Academic

Roberto Car

Chemistry · 0000-0001-5243-2647

Citations received by year

Google Scholar profile

Series: Citations received.0200040006000800010000120001989 Citations received 4471990 Citations received 5741991 Citations received 6961992 Citations received 7051993 Citations received 8371994 Citations received 9331995 Citations received 9951996 Citations received 11311997 Citations received 10871998 Citations received 11831999 Citations received 11832000 Citations received 13252001 Citations received 13412002 Citations received 14032003 Citations received 13712004 Citations received 15192005 Citations received 16002006 Citations received 16132007 Citations received 18352008 Citations received 17702009 Citations received 21692010 Citations received 25822011 Citations received 31892012 Citations received 36692013 Citations received 40262014 Citations received 43812015 Citations received 45682016 Citations received 49572017 Citations received 51722018 Citations received 59502019 Citations received 62102020 Citations received 70682021 Citations received 82112022 Citations received 84342023 Citations received 90442024 Citations received 101622025 Citations received 111102026 Citations received 891419892000201020202026Citations receivedCalendar year
Series: Citations received.0200040006000800010000120001989 Citations received 4471990 Citations received 5741991 Citations received 6961992 Citations received 7051993 Citations received 8371994 Citations received 9331995 Citations received 9951996 Citations received 11311997 Citations received 10871998 Citations received 11831999 Citations received 11832000 Citations received 13252001 Citations received 13412002 Citations received 14032003 Citations received 13712004 Citations received 15192005 Citations received 16002006 Citations received 16132007 Citations received 18352008 Citations received 17702009 Citations received 21692010 Citations received 25822011 Citations received 31892012 Citations received 36692013 Citations received 40262014 Citations received 43812015 Citations received 45682016 Citations received 49572017 Citations received 51722018 Citations received 59502019 Citations received 62102020 Citations received 70682021 Citations received 82112022 Citations received 84342023 Citations received 90442024 Citations received 101622025 Citations received 111102026 Citations received 891419892000201020202026Citations receivedCalendar year

Citations received in each calendar year across this verified Scholar profile. Bars are annual counts; missing years are unknown. 2026 is an incomplete calendar year.

Publications

98 rows, 98 from the Scholar profile only

Scholar profile verified; its publication list is only partly imported (100 records fetched). Publication-based totals may be incomplete. The annual citation chart uses the profile’s separate citation history.

2023 DeePMD-kit v2: A software package for deep potential models The Journal of Chemical Physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar DeePMD-kit v2: A software package for deep potential models
year scholar 2023
venue scholar The Journal of Chemical Physics
kind scholar other
first author scholar Zeng

Citations

OpenAlex
none
Scholar
744

Match decisions

No decision recorded; a single record.

2022 A deep potential model with long-range electrostatic interactions The Journal of Chemical Physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar A deep potential model with long-range electrostatic interactions
year scholar 2022
venue scholar The Journal of Chemical Physics
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
308

Match decisions

No decision recorded; a single record.

2021 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy Computer Physics Communications article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar 86 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy
year scholar 2021
venue scholar Computer Physics Communications
kind scholar other
first author scholar Lu

Citations

OpenAlex
none
Scholar
295

Match decisions

No decision recorded; a single record.

2021 Phase diagram of a deep potential water model Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Phase diagram of a deep potential water model
year scholar 2021
venue scholar Physical review letters
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
518

Match decisions

No decision recorded; a single record.

2020 Deep neural network for the dielectric response of insulators Physical Review B article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Deep neural network for the dielectric response of insulators
year scholar 2020
venue scholar Physical Review B
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
185

Match decisions

No decision recorded; a single record.

2020 Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics Chemical Science article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics
year scholar 2020
venue scholar Chemical Science
kind scholar other
first author scholar Andrade

Citations

OpenAlex
none
Scholar
302

Match decisions

No decision recorded; a single record.

2020 Quantum ESPRESSO toward the exascale The Journal of chemical physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Quantum ESPRESSO toward the exascale
year scholar 2020
venue scholar The Journal of chemical physics
kind scholar other
first author scholar Giannozzi

Citations

OpenAlex
none
Scholar
2543

Match decisions

No decision recorded; a single record.

2020 Raman spectrum and polarizability of liquid water from deep neural networks Physical Chemistry Chemical Physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Raman spectrum and polarizability of liquid water from deep neural networks
year scholar 2020
venue scholar Physical Chemistry Chemical Physics
kind scholar other
first author scholar Sommers

Citations

OpenAlex
none
Scholar
198

Match decisions

No decision recorded; a single record.

