide and N-methyltrifluoroacetamide

scientific article published on 22 December 2015

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.

scientific article

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

scientific article published on 02 December 2010

Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution.

scientific article published on 19 November 2012

Hydration of cyanin dyes.

scientific article published in March 2010

Influence of structural features on the self-assembly of short ionic oligopeptides

Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations

scientific article

Interaction of β-Sheet Folds with a Gold Surface ⬇️

scientific article published on June 7, 2011

Ionic peptide aggregation: exploration of conformational dynamics in aqueous solution by computational techniques

scientific article published on 01 February 2007

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

scientific article

Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches.

scientific article published in December 2009

Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics

scientific article published on 20 February 2019

Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics

scientific article published on 22 January 2020

Molecular dynamics and Monte Carlo simulations for the structure of the aqueous trimethylammonium chloride solution in the 0.2–1 molar range ⬇️

scientific article published on February 26, 2011

Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation

Multivalent ion-induced re-entrant transition of carboxylated cellulose nanofibrils and its influence on nanomaterials' properties

scientific article published on 04 June 2020

Novel imidazole-based combretastatin A-4 analogues: evaluation of their in vitro antitumor activity and molecular modeling study of their binding to the colchicine site of tubulin.

scientific article published on 6 September 2006

Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach.

scientific article published on 25 May 2016

Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces

scientific article published on 24 March 2010

Parametrization of a Reactive Force Field (ReaxFF) for Molecular Dynamics Simulations of Si Nanoparticles.

scientific article published on 22 June 2017

Peptide-TiO2 surface interaction in solution by ab initio and molecular dynamics simulations

scientific article published on 01 March 2006

Peptide/TiO2 surface interaction: a theoretical and experimental study on the structure of adsorbed ALA-GLU and ALA-LYS.

scientific article

Peptides adsorption on TiO2 and Au: Molecular organization investigated by NEXAFS, XPS and IR

Quantum molecular dynamics study of water on TiO2(110) surface

scientific article published on 01 August 2008

ReaxFF Simulations of Lignin Fragmentation on a Palladium-Based Heterogeneous Catalyst in Methanol-Water Solution

scientific article published on 30 August 2018

Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA.

scientific article published on 16 September 2009

Simulating DNA hybridization on an amine-functionalized silicon substrate.

scientific article published in July 2010

Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics.

scientific article published on 6 January 2016

Simulations of lipid adsorption on TiO2 surfaces in solution.

scientific article published on 20 August 2008

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

scientific article published on 31 January 2011

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

scientific article published on August 2014

Structure and dynamics of the hydrogen-bond network around (R,R)-pterocarpans with biological activity in aqueous solution

scientific article published on 01 September 2005

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.

scientific article published on 28 November 2012

Study of the interaction of GFG tripeptide with cesium perfluorooctanoate micelles by means of NMR spectroscopy and MD simulations.

scientific article

Surface-Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations.

scientific article

Synthesis of biphenylyltetrazole derivatives of 1-aminopyrroles as angiotensin II antagonists

scientific article published on 01 January 1999

The effects of ferulic acid on β-amyloid fibrillar structures investigated through experimental and computational techniques

scientific article published on 3 January 2013

Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution

scientific article published on 27 September 2016

Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110)

scientific article published on 30 July 2013

Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures

scientific article published on 03 November 2011

Toward Sustainable Li-Ion Battery Recycling: Green Metal–Organic Framework as a Molecular Sieve for the Selective Separation of Cobalt and Nickel

scientific article published in 2021

Toward the Supramolecular Structure of Collagen: A Molecular Dynamics Approach

scientific article published in June 2005

Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach

scientific article published in July 2006

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