A. M. Saitta

发表

Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy.

R. Gebauer, S. Baroni, B. Walker, 2005, Physical review letters.

Clar's theory, pi-electron distribution, and geometry of graphene nanoribbons.

M. Lazzeri, F. Mauri, A. Seitsonen, 2010, Journal of the American Chemical Society.

Miller experiments in atomistic computer simulations

Franz Saija, A. M. Saitta, F. Saija, 2014, Proceedings of the National Academy of Sciences.

Prebiotic chemistry and origins of life research with atomistic computer simulations.

A. M. Saitta, F. Pietrucci, Andrea Pérez-Villa, 2020, Physics of life reviews.

Quantum versus classical protons in pure and salty ice under pressure

A. M. Saitta, F. Finocchi, P. Depondt, 2016 .

Local structure of condensed zinc oxide

Sakura Pascarelli, A. M. Saitta, A. Polian, 2003 .

Variations in the work function of doped single- and few-layer graphene assessed by Kelvin probe force microscopy and density functional theory

Andreas Stemmer, Francesco Mauri, Dominik Ziegler, 2011 .

Synthesis of RNA Nucleotides in Plausible Prebiotic Conditions from ab Initio Computer Simulations.

A. M. Saitta, M. Maurel, J. Lambert, 2018, The journal of physical chemistry letters.

Structural characterization of eutectic aqueous NaCl solutions under variable temperature and pressure conditions.

A. M. Saitta, M. Salanne, T. Hansen, 2015, Physical chemistry chemical physics : PCCP.

The preparation and structure of salty ice VII under pressure.

A. M. Saitta, T. Strässle, T. Hansen, 2009, Nature materials.

In situ neutron diffraction studies of high density amorphous ice under pressure

J. Loveday, A. M. Saitta, G. Rousse, 2005 .

Navigating at Will on the Water Phase Diagram.

A. M. Saitta, M. Salanne, F. Pietrucci, 2017, Physical review letters.

Unifying description of the wurtzite-to-rocksalt phase transition in wide-gap semiconductors: The effect of d electrons on the elastic constants

A. Marco Saitta, A. M. Saitta, F. Decremps, 2004 .

X-ray diffraction study of phase transformation dynamics of Fe and Fe-Si alloys along the shock Hugoniot using an x-ray free electron laser

Y. Inubushi, T. Togashi, M. Yabashi, 2022, Physical Review B.

Nature of the polyamorphic transition in ice under pressure.

J. Loveday, A. M. Saitta, G. Rousse, 2005, Physical review letters.

Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics.

M. Casula, A. M. Saitta, S. Sorella, 2017, Journal of chemical theory and computation.

High-pressure Raman spectroscopy study of wurtzite ZnO

A. M. Saitta, A. Polian, J. Chervin, 2002 .

Vibrational properties of delafossite CuGa O2 at ambient and high pressures

A. M. Saitta, A. Polian, J. Chervin, 2005 .

Combining Machine Learning Approaches and Accurate Ab Initio Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution.

A. M. Saitta, F. Pietrucci, T. Devergne, 2022, Journal of chemical theory and computation.

Chemical Decomposition of the TFSI Anion Under Aqueous Basic Conditions

A. Grimaud, J. Tarascon, A. M. Saitta, 2021, PRX Energy.

Synthesis of RNA Nucleotides in Plausible Prebiotic Conditions from ab Initio Computer Simulations.

A. M. Saitta, M. Maurel, J. Lambert, 2018, The journal of physical chemistry letters.

High density amorphous ices: disordered water towards close packing.

J. Loveday, A. M. Saitta, G. Rousse, 2004, The Journal of chemical physics.

Kohn anomalies and non-adiabaticity in doped carbon nanotubes

M. Lazzeri, F. Mauri, A. M. Saitta, 2007, cond-mat/0702493.

Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001).

L. Paulatto, A. M. Saitta, F. Finocchi, 2015, Physical chemistry chemical physics : PCCP.

Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy.

R. Gebauer, S. Baroni, B. Walker, 2005, Physical review letters.

Influence of a knot on the strength of a polymer strand

M. Klein, A. M. Saitta, E. Wasserman, 1999, Nature.

Structure of carbon dioxide phase IV: breakdown of the intermediate bonding state scenario.