2020 Signatures of a liquid–liquid transition in an ab initio deep neural network model for water Proceedings of the National Academy of Sciences article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Signatures of a liquid–liquid transition in an ab initio deep neural network model for water
year scholar 2020
venue scholar Proceedings of the National Academy of Sciences
kind scholar other
first author scholar Gartner

Citations

OpenAlex
none
Scholar
210

Match decisions

No decision recorded; a single record.

2019 Active learning of uniformly accurate interatomic potentials for materials simulation Physical Review Materials article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Active learning of uniformly accurate interatomic potentials for materials simulation
year scholar 2019
venue scholar Physical Review Materials
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
797

Match decisions

No decision recorded; a single record.

2019 Reliable and Practical Computational Description of Molecular Crystal Polymorphs Science Advances article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholarCrossRef
title cv Reliable and Practical Computational Description of Molecular Crystal Polymorphs
year cv 2019
venue crossref Science Advances
kind cv article
DOI crossref 10.1126/sciadv.aau3338
first author cv Hoja

Citations

OpenAlex
none
Scholar
277
DOI
10.1126/sciadv.aau3338

Match decisions

No decision recorded; a single record.

2018 DeePCG: Constructing coarse-grained models via deep neural networks The Journal of Chemical Physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar DeePCG: Constructing coarse-grained models via deep neural networks
year scholar 2018
venue scholar The Journal of Chemical Physics
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
257

Match decisions

No decision recorded; a single record.

2018 Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics
year scholar 2018
venue scholar Physical review letters
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
3094

Match decisions

No decision recorded; a single record.

2018 End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems Advances in neural information processing systems article CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems
year scholar 2018
venue scholar Advances in neural information processing systems
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
864

Match decisions

No decision recorded; a single record.

2018 From colossal to zero: controlling the anomalous Hall effect in magnetic Heusler compounds via Berry curvature design Physical Review X article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar From colossal to zero: controlling the anomalous Hall effect in magnetic Heusler compounds via Berry curvature design
year scholar 2018
venue scholar Physical Review X
kind scholar other
first author scholar Manna

Citations

OpenAlex
none
Scholar
233

Match decisions

No decision recorded; a single record.

2018 Hydroxide Diffuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer Nature Chemistry article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholarCrossRef
title cv Hydroxide Diffuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton TransferHydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
year cv 20182018
venue crossref Nature ChemistryNature Chemistry
kind cv articlearticle
DOI crossref 10.1038/s41557-018-0010-210.1038/s41557-018-0010-2
first author openalex Chen

Citations

OpenAlex
293
Scholar
321
DOI
10.1038/s41557-018-0010-2
OpenAlex
W3104742625

Match decisions

No decision recorded; a single record.

2017 Ab initio theory and modeling of water Proceedings of the National Academy of Sciences article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Ab initio theory and modeling of water
year scholar 2017
venue scholar Proceedings of the National Academy of Sciences
kind scholar other
first author scholar Chen

Citations

OpenAlex
none
Scholar
540

Match decisions

No decision recorded; a single record.

2017 Advanced capabilities for materials modelling with Quantum ESPRESSO Journal of physics: Condensed matter article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Advanced capabilities for materials modelling with Quantum ESPRESSO
year scholar 2017
venue scholar Journal of physics: Condensed matter
kind scholar other
first author scholar Giannozzi

Citations

OpenAlex
none
Scholar
11865

Match decisions

No decision recorded; a single record.

2016 Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholarCrossRef
title cv Report on the Sixth Blind Test of Organic Crystal Structure Prediction MethodsReport on the sixth blind test of organic crystal structure prediction methods
year cv 20162016
venue crossref Acta Crystallographica Section B Structural Science Crystal Engineering and MaterialsActa Crystallographica Section B Structural Science, Crystal Engineering and Materials
kind cv articlearticle
DOI crossref 10.1107/s205252061600744710.1107/s2052520616007447
first author openalex Reilly

Citations

OpenAlex
606
Scholar
753
DOI
10.1107/s2052520616007447
OpenAlex
W2482115826

Match decisions

No decision recorded; a single record.

