S. Sanvito

发表

Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

D. O’Regan, Subhayan Roychoudhury, S. Sanvito, 2018, 1802.01669.

Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate

Stefano Sanvito, Ivan Rungger, Kapildeb Dolui, 2013, 1301.2491.

Ultrafast demagnetizing fields from first principles

S. Sanvito, J. Simoni, M. Stamenova, 2017 .

Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

P. Majumdar, P. Delugas, A. Filippetti, 2011, 1105.0647.

Surfing multiple conformation-property landscapes via machine learning: Designing magnetic anisotropy

S. Sanvito, A. Lunghi, 2019, 1911.02263.

Spin and molecular electronics in atomically generated orbital landscapes

J. Ferrer, C. Lambert, V. García-Suárez, 2006 .

Machine learning density functional theory for the Hubbard model

S. Sanvito, R. Tiwari, J. Nelson, 2018, Physical Review B.

Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4

S. Sanvito, C. Ederer, T. Archer, 2013, 1301.2541.

Accelerated discovery of new magnets in the Heusler alloy family

S. Curtarolo, Junkai Xue, M. Venkatesan, 2017, Science Advances.

First-principles investigation of spin-phonon coupling in vanadium-based molecular spin qubits

S. Sanvito, Stefano Benci, R. Torre, 2019, 1904.04922.

Ferromagnetism driven by intrinsic point defects in HfO(2).

S. Sanvito, C. Das Pemmaraju, 2005, Physical review letters.

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

Marco Buongiorno Nardelli, Gus L. W. Hart, Stefano Curtarolo, 2012 .

Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics

Jun Wang, Kangho Lee, Stefano Sanvito, 2015, Nature Communications.

Lattice distortion effects on the magnetostructural phase transition of MnAs.

S. Sanvito, P. Santos, I. Rungger, 2005, Physical review letters.

Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations

G. Rignanese, S. Sanvito, I. Rungger, 2016, Scientific Reports.

Basal-Plane Functionalization of Chemically Exfoliated Molybdenum Disulfide by Diazonium Salts.

Jonathan N. Coleman, Stefano Sanvito, Andreas Hirsch, 2015, ACS nano.

Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersability of Exfoliated Nanosheets Varies Only Weakly between Compounds /v Sol (mol/ml) Characterisation of Dispersions

Mustafa Lotya, Stefano Sanvito, Robert Menzel, 2022 .

Possible doping strategies for MoS 2 monolayers: An ab initio study

S. Sanvito, K. Dolui, I. Rungger, 2013 .

N ov 2 01 5 Designing a fully-compensated half-metallic ferrimagnet

S. Sanvito, D. Maclaren, D. Betto, 2018 .

Designing a fully compensated half-metallic ferrimagnet

S. Sanvito, D. Maclaren, D. Betto, 2015, 1511.07923.

The Limit of Spin Lifetime in Solid-State Electronic Spins.

S. Sanvito, A. Lunghi, 2020, The journal of physical chemistry letters.

Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory

S. Sanvito, A. Akande, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Electronic Transport as a Driver for Self-Interaction-Corrected Methods

S. Sanvito, A. Pertsova, C. Canali, 2015 .

Conservation of angular momentum in ultrafast spin dynamics

S. Sanvito, J. Simoni, 2021, Physical Review B.

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules

D. O’Regan, Subhayan Roychoudhury, S. Sanvito, 2020, Scientific Reports.

Impurity band magnetism in organic semiconductors

S. Sanvito, A. Droghetti, 2019, Physical Review B.

Dirac-cone induced gating enhancement in single-molecule field-effect transistors.

H. Peng, S. Sanvito, Yanjie Su, 2019, Nanoscale.

Towards molecular spintronics

Stefano Sanvito, Alexandre R. Rocha, Colin J. Lambert, 2005, Nature materials.

In Situ Tuning of the Charge-Carrier Polarity in Imidazole-Linked Single-Molecule Junctions.

S. Sanvito, S. Hou, Yongfeng Wang, 2021, The journal of physical chemistry letters.

Nontrivial spatial dependence of the spin torques in L10 FePt-based tunneling junctions

S. Sanvito, M. O. Ellis, M. Galante, 2018, Physical Review B.

Theoretical Evaluation of [VIV(α-C3S5)3]2- as Nuclear-Spin-Sensitive Single-Molecule Spin Transistor.

S. Sanvito, M. Stamenova, A. Gaita-Ariño, 2016, The journal of physical chemistry letters.

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.).

S. Sanvito, A. Droghetti, L. Wagner, 2016, Journal of chemical theory and computation.

Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges.

S. Sanvito, A. Bilić, 2013, The Journal of chemical physics.

Efficient conducting channels formed by the π-π stacking in single [2,2]paracyclophane molecules.

S. Sanvito, S. Hou, Liqiang Xie, 2012, The Journal of chemical physics.

Electric field control of valence tautomeric interconversion in cobalt dioxolene.

S. Sanvito, A. Droghetti, 2011, Physical review letters.

Molecular spintronics: The rise of spinterface science

S. Sanvito, 2010 .

Energy alignment induced negative differential resistance: the role of hybrid states in aromatic molecular devices.

S. Sanvito, W. Fan, R. Q. Zhang, 2008, The Journal of chemical physics.

Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts

S. Sanvito, A. R. Rocha, 2004, cond-mat/0403351.

Synthesis of centimeter-size free-standing perovskite nanosheets from single-crystal lead bromide for optoelectronic devices

J. Donegan, J. Boland, V. Nicolosi, 2019, Scientific Reports.

Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains.

El Tayeb Bentria, S. Kais, S. Sanvito, 2017, ChemSusChem.

Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence

J. Gale, S. Sanvito, I. Rungger, 2010 .

Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning.

Raghvendra Mall, H. Bensmail, S. Sanvito, 2019, Physical chemistry chemical physics : PCCP.

Monte Carlo simulations of donor band exchange in (Zn,Co)O

S. Sanvito, R. Hanafin, 2007 .

Self-interaction effects in (Ga, Mn)As and (Ga, Mn)N

A. Filippetti, S. Sanvito, N. Spaldin, 2003, cond-mat/0302178.

Theoretical investigation of the structural, elastic, electronic, and dielectric properties of alkali-metal-based bismuth ternary chalcogenides

S. Sanvito, F. El-Mellouhi, A. Akande, 2020, Physical Review Materials.

Theoretical Evaluation of [VIV(α-C3S5)3]2- as Nuclear-Spin-Sensitive Single-Molecule Spin Transistor.

S. Sanvito, M. Stamenova, A. Gaita-Ariño, 2016, The journal of physical chemistry letters.

How do phonons relax molecular spins?

S. Sanvito, A. Lunghi, 2019, Science Advances.

First-Principles Investigation of Spin-Phonon Coupling in Vanadium-Based Molecular Spin Quantum Bits.