A. M. Saitta, V. Giordano, P. Munsch, 2009, Physical review letters.

Multiple ionic-plasmon resonances in naturally occurring multiwall nanotubes: infrared spectra of chrysotile asbestos.

C. Brouder, F. Mauri, A. M. Saitta, 2002, Physical review letters.

Phonon dispersion of ice under pressure.

A. M. Saitta, S. Klotz, M. Braden, 2004, Physical review letters.

Critical Assessment of Data-Driven versus Heuristic Reaction Coordinates in Solution Chemistry.

A. M. Saitta, F. Pietrucci, Léon Huet, 2022, The journal of physical chemistry. A.

Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH

Stefano de Gironcoli, S. Baroni, A. M. Saitta, 1996, Physical Review Letters.

Erratum: Vibrational properties of delafossite CuGaO 2 at ambient and high pressures [Phys. Rev. B 72, 064301 (2005)]

A. M. Saitta, A. Polian, J. Chervin, 2006 .

Raman spectrum of ammonia IV

M. Lazzeri, A. M. Saitta, B. Canny, 2006 .

Six-fold-coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure.

A. M. Saitta, A. Polian, J. Itié, 2007, Nature materials.

First-principles calculation of the infrared spectrum of lizardite

F. Mauri, A. M. Saitta, F. Guyot, 2002 .

First-principles modeling of the infrared spectrum of kaolinite

A. Marco Saitta, Francesco Mauri, Georges Calas, 2001 .

First-principles study of OH-stretching modes in kaolinite, dickite, and nacrite

M. Lazzeri, F. Mauri, A. M. Saitta, 2005 .

Prebiotic synthesis of nucleic acids and their building blocks at the atomic level - merging models and mechanisms from advanced computations and experiments.

A. M. Saitta, J. Šponer, J. Šponer, 2016, Physical chemistry chemical physics : PCCP.

Hydrothermal Decomposition of Amino Acids and Origins of Prebiotic Meteoritic Organic Compounds.

Fabio Pietrucci, A. M. Saitta, J. Elsila, 2018, ACS earth & space chemistry.

The trisulfur radical ion S3•− controls platinum transport by hydrothermal fluids

J. Hazemann, A. M. Saitta, D. Testemale, 2021, Proceedings of the National Academy of Sciences.

Structure of the intermediate phase of PbTe at high pressure.

J. Rodríguez-Carvajal, A. M. Saitta, M. Mezouar, 2005 .

One-step electric-field driven methane and formaldehyde synthesis from liquid methanol† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04269d Click here for additional data file. Click here for additional data file.

A. M. Saitta, F. Guyot, F. Pietrucci, 2016, Chemical science.

Free Energy Calculations of Electric Field-Induced Chemistry

A. M. Saitta, F. Pietrucci, F. Saija, 2019, Computational Approaches for Chemistry Under Extreme Conditions.

Novel electrochemical route to cleaner fuel dimethyl ether

A. M. Saitta, J. Šponer, J. Šponer, 2017, Scientific Reports.

Influence of a knot on the stretching-induced crystallization of a polymer

M. Klein, A. M. Saitta, 2002 .

Polyethylene under tensil load: Strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations

M. Klein, A. M. Saitta, 1999, cond-mat/9909013.

Liquid methanol under a static electric field.

A. M. Saitta, F. Saija, P. Giaquinta, 2015, The Journal of chemical physics.

Ab Initio Molecular Dynamics Study of Methanol-Water Mixtures under External Electric Fields

J. Šponer, A. M. Saitta, F. Saija, 2020, Molecules.

Ab initio molecular dynamics study of dissociation of water under an electric field.

A. M. Saitta, F. Saija, P. Giaquinta, 2012, Physical review letters.

Translational and rotational diffusion in water in the Gigapascal range.

A. M. Saitta, J. Teixeira, S. Klotz, 2013, Physical review letters.

Topologically frustrated ionisation in a water-ammonia ice mixture

J. Loveday, A. M. Saitta, F. Finocchi, 2017, Nature Communications.

Effects of disorder on the optical gap of (Zn,Mg)(S,Se)

Stefano de Gironcoli, S. Baroni, A. M. Saitta, 1999 .