2015 Combined effects of functional groups, lattice defects, and edges in the infrared spectra of graphene oxide The Journal of Physical Chemistry C article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Combined effects of functional groups, lattice defects, and edges in the infrared spectra of graphene oxide
year scholar 2015
venue scholar The Journal of Physical Chemistry C
kind scholar other
first author scholar Zhang

Citations

OpenAlex
none
Scholar
237

Match decisions

No decision recorded; a single record.

2015 Three-Dimensional Dirac Semimetals: Design Principles and Predictions of New Materials Physical Review B article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholarCrossRef
title cv Three-Dimensional Dirac Semimetals: Design Principles and Predictions of New MaterialsThree-dimensional Dirac semimetals: Design principles and predictions of new materials
year cv 20152015
venue crossref Physical Review BPhysical Review B
kind cv articlearticle
DOI crossref 10.1103/physrevb.91.20512810.1103/physrevb.91.205128
first author openalex Gibson

Citations

OpenAlex
267
Scholar
318
Scholar with related records
324
DOI
10.1103/physrevb.91.205128
OpenAlex
W1517527671

Match decisions

No decision recorded; a single record.

2014 Metastable liquid–liquid transition in a molecular model of water Nature article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Metastable liquid–liquid transition in a molecular model of water
year scholar 2014
venue scholar Nature
kind scholar other
first author scholar Palmer

Citations

OpenAlex
none
Scholar
614

Match decisions

No decision recorded; a single record.

2014 The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water The Journal of Chemical Physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholarCrossRef
title cv The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid WaterThe individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
year cv 20142014
venue crossref The Journal of Chemical PhysicsThe Journal of Chemical Physics
kind cv articlearticle
DOI crossref 10.1063/1.489337710.1063/1.4893377
first author openalex DiStasio

Citations

OpenAlex
328
Scholar
354
DOI
10.1063/1.4893377
OpenAlex
W2005069114

Match decisions

No decision recorded; a single record.

2012 Accurate and Efficient Method for Many-Body van der Waals Interactions Physical Review Letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholarCrossRef
title cv Accurate and Efficient Method for Many-Body van der Waals InteractionsAccurate and Efficient Method for Many-Body van der Waals Interactions
year cv 20122012
venue crossref Physical Review LettersPhysical Review Letters
kind cv articlearticle
DOI crossref 10.1103/physrevlett.108.23640210.1103/physrevlett.108.236402
first author openalex Tkatchenko

Citations

OpenAlex
1553
Scholar
1931
DOI
10.1103/physrevlett.108.236402
OpenAlex
W2020072134

Match decisions

No decision recorded; a single record.

2011 Hydrogen bonds and van der Waals forces in ice at ambient and high pressures Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
year scholar 2011
venue scholar Physical review letters
kind scholar other
first author scholar Santra

Citations

OpenAlex
none
Scholar
274

Match decisions

No decision recorded; a single record.

2009 Order- implementation of exact exchange in extended insulating systems Physical Review B—Condensed Matter and Materials Physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Order- implementation of exact exchange in extended insulating systems
year scholar 2009
venue scholar Physical Review B—Condensed Matter and Materials Physics
kind scholar other
first author scholar Wu

Citations

OpenAlex
none
Scholar
185

Match decisions

No decision recorded; a single record.

2009 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Journal of physics: Condensed matter article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
year scholar 2009
venue scholar Journal of physics: Condensed matter
kind scholar other
first author scholar Giannozzi

Citations

OpenAlex
none
Scholar
37680

Match decisions

No decision recorded; a single record.

2008 Bending properties of single functionalized graphene sheets probed by atomic force microscopy ACS nano article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Bending properties of single functionalized graphene sheets probed by atomic force microscopy
year scholar 2008
venue scholar ACS nano
kind scholar other
first author scholar Schniepp

Citations

OpenAlex
none
Scholar
267

Match decisions

No decision recorded; a single record.

2008 Density functional calculations of nanoscale conductance Journal of Physics: Condensed Matter article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Density functional calculations of nanoscale conductance
year scholar 2008
venue scholar Journal of Physics: Condensed Matter
kind scholar other
first author scholar Koentopp

Citations

OpenAlex
none
Scholar
191

Match decisions

No decision recorded; a single record.

2008 Nuclear quantum effects in water Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Nuclear quantum effects in water
year scholar 2008
venue scholar Physical review letters
kind scholar other
first author scholar Morrone

Citations

OpenAlex
none
Scholar
588

Match decisions

No decision recorded; a single record.