S. Sanvito, Stefano Benci, R. Torre, 2019, Inorganic chemistry.

Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory

S. Sanvito, P. Santini, S. Carretta, 2020, Nature Communications.

Ab-initio study on the possible doping strategies for MoS$_2$ monolayers

S. Sanvito, K. Dolui, I. Rungger, 2013, 1304.8056.

Spin-Phonon Relaxation in Molecular Qubits from First Principles Spin Dynamics

S. Sanvito, A. Lunghi, 2019, 1903.01424.

The Smeagol method for spin- and molecular-electronics

J. Ferrer, C. Lambert, S. Bailey, 2005, cond-mat/0510083.

Spectral neighbor representation for vector fields: Machine learning potentials including spin

S. Sanvito, M. Domina, M. Cobelli, 2022, Physical Review B.

Alloys and environmental related issues: Toward the computational design of pb-free and stable hybrid materials for solar cells

S. Kais, S. Sanvito, F. El-Mellouhi, 2017 .

Transition between large and small electron polaron at neutral ferroelectric domain walls in BiFeO$_3$

S. Sanvito, J. Hlinka, S. Korbel, 2021, 2108.11851.

Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

S. Sanvito, A. Lunghi, 2022, Nature Reviews Chemistry.

Prediction of large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier

S. Sanvito, I. Rungger, T. Archer, 2010, 1010.0902.

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3

Sabre Kais, Fedwa El-Mellouhi, Stefano Sanvito, 2014, Nature Communications.

Observation of quasi-two-dimensional Dirac fermions in ZrTe5

S. Sanvito, Hugen Yan, Z. An, 2015, 1510.00907.

Spin-Valve Effect in NiFe/MoS2/NiFe Junctions.

S. Sanvito, K. Dolui, I. Rungger, 2015, Nano letters.

Dimensionality-driven phonon softening and incipient charge density wave instability in TiS2

S. Sanvito, K. Dolui, 2016 .

The Jacobi-Legendre potential

S. Sanvito, M. Domina, M. Cobelli, 2022 .

Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy

S. Sanvito, N. Baadji, A. Hurley, 2012, 1203.6238.

Self-interaction errors in density-functional calculations of electronic transport.

K. Burke, C. Toher, A. Filippetti, 2005, Physical review letters.

Contact-induced spin polarization in carbon nanotubes

M. Ferreira, S. Sanvito, 2003, cond-mat/0311637.

Magnetization of electrodeposited nickel: Role of interstitial carbon

J. Coey, S. Sanvito, P. Stamenov, 2006 .

Efficient spin injection and giant magnetoresistance in Fe / MoS 2 / Fe junctions

S. Sanvito, K. Dolui, I. Rungger, 2014, 1404.3517.

Gate controlled spin pumping at a quantum spin Hall edge

S. Sanvito, A. Narayan, A. Hurley, 2013, 1311.7329.

Ab initio study of the magnetostructural properties of MnAs

S. Sanvito, I. Rungger, 2006, cond-mat/0601574.

Ferromagnetism and metallic state in digital (Ga, Mn)As heterostructures

S. Sanvito, 2003, cond-mat/0305615.

Density Functional Calculations for III–V Diluted Ferromagnetic Semiconductors: A Review

S. Sanvito, N. A. Hill, G. Theurich, 2001, cond-mat/0111300.

First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires.

S. Sanvito, S. Bhattacharya, T. Cathcart, 2014, The Journal of chemical physics.

An in- and ex-situ TEM study into the oxidisation of titanium (IV) sulphide

S. Haigh, V. Nicolosi, S. Sanvito, 2015, 1505.08074.

Effects of edge chemistry doping on graphene nanoribbon mobility

S. Sanvito, Y. Ouyang, J. Guo, 2010, 68th Device Research Conference.

Gate-tunable quantum oscillations in ambipolar Cd3As2 thin films

C. Zhang, Cheng Zhang, S. Sanvito, 2014, 1412.4380.

Multiprobe quantum spin Hall bars

S. Sanvito, A. Narayan, 2013, 1311.7330.

The nanoscale structure of the Pt-water double layer under bias revealed

S. Sanvito, M. Sulpizi, C. Cucinotta, 2019, 1905.11850.

Evidence for pressure-induced node-pair annihilation in C d 3 A s 2

Wenge Yang, Cheng Zhang, S. Sanvito, 2016, 1612.05874.

Magnetism of CoO polymorphs

S. Sanvito, T. Archer, R. Hanafin, 2008, 0801.1020.

First-principles study of the origin and nature of ferromagnetism in Ga 1-x Mn x As

P. Ordejón, S. Sanvito, N. A. Hill, 2000, cond-mat/0011050.

First-principles study of the origin and nature of ferromagnetism in Ga1ÀxMn xAs

S. Sanvito, N. A. Hill, P. N., 2001 .

Do As antisites destroy the ferromagnetism of (Ga,Mn)As?

S. Sanvito, N. A. Hill, 2000, cond-mat/0011372.

Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory

Subhayan Roychoudhury, S. Sanvito, C. Motta, 2015, 1510.07978.

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

A. M. Souza, S. Sanvito, I. Rungger, 2013, 1309.6981.

Proximity-induced topological state in graphene

S. Sanvito, A. Narayan, I. Popov, 2014, 1407.4008.

Spin-flip inelastic electron tunneling spectroscopy in atomic chains

S. Sanvito, N. Baadji, A. Hurley, 2011, 1103.2652.

Density Functional Study on the Deprotonation and Binding Mechanism of Imidazole on Gold Electrodes in an Aqueous Environment

S. Sanvito, Yongfeng Wang, Shimin Hou, 2022, The Journal of Physical Chemistry C.

Magnetism of wurtzite CoO nanoclusters

S. Sanvito, T. Archer, R. Hanafin, 2009, 0908.3632.

The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets

S. Sanvito, F. Totti, R. Sessoli, 2017, Nature Communications.

Atomic self-interaction correction for molecules and solids

D. Sánchez-Portal, S. Sanvito, C. D. Pemmaraju, 2006, cond-mat/0609325.

Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts

S. Sanvito, A. R. Rocha, 2004, cond-mat/0403351.

Spin-pumping and inelastic electron tunneling spectroscopy in topological insulators

S. Sanvito, A. Narayan, A. Hurley, 2012, 1209.1579.

Molecular-Spintronics: The Art of Driving Spin Through Molecules

S. Sanvito, A. R. Rocha, A. Rocha, 2006, cond-mat/0605239.

Electrical control of spin dynamics in finite one-dimensional systems

S. Sanvito, A. Pertsova, M. Stamenova, 2011, 1106.3687.

Electrostatic spin crossover effect in polar magnetic molecules.

S. Sanvito, G. Maruccio, N. Baadji, 2009, Nature materials.

Spin-polarized transport through single-molecule magnet Mn6 complexes.

E. Cremades, S. Sanvito, C. D. Pemmaraju, 2013, Nanoscale.

Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes.

G. Rignanese, S. Sanvito, A. R. Rocha, 2009, ACS nano.

Molecular spintronics.

S. Sanvito, 2019, Chemical Society reviews.

Giant resistance change across the phase transition in spin-crossover molecules.