Formation of nucleobases in a Miller–Urey reducing atmosphere

V. Shestivska, A. M. Saitta, F. Pietrucci, 2017, Proceedings of the National Academy of Sciences.

Thermal dependence of the hydrated proton and optimal proton transfer

M. Casula, A. M. Saitta, T. Morresi, 2023, 2301.01825.

Step by Step Strecker Amino Acid Synthesis from Ab Initio Prebiotic Chemistry.

A. M. Saitta, F. Pietrucci, T. Magrino, 2021, The journal of physical chemistry letters.

Sulfur radical species form gold deposits on Earth

J. Hazemann, O. Proux, A. Seitsonen, 2015, Proceedings of the National Academy of Sciences.

Prebiotic synthesis initiated in formaldehyde by laser plasma simulating high-velocity impacts

V. Shestivska, A. M. Saitta, L. Juha, 2019, Astronomy & Astrophysics.

Structure and phase diagram of high-density water: the role of interstitial molecules.

A. M. Saitta, F. Datchi, 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

Giant nonadiabatic effects in layer metals: raman spectra of intercalated graphite explained.

M. Calandra, M. Lazzeri, F. Mauri, 2008, Physical review letters.

The thermodynamic stability and simulated STM images of graphene nanoribbons

M. Lazzeri, F. Mauri, A. Seitsonen, 2009 .

Quantum Monte Carlo Study of the Protonated Water Dimer.

F. Mauri, M. Casula, A. M. Saitta, 2013, Journal of chemical theory and computation.

Effect of salt on the H-bond symmetrization in ice

A. M. Saitta, A. Goncharov, P. Gillet, 2015, Proceedings of the National Academy of Sciences.

Topologically frustrated ionisation in a water-ammonia ice mixture

A. M. Saitta, F. Finocchi, C. Liu, 2017, Nature Communications.

Structure of dense liquid water by neutron scattering to 6.5 GPa and 670 K.

J. Loveday, A. M. Saitta, Y. Le Godec, 2006, Physical review letters.

Formic Acid Synthesis in a Water–Mineral System: Major Role of the Interface

A. M. Saitta, F. Guyot, F. Pietrucci, 2020, The Journal of Physical Chemistry C.

Doping in carbon nanotubes probed by Raman and transport measurements.

M. Lazzeri, F. Mauri, A. M. Saitta, 2007, Physical review letters.

Probing ice VII crystallization from amorphous NaCl-D2O solutions at gigapascal pressures.

A. M. Saitta, M. Salanne, Adriaan-Alexander Ludl, 2017, Physical chemistry chemical physics : PCCP.

Pressure-induced polyamorphism in salty water.

A. M. Saitta, S. Klotz, J. Philippe, 2011, Physical review letters.

Free energy calculations and unbiased dynamics reveal a continuous liquid-liquid transition in water no man's land

A. M. Saitta, F. Pietrucci, Alexandre Jedrecy, 2021, 2106.08263.

On the link between polyamorphism and liquid-liquid transition: The case of salty water.

A. M. Saitta, J. Teixeira, F. Pietrucci, 2019, Journal of Chemical Physics.

Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios

Fabio Pietrucci, A. M. Saitta, F. Pietrucci, 2015, Proceedings of the National Academy of Sciences.

Effect of electric field orientation on the mechanical and electrical properties of water ices: an ab-initio study.

A. M. Saitta, F. Saija, P. Giaquinta, 2014, The journal of physical chemistry. B.

Proton conduction in water ices under an electric field.

A. M. Saitta, F. Saija, P. Giaquinta, 2014, The journal of physical chemistry. B.

Ab initio study of gap opening and screening effects in gated bilayer graphene

A. Marco Saitta, Francesco Mauri, M. Lazzeri, 2009, 0902.4615.

Superconductivity in doped sp3 semiconductors: the case of the clathrates.

G. Rignanese, X. Blase, D. Connétable, 2003, Physical review letters.

Van der Waals effects in ab initio water at ambient and supercritical conditions.

A. Seitsonen, A. M. Saitta, R. Vuilleumier, 2011, The Journal of chemical physics.

Structure, stability, edge states, and aromaticity of graphene ribbons.