2008 Raman spectra of graphite oxide and functionalized graphene sheets Nano letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Raman spectra of graphite oxide and functionalized graphene sheets
year scholar 2008
venue scholar Nano letters
kind scholar other
first author scholar Kudin

Citations

OpenAlex
none
Scholar
5158

Match decisions

No decision recorded; a single record.

2008 Why are water− hydrophobic interfaces charged? Journal of the American Chemical Society article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Why are water− hydrophobic interfaces charged?
year scholar 2008
venue scholar Journal of the American Chemical Society
kind scholar other
first author scholar Kudin

Citations

OpenAlex
none
Scholar
310

Match decisions

No decision recorded; a single record.

2007 Dipolar correlations and the dielectric permittivity of water Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Dipolar correlations and the dielectric permittivity of water
year scholar 2007
venue scholar Physical review letters
kind scholar other
first author scholar Sharma

Citations

OpenAlex
none
Scholar
210

Match decisions

No decision recorded; a single record.

2007 Single sheet functionalized graphene by oxidation and thermal expansion of graphite Chemistry of materials article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Single sheet functionalized graphene by oxidation and thermal expansion of graphite
year scholar 2007
venue scholar Chemistry of materials
kind scholar other
first author scholar McAllister

Citations

OpenAlex
none
Scholar
4621

Match decisions

No decision recorded; a single record.

2006 Functionalized single graphene sheets derived from splitting graphite oxide The journal of physical chemistry B article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Functionalized single graphene sheets derived from splitting graphite oxide
year scholar 2006
venue scholar The journal of physical chemistry B
kind scholar other
first author scholar Schniepp

Citations

OpenAlex
none
Scholar
4593

Match decisions

No decision recorded; a single record.

2006 Oxygen-driven unzipping of graphitic materials Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Oxygen-driven unzipping of graphitic materials
year scholar 2006
venue scholar Physical review letters
kind scholar other
first author scholar Li

Citations

OpenAlex
none
Scholar
774

Match decisions

No decision recorded; a single record.

2005 Carbon Phase Diagram from Ab Initio Molecular Dynamics Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Carbon Phase Diagram from Ab Initio Molecular Dynamics
year scholar 2005
venue scholar Physical review letters
kind scholar other
first author scholar Wang

Citations

OpenAlex
none
Scholar
208

Match decisions

No decision recorded; a single record.

2005 Density functional theory of the electrical conductivity of molecular devices Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Density functional theory of the electrical conductivity of molecular devices
year scholar 2005
venue scholar Physical review letters
kind scholar other
first author scholar Burke

Citations

OpenAlex
none
Scholar
184

Match decisions

No decision recorded; a single record.

2005 Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network
year scholar 2005
venue scholar Physical review letters
kind scholar other
first author scholar Sharma

Citations

OpenAlex
none
Scholar
204

Match decisions

No decision recorded; a single record.

2004 Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water The Journal of chemical physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water
year scholar 2004
venue scholar The Journal of chemical physics
kind scholar other
first author scholar Hetényi

Citations

OpenAlex
none
Scholar
207

Match decisions

No decision recorded; a single record.

2004 Oxygen diffusion in yttria‐stabilized zirconia: a new simulation model Journal of the American Ceramic Society article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Oxygen diffusion in yttria‐stabilized zirconia: a new simulation model
year scholar 2004
venue scholar Journal of the American Ceramic Society
kind scholar other
first author scholar Krishnamurthy

Citations

OpenAlex
none
Scholar
220

Match decisions

No decision recorded; a single record.

2004 The role of vacancy defects and holes in the fracture of carbon nanotubes Chemical Physics Letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar The role of vacancy defects and holes in the fracture of carbon nanotubes
year scholar 2004
venue scholar Chemical Physics Letters
kind scholar other
first author scholar Mielke

Citations

OpenAlex
none
Scholar
500

Match decisions

No decision recorded; a single record.

2003 Oxygen adsorption on graphite and nanotubes The Journal of chemical physics article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Oxygen adsorption on graphite and nanotubes
year scholar 2003
venue scholar The Journal of chemical physics
kind scholar other
first author scholar Giannozzi

Citations

OpenAlex
none
Scholar
360

Match decisions

No decision recorded; a single record.

2002 Theory of quantum annealing of an Ising spin glass Science article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Theory of quantum annealing of an Ising spin glass
year scholar 2002
venue scholar Science
kind scholar other
first author scholar Santoro

Citations

OpenAlex
none
Scholar
914

Match decisions

No decision recorded; a single record.