S. Sanvito, N. Baadji, N Baadji, 2012, Physical review letters.

Molecular-Spintronics: The Art of Driving Spin Through Molecules

Stefano Sanvito, Alexandre Reily Rocha, S. Sanvito, 2006, cond-mat/0605239.

Observation of van der Waals Driven Self‐Assembly of MoSI Nanowires into a Low‐Symmetry Structure Using Aberration‐Corrected Electron Microscopy

Malcolm L. H. Green, J. Coleman, W. Blau, 2007 .

High transmission in ruthenium-benzene-ruthenium molecular junctions

X. Shen, S. Sanvito, Jing Ning, 2008 .

Reactivity of transition-metal alloys to oxygen and sulfur

S. Sanvito, R. Tiwari, J. Nelson, 2021, Physical Review Materials.

Charge carrier mobility in hybrid halide perovskites

Fedwa El-Mellouhi, Stefano Sanvito, Carlo Motta, 2014, Scientific Reports.

Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3-x Qx (M=Nb, Ta; Q=S, Se, Te).

S. Sanvito, F. Alharbi, N. Tabet, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

A simple descriptor for energetics at fcc-bcc metal interfaces

D. O’Regan, S. Sanvito, L. Zotti, 2018, 1802.02957.

Quantum Hall effect based on Weyl orbits in Cd3As2

Hai-Zhou Lu, Cheng Zhang, S. Sanvito, 2018, Nature.

Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5

L. Li, Xing Wu, Zhigang Chen, 2016, Nature Communications.

Polaronic distortion and vacancy-induced magnetism in MgO

S. Sanvito, C. D. Pemmaraju, A. Droghetti, 2009, 0911.3372.

Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2

S. Sanvito, Yanhui Zhang, A. Lunghi, 2019, Acta Materialia.

C 3 HARME PROJECT TITLE : Next generation ceramic composites for combustion harsh environments and space Deliverable 3 . 7 Specific set of recommendation for materials development in WP 2 based on micro-models / DFT

S. Sanvito, 2018 .

Ab initio surface properties of Ag-Sn alloys: implications for lead-free soldering.

S. Sanvito, G. Saleh, Chen Xu, 2018, Physical chemistry chemical physics : PCCP.

Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules

P. Delugas, A. Filippetti, V. Fiorentini, 2011, 1106.5993.

The rise of Nb-, Ta-, and Bi-based oxides/chalcogenides for photocatalytic applications

S. Sanvito, F. El-Mellouhi, A. Akande, 2021, International Journal of Hydrogen Energy.

Unusual stacking variations in liquid-phase exfoliated transition metal dichalcogenides.

P. Nellist, V. Nicolosi, S. Sanvito, 2014, ACS nano.

First-Principles Prediction of Spin-Polarized Multiple Dirac Rings in Manganese Fluoride.

J. Bell, A. Du, S. Sanvito, 2017, Physical review letters.

Electronic properties of bulk and thin film SrRuO 3 : Search for the metal-insulator transition

S. Sanvito, J. Rondinelli, N. Spaldin, 2008, 0806.1315.

Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations

S. Sanvito, Chen Xu, G. Saleh, 2019, Angewandte Chemie.

Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations.

S. Sanvito, G. Saleh, Chen Xu, 2019, Angewandte Chemie.

Spin Transfer Torque: A Multiscale Picture

Yunkun Xie, Avik W. Ghosh, Stefano Sanvito, 2016 .

Magnetism of CoO polymorphs: Density functional theory and Monte Carlo simulations

S. Sanvito, T. Archer, R. Hanafin, 2008 .

Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn) N

D. Sánchez-Portal, M. Wierzbowska, S. Sanvito, 2004, cond-mat/0406464.

Interface engineering of graphene nanosheet reinforced ZrB2 composites by tuning surface contacts

S. Sanvito, Yanhui Zhang, 2019, Physical Review Materials.

First‐principles investigation of the thermodynamic stability of MB2 materials surfaces (M = Ti/Zr/Hf)

S. Sanvito, Yanhui Zhang, 2018 .

Resonant magnetoresistance in organic spin valves (invited)

S. Sanvito, A. R. Rocha, A. Rocha, 2007 .

Controlling the Spin Texture of Topological Insulators by Rational Design of Organic Molecules.

M. Cinchetti, R. Cava, S. Sanvito, 2015, Nano letters.

Suppression of giant magnetoresistance by a superconducting contact

C. Lambert, S. Sanvito, J. Jefferson, 1999, cond-mat/9901347.

General Green’s-function formalism for transport calculations with spd Hamiltonians and giant magnetoresistance in Co- and Ni-based magnetic multilayers

A. Bratkovsky, C. Lambert, S. Sanvito, 1998, cond-mat/9808282.

Enabling Room-Temperature Triferroic Coupling in Dual Transition-Metal Dichalcogenide Monolayers Via Electronic Asymmetry.

S. Sanvito, Cheng Tang, Lei Zhang, 2023, Journal of the American Chemical Society.

Molecular conduction: do time-dependent simulations tell you more than the Landauer approach?

D. Bowler, T. N. Todorov, S. Sanvito, 2006, The Journal of chemical physics.

Spin transport in higher n-acene molecules

S. Sanvito, I. Rungger, T. Archer, 2011, 1101.2528.

The 2020 magnetism roadmap

Andrei Kirilyuk, Roland Kawakami, Julie Grollier, 2020, Journal of Physics D: Applied Physics.

The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes.

S. Sanvito, S. Hou, Yongfeng Wang, 2017, The Journal of chemical physics.

Multiple spin-phonon relaxation pathways in a Kramer single-ion magnet.

S. Sanvito, A. Lunghi, 2020, The Journal of chemical physics.

Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms.

Peng Wei, Enrico Benassi, Ziyong Shen, 2011, The Journal of chemical physics.

Spin transport properties of 3d transition metal(II) phthalocyanines in contact with single-walled carbon nanotube electrodes.

Enrico Benassi, Ziyong Shen, Shimin Hou, 2010, Physical chemistry chemical physics : PCCP.

Tuning the magneto-transport properties of nickel-cyclopentadienyl multidecker clusters by molecule-electrode coupling manipulation.

S. Sanvito, Ziyong Shen, S. Hou, 2010, ACS nano.

Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes.

Xingyu Zhao, Enrico Benassi, Ziyong Shen, 2010, The Journal of chemical physics.

The spin filter effect of iron-cyclopentadienyl multidecker clusters: the role of the electrode band structure and the coupling strength

S. Sanvito, Ziyong Shen, S. Hou, 2009, Nanotechnology.

Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions

C. Toher, S. Sanvito, 2007, 0712.1747.

Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport.

C. Toher, S. Sanvito, 2006, Physical review letters.

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules

Subhayan Roychoudhury, S. Sanvito, D. O'Regan, 2020, Scientific Reports.