Francesco Mauri, M. Lazzeri, F. Mauri, 2008, Physical review letters.

Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

A. M. Saitta, A. Oganov, Z. Raza, 2014, Scientific Reports.

Solid ammonia at high pressure : A single-crystal x-ray diffraction study to 123 GPa

A. M. Saitta, M. Gauthier, B. Canny, 2006 .

Rubidium localization in single-walled carbon nanotube bundles: Structural study

A. M. Saitta, G. André, N. Bendiab, 2008 .

Proton disorder and superionicity in hot dense ammonia ice.

A. M. Saitta, F. Datchi, S. Ninet, 2012, Physical review letters.

Carbon Dioxide under Earth Mantle Conditions: From a Molecular Liquid through a Reactive Fluid to Polymeric Regimes.

A. M. Saitta, F. Pietrucci, M. Moog, 2021, The journal of physical chemistry. A.

Polymeric phase V of carbon dioxide has not been recovered at ambient pressure and has a unique structure

A. M. Saitta, F. Pietrucci, F. Datchi, 2017, Proceedings of the National Academy of Sciences.

High energy density mixed polymeric phase from carbon monoxide and nitrogen.

A. M. Saitta, C. Pickard, Z. Raza, 2013, Physical review letters.

Experimental and theoretical evidence for an ionic crystal of ammonia at high pressure

Paul Dumas, Chris J. Pickard, Mohamed Mezouar, 2014 .

Quantum-driven phase transition in ice described via an efficient Langevin approach

A. M. Saitta, F. Finocchi, P. Depondt, 2014 .

Probing the electrostatic environment of bilayer graphene using Raman spectra

M. Lazzeri, F. Mauri, A. M. Saitta, 2009 .

Statistical entropy and density maximum anomaly in liquid water

A. Marco Saitta, Paolo V. Giaquinta, Franz Saija, 2003 .

Synthesis of (d)-erythrose from glycolaldehyde aqueous solutions under electric field.

A. M. Saitta, J. Šponer, J. Šponer, 2018, Chemical communications.

Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia

M. Lazzeri, F. Mauri, A. Seitsonen, 2010, 1009.1808.

Reply to comments on "Prebiotic chemistry and origins of life research with atomistic computer simulations".

A. M. Saitta, F. Pietrucci, Andrea Pérez-Villa, 2020, Physics of life reviews.

Unsupervised Exploration of MoS2 Nanocluster Configurations: Structures, Energetics, and Electronic Properties

Fabio Pietrucci, Mathieu Moog, Sofiane Schaack, 2019, The Journal of Physical Chemistry C.

STRUCTURAL AND ELECTRONIC PROPERTIES OF A WIDE-GAP QUATERNARY SOLID SOLUTION : (ZN, MG) (S, SE)

Stefano de Gironcoli, S. Baroni, A. M. Saitta, 1998 .

Probing the doping in metallic and semiconducting carbon nanotubes by Raman and transport measurements

M. Lazzeri, F. Mauri, A. M. Saitta, 2007, 0709.0727.

Entropy from Correlations in TIP4P Water.

Franz Saija, Santi Prestipino, A. M. Saitta, 2010, Journal of chemical theory and computation.

Breakdown of the adiabatic approximation in a doped graphene monolayer and in metallic carbon nanotubes

M. Lazzeri, F. Mauri, A. M. Saitta, 2007 .

Data-driven path collective variables

A. M. Saitta, B. Rotenberg, M. Salanne, 2023, Journal of Chemical Theory and Computation.

Free energy calculations and unbiased molecular dynamics targeting the liquid-liquid transition in water no man's land.

A. M. Saitta, F. Pietrucci, Alexandre Jedrecy, 2022, The Journal of chemical physics.

Miller experiments in atomistic computer simulations

A. M. Saitta, F. Saija, 2014, Proceedings of the National Academy of Sciences.

Stability of 2',3' and 3',5' cyclic nucleotides in formamide and in water: a theoretical insight into the factors controlling the accumulation of nucleic acid building blocks in a prebiotic pool.

A. M. Saitta, J. Šponer, J. Šponer, 2017, Physical chemistry chemical physics : PCCP.