2001 First solvation shell of the Cu (II) aqua ion: evidence for fivefold coordination Science article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar First solvation shell of the Cu (II) aqua ion: evidence for fivefold coordination
year scholar 2001
venue scholar Science
kind scholar other
first author scholar Pasquarello

Citations

OpenAlex
none
Scholar
464

Match decisions

No decision recorded; a single record.

2000 First-principles molecular-dynamics study of the (0001) surface Physical Review B article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar First-principles molecular-dynamics study of the (0001) surface
year scholar 2000
venue scholar Physical Review B
kind scholar other
first author scholar Rignanese

Citations

OpenAlex
none
Scholar
185

Match decisions

No decision recorded; a single record.

1999 Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions Applied Physics A article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions
year scholar 1999
venue scholar Applied Physics A
kind scholar other
first author scholar Blase

Citations

OpenAlex
none
Scholar
187

Match decisions

No decision recorded; a single record.

1999 Two-dimensional self-assembly of supramolecular clusters and chains Physical Review Letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Two-dimensional self-assembly of supramolecular clusters and chains
year scholar 1999
venue scholar Physical Review Letters
kind scholar other
first author scholar Böhringer

Citations

OpenAlex
none
Scholar
514

Match decisions

No decision recorded; a single record.

1998 Frustration effects and microscopic growth mechanisms for BN nanotubes Physical Review Letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Frustration effects and microscopic growth mechanisms for BN nanotubes
year scholar 1998
venue scholar Physical Review Letters
kind scholar other
first author scholar Blase

Citations

OpenAlex
none
Scholar
224

Match decisions

No decision recorded; a single record.

1998 Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters
year scholar 1998
venue scholar Physical review letters
kind scholar other
first author scholar Oda

Citations

OpenAlex
none
Scholar
380

Match decisions

No decision recorded; a single record.

1998 Identification of Raman defect lines as signatures of ring structures in vitreous silica Physical Review Letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Identification of Raman defect lines as signatures of ring structures in vitreous silica
year scholar 1998
venue scholar Physical Review Letters
kind scholar other
first author scholar Pasquarello

Citations

OpenAlex
none
Scholar
584

Match decisions

No decision recorded; a single record.

1998 Interface structure between silicon and its oxide by first-principles molecular dynamics Nature article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Interface structure between silicon and its oxide by first-principles molecular dynamics
year scholar 1998
venue scholar Nature
kind scholar other
first author scholar Pasquarello

Citations

OpenAlex
none
Scholar
315

Match decisions

No decision recorded; a single record.

1997 Dynamical charge tensors and infrared spectrum of amorphous SiO 2 Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Dynamical charge tensors and infrared spectrum of amorphous SiO 2
year scholar 1997
venue scholar Physical review letters
kind scholar other
first author scholar Pasquarello

Citations

OpenAlex
none
Scholar
183

Match decisions

No decision recorded; a single record.

1997 Electronic structure and localized states at carbon nanotube tips Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Electronic structure and localized states at carbon nanotube tips
year scholar 1997
venue scholar Physical review letters
kind scholar other
first author scholar Carroll

Citations

OpenAlex
none
Scholar
504

Match decisions

No decision recorded; a single record.

1997 Microscopic growth mechanisms for carbon nanotubes Science article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Microscopic growth mechanisms for carbon nanotubes
year scholar 1997
venue scholar Science
kind scholar other
first author scholar Charlier

Citations

OpenAlex
none
Scholar
373

Match decisions

No decision recorded; a single record.

1997 Nitrogen Incorporation at Interfaces: Relation between N Core-Level Shifts and Microscopic Structure Physical review letters article journal CV OA GS Scholar only

CV span

Not in the CV.

Fields by source

FieldCVOpenAlexScholar
title scholar Nitrogen Incorporation at Interfaces: Relation between N Core-Level Shifts and Microscopic Structure
year scholar 1997
venue scholar Physical review letters
kind scholar other
first author scholar Rignanese

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223

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1997 Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2 Science article journal CV OA GS Scholar only

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title scholar Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2
year scholar 1997
venue scholar Science
kind scholar other
first author scholar Sarnthein

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177

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1997 Structure and Hyperfine Parameters of Centers in -Quartz and in Vitreous Physical Review Letters article journal CV OA GS Scholar only

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title scholar Structure and Hyperfine Parameters of Centers in -Quartz and in Vitreous
year scholar 1997
venue scholar Physical Review Letters
kind scholar other
first author scholar Boero