Functionalized nanopore-embedded electrodes for rapid DNA sequencing

R. Ahuja, S. Karna, S. Sanvito, 2007, 0708.4011.

Evolution of Weyl orbit and quantum Hall effect in Dirac semimetal Cd3As2

Ju-Hyun Park, Z. Sheng, Cheng Zhang, 2016, Nature Communications.

The high-throughput highway to computational materials design.

Marco Buongiorno Nardelli, Stefano Curtarolo, Ohad Levy, 2013, Nature materials.

Ultrahigh conductivity in Weyl semimetal NbAs nanobelts

Yi Shi, Cheng Zhang, S. Sanvito, 2019, Nature Materials.

Cr doping induced negative transverse magnetoresistance in C d 3 A s 2 thin films

P. Zhou, Cheng Zhang, S. Sanvito, 2018 .

Topological tuning in three-dimensional dirac semimetals.

S. Sanvito, S. Picozzi, D. Di Sante, 2014, Physical review letters.

Edge superconductivity in multilayer WTe2 Josephson junction

S. Sanvito, F. Xiu, Youguo Shi, 2020, National science review.

Observation of Edge States in Multilayer WTe2

S. Sanvito, F. Xiu, Youguo Shi, 2019, 1909.02433.

Inducing Strong Superconductivity in WTe2 by a Proximity Effect.

K. T. Law, P. Zhou, Cheng Zhang, 2018, ACS nano.

Replacement and Original Magnet Engineering Options (ROMEOs): A European Seventh Framework Project to Develop Advanced Permanent Magnets Without, or with Reduced Use of, Critical Raw Materials

Spomenka Kobe, Stefano Sanvito, Dominique Givord, 2015 .

Magnetic and electronic properties of D022-Mn3Ge (001) films

M. Venkatesan, J. Coey, S. Sanvito, 2012 .

Ground state of half-metallic zinc-blende MnAs

S. Sanvito, N. A. Hill, 2000 .

Surfing Multiple Conformation-Property Landscapes via Machine Learning: Designing Single-Ion Magnetic Anisotropy

Stefano Sanvito, Alessandro Lunghi, S. Sanvito, 2020, The Journal of Physical Chemistry C.

Electric field modulation of magnetism in ferrimagnetic Heusler heterostructures

S. Sanvito, N. Kioussis, Sohee Kwon, 2020 .

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

Amaury de Melo Souza, S. Sanvito, A. R. Rocha, 2014, Nanoscale.

Quantum Transport in Inhomogeneous Multi-Wall Nanotubes

C. Lambert, D. Tománek, S. Sanvito, 2002 .

The difference of the transport properties of graphene with corrugation structure and with flat structure

S. Sanvito, A. R. Rocha, G. Li, 2008 .

Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

M. Cinchetti, S. Sanvito, I. Rungger, 2016, Nature Communications.

Computational modeling of a carbon nanotube-based DNA nanosensor

M. Bahrami, S. Sanvito, H. Rafii-Tabar, 2010, Nanotechnology.

Multiscale modeling of current-induced switching in magnetic tunnel junctions using ab initio spin-transfer torques

M. O. A. Ellis, S. Sanvito, M. Stamenova, 2017, 1710.00574.

Current-driven magnetic rearrangements in spin-polarized point contacts

S. Sanvito, M. Stamenova, T. Todorov, 2005, cond-mat/0505134.

Shaping and Storing Magnetic Data Using Pulsed Plasmonic Nanoheating and Spin-Transfer Torque

F. Bello, J. Donegan, O. Hess, 2019, ACS Photonics.

Data-driven enhancement of cubic phase stability in mixed-cation perovskites

Raghvendra Mall, Halima Bensmail, Fedwa El-Mellouhi, 2021, Mach. Learn. Sci. Technol..

First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization.

A. Du, S. Sanvito, Chunmei Zhang, 2019, Nano letters.

Spin transfer torque in Mn3Ga -based ferrimagnetic tunnel junctions from first principles

S. Sanvito, N. Kioussis, P. Stamenov, 2020, Physical Review B.

Search for alternative magnetic tunnel junctions based on all-Heusler stacks

S. Sanvito, I. Rungger, T. Archer, 2018, Physical Review B.

Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids

D. Sánchez-Portal, S. Sanvito, C. D. Pemmaraju, 2007 .

Predicting the Curie temperature of ferromagnets using machine learning

Stefano Sanvito, S. Sanvito, J. Nelson, 2019, Physical Review Materials.

The image charge effect and vibron-assisted processes in Coulomb blockade transport: a first principles approach.

A. M. Souza, S. Sanvito, I. Rungger, 2015, Nanoscale.

Influence of the local As antisite distribution on ferromagnetism in (Ga, Mn)As

S. Sanvito, N. A. Hill, 2001 .

First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride.

Aijun Du, Stefano Sanvito, Sean C. Smith, 2012, Physical review letters.

Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons

Xiaohong Zheng, S. Sanvito, I. Rungger, 2009 .

Prediction of room-temperature ferromagnetism and large perpendicular magnetic anisotropy in a planar hypercoordinate FeB3 monolayer.

A. Du, S. Sanvito, K. Ostrikov, 2020, Nanoscale horizons.

Electronic transport across S 9 sulfur clusters

S. Sanvito, Xiang-rong Chen, Jing-Xin Yu, 2010 .

Perturbative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates

S. Sanvito, N. Baadji, A. Hurley, 2011, 1104.2764.

Computational investigation of label free detection of biomolecules based on armchair graphene nanoribbon

S. Sanvito, S. M. Elahi, R. Kalantarinejad, 2018 .

Nucleobase adsorbed at graphene devices: Enhance bio-sensorics

Haiping Fang, G. Cuniberti, S. Sanvito, 2012 .

Designing nanoscale organic interconnects via sp2/sp

S. Sanvito, P. Srivastava, K. K. Jha, 2023, Materials Science and Engineering: B.

Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study

S. Sanvito, A. Bilić, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Electric field effects on armchair MoS2 nanoribbons.

S. Sanvito, K. Dolui, C. D. Pemmaraju, 2012, ACS nano.

From zigzag to armchair: the energetic stability, electronic and magnetic properties of chiral graphene nanoribbons with hydrogen-terminated edges

P. Wei, S. Sanvito, S. Hou, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Tailoring the Polarity of Charge Carriers in Graphene–Porphine–Graphene Molecular Junctions through Linkage Motifs

S. Sanvito, S. Hou, Yongfeng Wang, 2017 .

Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory

S. Sanvito, A. Akande, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Ferroelectric control of electron half-metallicity in A -type antiferromagnets and its application to nonvolatile memory devices

Xiaohong Zheng, S. Sanvito, Z. Zeng, 2020, Physical Review B.

Mixed low-dimensional nanomaterial: 2D ultranarrow MoS2 inorganic nanoribbons encapsulated in quasi-1D carbon nanotubes.

Z. Gu, E. Wang, S. Iijima, 2010, Journal of the American Chemical Society.

Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons

S. Sanvito, Jing Zhou, R. Qin, 2009 .

Time-dependent electron transport through a strongly correlated quantum dot: multiple-probe open-boundary conditions approach

S. Sanvito, A. Pertsova, M. Stamenova, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Electric field response of strongly correlated one-dimensional metals: A Bethe ansatz density functional theory study

S. Sanvito, A. Akande, 2010, 1010.2860.

Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions.

S. Sanvito, S. Hou, Meilin Bai, 2013, The Journal of chemical physics.

Controlled sequential dehydrogenation of single molecules by scanning tunneling microscopy

R. Wiesendanger, S. Sanvito, N. Baadji, 2010 .

Spin-phonon coupling parameters from maximally localized Wannier functions and first-principles electronic structure: Single-crystal durene

Subhayan Roychoudhury, S. Sanvito, 2018, Physical Review B.

Magnetic interaction of Co ions near the () ZnO surface

S. Sanvito, C. D. Pemmaraju, T. Archer, 2010, 1003.2576.

Ge‐Based Spin‐Photodiodes for Room‐Temperature Integrated Detection of Photon Helicity

S. Sanvito, R. Bertacco, D. Petti, 2012, Advanced materials.

Interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions

M. Alouani, S. Sanvito, O. Bengone, 2009 .

Femtosecond Spin Current Pulses Generated by the Nonthermal Spin-Dependent Seebeck Effect and Interacting with Ferromagnets in Spin Valves.

V. Roddatis, S. Sanvito, I. Rungger, 2016, Physical review letters.

Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters

S. Sanvito, J. Simoni, M. Stamenova, 2015, 1511.00864.

Switching a single spin on metal surfaces by a STM Tip: Ab Initio studies.

S. Sanvito, W. Hergert, I. Rungger, 2009, Physical review letters.

Resistive switching mechanism of GeTe-Sb2Te3 interfacial phase change memory and topological properties of embedded two-dimensional states.

J. Tominaga, S. Sanvito, Y. Asai, 2017, Nanoscale.

Ab-initio methods for spin-transport at the nanoscale level

S. Sanvito, 2005, cond-mat/0503445.

Spin Inelastic Electron Spectroscopy for Single Magnetic Atoms

S. Sanvito, N. Baadji, A. Hurley, 2013 .

Injecting and controlling spins in organic materials

S. Sanvito, 2007 .

Conductance oscillations in zigzag platinum chains.

J. Ferrer, C. Lambert, V. García-Suárez, 2005, Physical review letters.

Electric-controlled half-metallicity in magnetic van der Waals heterobilayer

A. Du, S. Sanvito, Cheng Tang, 2020 .

Electron doping and magnetic moment formation in N- and C-doped MgO

S. Sanvito, A. Droghetti, 2009, 0902.4471.

Electronic Transport at the Nanoscale

S. Sanvito, A. R. Rocha, 2010 .

Magnetic semiconductors and half-metals

J. M. D. Coey, Stefano Sanvito, J. Coey, 2004 .

Current-induced changes of migration energy barriers in graphene and carbon nanotubes.

S. Sanvito, I. Rungger, J. T. Obodo, 2016, Nanoscale.

Inelastic transport in molecular spin valves: Calculations using the tight-binding Su-Schrieffer-Heeger model

S. Sanvito, N. Jean, 2006 .

Origin of the transition voltage in gold–vacuum–gold atomic junctions

S. Sanvito, S. Hou, Meilin Bai, 2013, Nanotechnology.

Quantum transport of Au-S-S-Au nanoscale junctions

S. Sanvito, Yan Cheng, Xiang-rong Chen, 2012 .

Bias-dependent oscillatory electron transport of monatomic sulfur chains

S. Sanvito, Yan Cheng, Xiang-rong Chen, 2012 .

Atomistic simulations of highly conductive molecular transport junctions under realistic conditions.

Amaury de Melo Souza, C. Iacovella, P. Cummings, 2013, Nanoscale.

First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction

X. Shen, S. Sanvito, Jing Ning, 2007 .

Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping

Xiaohong Zheng, S. Sanvito, Z. Zeng, 2020 .

Magnetic properties of ZrO2-diluted magnetic semiconductors

S. Sanvito, C. D. Pemmaraju, T. Archer, 2007 .

Spin injection and magnetoresistance in MoS2-based tunnel junctions using Fe3Si Heusler alloy electrodes

S. Sanvito, T. Archer, J. Prasongkit, 2018, Scientific Reports.

Raman characterization of platinum diselenide thin films

Jannik C. Meyer, J. Donegan, G. Duesberg, 2015, 1512.09317.

Vertical Single-Crystalline Organic Nanowires on Graphene: Solution-Phase Epitaxy and Optical Microcavities.

J. Donegan, G. Duesberg, S. Sanvito, 2016, Nano letters (Print).

Improving stability of organometallic-halide perovskite solar cells using exfoliation two-dimensional molybdenum chalcogenides

V. Nicolosi, S. Sanvito, Adnan Ali, 2020, npj 2D Materials and Applications.

Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition

Stefano Sanvito, Ivan Rungger, S. Sanvito, 2008 .

Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

A. Fazzio, S. Sanvito, B. Focassio, 2023, 2301.13550.

Predicting Single-Layer Technetium Dichalcogenides (TcX₂, X = S, Se) with Promising Applications in Photovoltaics and Photocatalysis.

John Bell, Aijun Du, Stefano Sanvito, 2016, ACS applied materials & interfaces.

Purely one-dimensional ferroelectricity and antiferroelectricity from van der Waals niobium oxide trihalides

A. Du, S. Sanvito, Cheng Tang, 2021, npj Computational Materials.

Quantitative Interpretation of the Low-Bias Conductance of Au-Mesitylene-Au Molecular Junctions Formed from Mesitylene Monolayers.

S. Sanvito, S. Hou, Yongfeng Wang, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Hydrogen-Intercalated 2D Magnetic Bilayer: Controlled Magnetic Phase Transition and Half-Metallicity via Ferroelectric Switching.

S. Sanvito, Cheng Tang, Lei Zhang, 2021, ACS applied materials & interfaces.

Interfacing 2D VS2 with Janus MoSSe: Antiferromagnetic electric polarization and charge transfer driven Half-metallicity

A. Du, S. Sanvito, Dimuthu Wijethunge, 2021, Applied Surface Science.

Interfacing 2D VS 2 with Janus MoSSe: Electric Polarization Driven Half-metallicity and magnetic order crossover

S. Sanvito, Dimuthu Wijethunge, Cheng Tang, 2022 .

Searching for Photoactive Polymorphs of CsNbQ3 (Q = O, S, Se, Te) with Enhanced Optical Properties and Intrinsic Thermodynamic Stabilities

S. Sanvito, F. Alharbi, N. Tabet, 2018 .

Photovoltage from ferroelectric domain walls in BiFeO3

S. Sanvito, S. Körbel, 2019, Physical Review B.

Single-atom based coherent quantum interference device structure.

J. Boland, S. Sanvito, B. Naydenov, 2015, Nano letters.

Machine Learning Accelerated Recovery of the Cubic Structure in Mixed-Cation Perovskite Thin Films

Raghvendra Mall, H. Bensmail, S. Sanvito, 2020 .

Spin-Polarized Transport in F/S Nanojunctions

C. Lambert, S. Sanvito, F. Taddei, 2001 .

Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes.

Peng Wei, Enrico Benassi, Ziyong Shen, 2012, The Journal of chemical physics.

Organic spintronics: Filtering spins with molecules

S. Sanvito, 2011 .

Hybrid graphene and graphitic carbon nitride nanocomposite: gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response.

Rose Amal, Aijun Du, Stefano Sanvito, 2012, Journal of the American Chemical Society.

Cu-metalated carbyne acting as a promising molecular wire.

S. Sanvito, Ziyong Shen, S. Hou, 2016, The Journal of chemical physics.

Self‐Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus

J. Coleman, Q. Ramasse, L. Jones, 2019, Advanced Functional Materials.

Self-assembly of Metallic Copper Heterostructures Templated by Structural Anisotropy in Black Phosphorus Nanosheets

Tendeloo, McCarthy, J. Coleman, 2019 .

Dynamical exchange interaction from time-dependent spin density functional theory

S. Sanvito, M. Stamenova, 2013, 1306.4187.

Charge Transport Properties of Durene Crystals from First-Principles.

Stefano Sanvito, Carlo Motta, S. Sanvito, 2014, Journal of chemical theory and computation.

Site-specific order and magnetism in tetragonal Mn3Ga thin films

Plamen Stamenov, Stefano Sanvito, Huseyin Kurt, 2013 .

Machine-learning approach for quantified resolvability enhancement of low-dose STEM data

L. Jones, S. Sanvito, Laura Gambini, 2023, Mach. Learn. Sci. Technol..

High-Performance Spin Filters Based on 1,2,4,5-Tetrahydroxybenzene Molecules Attached to Bulk Nickel Electrodes

S. Sanvito, S. Hou, Yongfeng Wang, 2021, The Journal of Physical Chemistry C.

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.

D Alfè, S. Sanvito, D. Alfé, 2012, The Journal of chemical physics.

Machine-Learning Surrogate Model for Accelerating the Search of Stable Ternary Alloys

S. Sanvito, Hugo Rossignol, M. Cobelli, 2023, 2303.16597.

AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis

Cormac Toher, Corey Oses, Stefano Curtarolo, 2018, J. Chem. Inf. Model..

Tunneling magnetoresistance in Si nanowires

S. Sanvito, I. Rungger, E. Montes, 2016 .

Enhancing the electronic dimensionality of hybrid organic–inorganic frameworks by hydrogen bonded molecular cations

El Tayeb Bentria, S. Kais, S. Sanvito, 2019, Materials Horizons.

Influence of Quantum Confinement on the Electronic and Magnetic Properties of (Ga,Mn)As Diluted Magnetic Semiconductor

D. Sarma, S. Sanvito, S. Sapra, 2001, cond-mat/0111475.

Impurity-Ion pair induced high-temperature ferromagnetism in Co-doped ZnO

S. Sanvito, C. D. Pemmaraju, T. Archer, 2008, 0801.4945.

Contact induced magnetism in carbon nanotubes

M. Ferreira, J. Coey, S. Sanvito, 2004 .

Structural and tunneling properties of Si nanowires

Konstantinos Gkionis, S. Sanvito, I. Rungger, 2013 .

Importance of structural deformation features in the prediction of hybrid perovskite bandgaps

Raghvendra Mall, Halima Bensmail, Fedwa El-Mellouhi, 2020 .

Predicting d 0 magnetism: Self-interaction correction scheme

S. Sanvito, C. D. Pemmaraju, A. Droghetti, 2008 .

Revisiting the inelastic electron tunneling spectroscopy of single hydrogen atom adsorbed on the Cu(100) surface.

S. Sanvito, S. Hou, Hao Wang, 2015, The Journal of chemical physics.

Exploring the limits of the self consistent Born approximation for inelastic electronic transport

S. Sanvito, William Lee, 2008, 0804.3389.

Effects of the molecule-electrode interface on the low-bias conductance of Cu-H2-Cu single-molecule junctions.

S. Sanvito, Ziyong Shen, S. Hou, 2016, The Journal of chemical physics.

Efficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy

S. Sanvito, A. R. Rocha, Hisao Nakamura, 2008 .

The search for a spin crossover transition in small sized π-conjugated molecules: a Monte Carlo study

S. Sanvito, M. S. Ferreira, S. Bhattacharya, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Polarizability of molecular chains: A self-interaction correction approach

Kieron Burke, Stefano Sanvito, Chaitanya Das Pemmaraju, 2008 .

Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions.

C. Iacovella, P. Cummings, S. Sanvito, 2013, The journal of physical chemistry letters.

Effect of a ferromagnetic STM cobalt tip on a single Co-phthalocyanine molecule adsorbed on a ferromagnetic substrate

M. Alouani, S. Sanvito, I. Rungger, 2021 .

Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes.

S. Sanvito, S. Hou, Hao Wang, 2014, The Journal of chemical physics.

Electronic and magnetic properties of the interface between metal-quinoline molecules and cobalt

M. Cinchetti, S. Sanvito, W. Gillin, 2014 .

Data-driven time propagation of quantum systems with neural networks

S. Sanvito, J. Nelson, L. Coopmans, 2022, Physical Review B.

On-site approximation for spin–orbit coupling in linear combination of atomic orbitals density functional methods

Stefano Sanvito, J. Ferrer, S. Sanvito, 2006, cond-mat/0601093.

Molecular Kondo chain.

R. Wiesendanger, S. Sanvito, N. Baadji, 2012, Nano letters.

A rule-free workflow for the automated generation of databases from scientific literature

S. Sanvito, V. Taufour, M. Cobelli, 2023, 2301.11689.

A spin of their own.

Greg Szulczewski, Stefano Sanvito, Michael Coey, 2009, Nature materials.

Spintronics: News from the organic arena.

S. Sanvito, V. Dediu, 2012, Nature nanotechnology.

Investigation of the conducting properties of a photoswitching dithienylethene molecule.

B. Johansson, S. Sanvito, A. Delin, 2010, ACS nano.

Ab initio calculations of structural evolution and conductance of benzene-1,4-dithiol on gold leads.

A. Fazzio, S. Sanvito, A. R. Rocha, 2011, ACS nano.

Conductance oscillations in transition metal superlattices

A. Bratkovsky, C. Lambert, S. Sanvito, 1998 .

Anomalous magnetoresistance of magnetic multilayers

C. Lambert, S. Sanvito, J. Jefferson, 2000 .

Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions.

S. Sanvito, S. Hou, Yongfeng Wang, 2018, The Journal of chemical physics.

First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide

A. Du, S. Sanvito, Cheng Tang, 2021, Journal of Materials Chemistry C.

Real-Time Control of the Resonance Frequency of a Piezoelectric Micromachined Ultrasonic Transducer for Airborne Applications

S. Sanvito, F. Quaglia, Marco Passoni, 2021, 2021 IEEE International Ultrasonics Symposium (IUS).

Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands

S. Sanvito, A. R. Rocha, I. Rungger, 2010, 1007.0035.

Ab initio study of electron transport in dry poly ( G )-poly ( C ) ADNA strands

S. Sanvito, A. R. Rocha, I. Rungger, 2010 .

Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials

D. O’Regan, S. Sanvito, Glenn Moynihan, 2018, 1801.08233.

High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers

R. Dong, S. Sanvito, S. Bourdais, 2021, npj 2D Materials and Applications.

Electronic Properties and Chemical Reactivity of TiS2 Nanoflakes

Q. Ramasse, H. Pettersson, V. Nicolosi, 2015 .

First Principles Study of Electron Tunneling through Ice

S. Sanvito, I. Rungger, C. Cucinotta, 2012 .

On-site approximation for spin–orbit coupling in linear combination of atomic orbitals density functional methods

J. Ferrer, S. Sanvito, L. Fernández-Seivane, 2006, cond-mat/0601093.

O ct 2 00 7 On-site approximation for spin-orbit coupling in LCAO density functional methods

J. Ferrer, S. Sanvito, L. Fernández-Seivane, 2007 .

1 2 Ju n 20 06 On-site approximation for spin-orbit coupling in LCAO density functional methods

J. Ferrer, S. Sanvito, L. Fernández-Seivane, 2006 .

Investigation of n-type donor defects in Co-doped ZnO

S. Sanvito, C. D. Pemmaraju, T. Archer, 2007 .

Interlayer dielectric function of a type-II van der Waals semiconductor: The HfS2/PtS2 heterobilayer

S. Sanvito, C. Motta, F. El-Mellouhi, 2019, Physical Review Materials.

Effects of spin–orbit coupling on the conductance of molecules contacted with gold electrodes

S. Sanvito, Ziyong Shen, S. Hou, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Organic electronics: spintronics goes plastic.

Stefano Sanvito, S. Sanvito, 2007, Nature materials.

Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields

S. Sanvito, M. Domina, M. Cobelli, 2022, Physical Review B.

Effects of molecular dipole orientation on the exciton binding energy of CH 3 NH 3 PbI 3

S. Sanvito, P. Mandal, C. Motta, 2016 .

I–V asymmetry and magnetoresistance in nickel nanoconstrictions

J. Gregg, S. Dijken, J. Coey, 2004 .

Time-Dependent Density Functional Theory for Spin Dynamics

E. Gross, Sangeeta Sharma, S. Sanvito, 2020, Handbook of Materials Modeling.

An in situ and ex situ TEM study into the oxidation of titanium (IV) sulphide

S. Haigh, V. Nicolosi, S. Sanvito, 2017, npj 2D Materials and Applications.

Anomalous I–V curve for mono-atomic carbon chains

Haiping Fang, S. Sanvito, B. Song, 2010 .

Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions

Konstantinos Gkionis, S. Sanvito, C. Cucinotta, 2014 .

Protocol for classical molecular dynamics simulations of nano-junctions in solution

Konstantinos Gkionis, S. Sanvito, I. Rungger, 2012 .

Prediction of the two-dimensional Janus ferrovalley material LaBrI

Xiaohong Zheng, S. Sanvito, Z. Zeng, 2021, Physical Review B.

Computational Design of Magnetic Molecules and their Environment: From Quantum Chemistry to Machine Learning and Multi-Scale Simulations.

S. Sanvito, A. Lunghi, 2023 .

Learn and Match Molecular Cations for Perovskites.

Raghvendra Mall, H. Bensmail, S. Sanvito, 2019, The journal of physical chemistry. A.

Exchange parameters from approximate self-interaction correction scheme.

S. Sanvito, A. Akande, 2007, The Journal of chemical physics.

A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes’ reactivity

Stefano Sanvito, Alessandro Lunghi, S. Sanvito, 2019, Science Advances.

Electronic spin-spin decoherence contribution in molecular qubits by quantum unitary spin dynamics

S. Sanvito, A. Lunghi, 2019, Journal of Magnetism and Magnetic Materials.

Proposal for a Dual Spin Filter Based on [VO(C3S4O)2]2–

S. Sanvito, E. Navarro-Moratalla, A. Gaita-Ariño, 2018 .

Proposal for a dual spin filter based on [VO(C$_3$S$_4$O)$_2$]$^{2-}$

S. Sanvito, E. Navarro-Moratalla, A. Gaita-Ariño, 2017, 1712.06331.

Ab initio dynamical exchange interactions in frustrated anti-ferromagnets

S. Sanvito, J. Simoni, M. Stamenova, 2017, 1702.00375.

Electron transport across electrically switchable magnetic molecules

S. Shukla, S. Sanvito, 2009, 0905.1607.

Exceptionally strong magnetism in the 4d perovskites RTcO(3) (R = Ca, Sr, Ba)

A. Filippetti, C. Franchini, S. Sanvito, 2011, 1103.4761.

First-principles spin-transfer torque in CuMnAs | GaP | CuMnAs junctions

S. Sanvito, I. Rungger, M. Stamenova, 2016, 1611.07445.

Materials informatics

Surya R. Kalidindi, Wen-Cong Lu, Seeram Ramakrishna, 2018, Journal of Intelligent Manufacturing.

Novel one-dimensional organometallic half metals: vanadium-cyclopentadienyl, vanadium-cyclopentadienyl-benzene, and vanadium-anthracene wires.

S. Sanvito, Jing Zhou, R. Qin, 2008, Nano letters (Print).

Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors

Luis A. Agapito, A. Rinzler, A. Kemper, 2009 .

Influence of the dipolar interactions on the relative stability in spin crossover systems

Stefano Sanvito, Salvador Cardona-Serra, S. Sanvito, 2017, J. Comput. Chem..

Theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces

S. Sanvito, A. Droghetti, S. Bhandary, 2023, PHYSICAL REVIEW MATERIALS.

Spin scattering and spin-polarized hybrid interface states at a metal-organic interface

M. Cinchetti, S. Sanvito, N. Baadji, 2011 .

Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au

S. Sanvito, C. Schuster, M. Fadlallah, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

An efficient nonequilibrium Green's function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes.

S. Sanvito, S. Hou, Zengquan Xue, 2007, The Journal of chemical physics.

The AFLOW Fleet for Materials Discovery

Robert M. Hanson, Marco Buongiorno Nardelli, Cormac Toher, 2017, Handbook of Materials Modeling.

Invited paper First principles study of intrinsic defects in (Ga,Mn)As

S. Sanvito, N. A. Hill, 2002 .

Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations

A. Fazzio, S. Sanvito, B. Focassio, 2023, npj Computational Materials.

First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups.

S. Sanvito, S. Hou, Hao Wang, 2015, The Journal of chemical physics.

First principle investigation of transport properties of Lindqvist derivatives based molecular junction.

S. Sanvito, Z. Su, Likai Yan, 2012, Journal of molecular graphics & modelling.

Machine Learning and High-Throughput Approaches to Magnetism

Corey Oses, Stefano Curtarolo, Jenny Nelson, 2020, Handbook of Materials Modeling.

Spin-dependent electronic structure of the Co/Al(OP)3 interface

M. Cinchetti, A. Magrí, S. Sanvito, 2013 .

Materials informatics

Daren Zong Loong Tan, S. Kalidindi, S. Sanvito, 2018, Journal of Intelligent Manufacturing.

Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms

S. Sanvito, S. Hou, Yang Li, 2013 .

The magnetism of carbon

S. Sanvito, M. Coey, 2004 .

Giant magnetoresistance of nickel-contacted carbon nanotubes

J. Ferrer, C. Lambert, S. Bailey, 2007 .

Low-bias conductance of single benzene molecules contacted by direct Au–C and Pt–C bonds

S. Sanvito, S. Hou, Lili Sun, 2010, Nanotechnology.

Crossover between the ballistic and diffusive regime of the spin-conductance and giant magnetoresistance in magnetic multilayered nanostructures

C. Lambert, S. Sanvito, J. Jefferson, 1999, cond-mat/9903381.

Breakdown of the resistor model of CPP-GMR in magnetic multilayered nanostructures

C. Lambert, S. Sanvito, J. Jefferson, 1999, cond-mat/9903190.

3D-imaging of Printed Nanostructured Networks using High-resolution FIB-SEM Nanotomography

J. Coleman, L. Jones, S. Sanvito, 2023, 2301.11046.

Mechanism of H2O-Induced Conductance Changes in AuCl4-Functionalized CNTs

S. Sanvito, I. Rungger, A. Murat, 2015 .

Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes

S. Sanvito, I. Rungger, A. Murat, 2014 .

First-principles study of a Mn-doped In2Se3 monolayer: Coexistence of ferromagnetism and ferroelectricity with robust half-metallicity and enhanced polarization

A. Du, S. Sanvito, Cheng Tang, 2020 .

Fe- and Co-based magnetic tunnel junctions with AlN and ZnO spacers

Geunsik Lee, S. Sanvito, Gokaran Shukla, 2022, Physical Review B.

Current-induced energy barrier suppression for electromigration from first principles

S. Sanvito, I. Rungger, S. Hou, 2011, 1107.0633.

Exploring the cation dynamics in lead-bromide hybrid perovskites

Fedwa El-Mellouhi, Stefano Sanvito, Carlo Motta, 2016 .

Surface science: Seeing the spin through

Stefano Sanvito, S. Sanvito, 2010, Nature.

First-principles study of high-conductance DNA sequencing with carbon nanotube electrodes

S. Sanvito, I. Rungger, C. D. Pemmaraju, 2011, 1109.1531.

First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups.

S. Sanvito, S. Hou, Hao Wang, 2015, The Journal of chemical physics.

Half-Metallic Sandwich Molecular Wires with Negative Differential Resistance and Sign-Reversible High Spin-Filter Efficiency

S. Sanvito, Jing Zhou, Zhengxiang Gao, 2010 .

Electrostatic spin crossover effect in polar magnetic molecules.

S. Sanvito, G. Maruccio, F. Della Sala, 2009, Nature materials.

First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization.

A. Du, S. Sanvito, Chunmei Zhang, 2019, Nano letters.

Spin-Polarized Tunneling through Chemical Vapor Deposited Multilayer Molybdenum Disulfide.

M. Kamalakar, André Dankert, S. Sanvito, 2017, ACS nano.

Metastable High Entropy Alloys of TiZrHfTa with Glass-Like Characteristics at Low Temperatures

Yunkai Zhou, S. Sanvito, Li-Min Wang, 2023, SSRN Electronic Journal.

ZnSe and ZnTe as tunnel barriers for Fe-based spin valves.

S. Sanvito, A. Manchon, Gokaran Shukla, 2023, Physical chemistry chemical physics : PCCP.

Quantum Hall effect based on Weyl orbits in Cd3As2

Hai-Zhou Lu, Cheng Zhang, S. Sanvito, 2018, Nature.

Using weakly supervised deep learning to classify and segment single-molecule break-junction conductance traces.

S. Sanvito, S. Hou, Yongfeng Wang, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

Vertical Single-Crystalline Organic Nanowires on Graphene: Solution-Phase Epitaxy and Optical Microcavities.

J. Donegan, G. Duesberg, S. Sanvito, 2016, Nano letters.

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

S. Sanvito, I. Rungger, R. B. Pontes, 2014, Nanoscale.

Photovoltage from ferroelectric domain walls in BiFeO3

S. Sanvito, S. Körbel, 2019, Physical Review B.

Electron trapping by neutral pristine ferroelectric domain walls in BiFeO3

S. Sanvito, J. Hlinka, S. Korbel, 2018, Physical Review B.

Role of longitudinal fluctuations in L10 FePt

S. Sanvito, M. Galante, Matthew O. A. Ellis, 2019, 2001.03074.

The high-throughput highway to computational materials design.

M. Nardelli, S. Curtarolo, G. Hart, 2013, Nature materials.

Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers

S. Sanvito, Jing Zhou, R. Qin, 2010 .

Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide.

A. Du, S. Sanvito, Guoping Gao, 2016, ACS applied materials & interfaces.

Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes.

S. Sanvito, S. Hou, Meilin Bai, 2014, The Journal of chemical physics.

Tailoring magnetoresistance at the atomic level: An ab initio study

S. Sanvito, I. Rungger, K. Tao, 2012 .

HfO2 and SiO2 as barriers in magnetic tunneling junctions

S. Sanvito, T. Archer, Gokaran Shukla, 2017 .

Ab initio transport theory for digital ferromagnetic heterostructures.

S. Sanvito, N. A. Hill, 2001, Physical review letters.

Single-channel conductance of H-2 molecules attached to platinum or palladium electrodes

J. Ferrer, C. Lambert, V. García-Suárez, 2004, cond-mat/0412726.

Organic electronics: memoirs of a spin.

S. Sanvito, 2007, Nature nanotechnology.

(Ga,Mn)As/AlAs digital ferromagnetic heterostructures

S. Sanvito, 2004 .

Electron–Phonon Coupling and Polaron Mobility in Hybrid Perovskites from First Principles

S. Sanvito, C. Motta, 2018 .

First principles study of intrinsic defects in (Ga,Mn)As

S. Sanvito, N. A. Hill, 2002 .

Prediction of enhanced ferromagnetism in (Ga,Mn)As by intrinsic defect manipulation

S. Sanvito, N. A. Hill, 2002 .

Novel one-dimensional organometallic half metals: vanadium-cyclopentadienyl, vanadium-cyclopentadienyl-benzene, and vanadium-anthracene wires.

S. Sanvito, Jing Zhou, R. Qin, 2008, Nano letters.

Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams

S. Sanvito, Hugo Rossignol, M. Cobelli, 2023, J. Chem. Inf. Model..