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272

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1997 Theory of composite nanotube heterojunctions Applied Physics Letters article journal CV OA GS Scholar only

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title scholar Theory of composite nanotube heterojunctions
year scholar 1997
venue scholar Applied Physics Letters
kind scholar other
first author scholar Blase

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335

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1996 A microscopic model for surface-induced diamond-to-graphite transitions Nature article journal CV OA GS Scholar only

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title scholar A microscopic model for surface-induced diamond-to-graphite transitions
year scholar 1996
venue scholar Nature
kind scholar other
first author scholar De Vita

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178

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1996 Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids Physical Review B article journal CV OA GS Scholar only

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title scholar Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids
year scholar 1996
venue scholar Physical Review B
kind scholar other
first author scholar Corso

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338

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1996 Theory of Si 2p core-level shifts at the Si (001)-SiO 2 interface Physical Review B article journal CV OA GS Scholar only

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title scholar Theory of Si 2p core-level shifts at the Si (001)-SiO 2 interface
year scholar 1996
venue scholar Physical Review B
kind scholar other
first author scholar Pasquarello

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266

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1995 Ab initio molecular dynamics study of first-order phase transitions: melting of silicon Physical review letters article journal CV OA GS Scholar only

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title scholar Ab initio molecular dynamics study of first-order phase transitions: melting of silicon
year scholar 1995
venue scholar Physical review letters
kind scholar other
first author scholar Sugino

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270

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1995 Model of vitreous SiO 2 generated by an ab initio molecular-dynamics quench from the melt Physical Review B article journal CV OA GS Scholar only

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title scholar Model of vitreous SiO 2 generated by an ab initio molecular-dynamics quench from the melt
year scholar 1995
venue scholar Physical Review B
kind scholar other
first author scholar Sarnthein

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1995 Si 2 p Core-Level Shifts at the Si (001)-Si O 2 Interface: A First-Principles Study Physical review letters article journal CV OA GS Scholar only

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title scholar Si 2 p Core-Level Shifts at the Si (001)-Si O 2 Interface: A First-Principles Study
year scholar 1995
venue scholar Physical review letters
kind scholar other
first author scholar Pasquarello

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259

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1995 Structural and Electronic Properties of Liquid and Amorphous Si: An Ab Initio Molecular Dynamics Study Physical review letters article journal CV OA GS Scholar only

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title scholar Structural and Electronic Properties of Liquid and Amorphous Si: An Ab Initio Molecular Dynamics Study
year scholar 1995
venue scholar Physical review letters
kind scholar other
first author scholar Sarnthein

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358

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1994 Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations Physical Review B article journal CV OA GS Scholar only

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title scholar Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations
year scholar 1994
venue scholar Physical Review B
kind scholar other
first author scholar Tassone

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236

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1993 ‘‘Ab initio’’ liquid water The Journal of chemical physics article journal CV OA GS Scholar only

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title scholar ‘‘Ab initio’’ liquid water
year scholar 1993
venue scholar The Journal of chemical physics
kind scholar other
first author scholar Laasonen

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1993 Ab initio studies on the structural and dynamical properties of ice Physical Review B article journal CV OA GS Scholar only

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title scholar Ab initio studies on the structural and dynamical properties of ice
year scholar 1993
venue scholar Physical Review B
kind scholar other
first author scholar Lee

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245

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1993 Adsorption of Al on Si (100): A surface polymerization reaction Physical review letters article journal CV OA GS Scholar only

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title scholar Adsorption of Al on Si (100): A surface polymerization reaction
year scholar 1993
venue scholar Physical review letters
kind scholar other
first author scholar Brocks

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230

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1993 Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials Physical Review B article journal CV OA GS Scholar only

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title scholar Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials
year scholar 1993
venue scholar Physical Review B
kind scholar other
first author scholar Laasonen

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1993 First-principles calculations of self-diffusion constants in silicon Physical review letters article journal CV OA GS Scholar only

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title scholar First-principles calculations of self-diffusion constants in silicon
year scholar 1993
venue scholar Physical review letters
kind scholar other
first author scholar Blöchl

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358

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1993 Orbital formulation for electronic-structure calculations with linear system-size scaling Physical Review B article journal CV OA GS Scholar only

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title scholar Orbital formulation for electronic-structure calculations with linear system-size scaling
year scholar 1993
venue scholar Physical Review B
kind scholar other
first author scholar Mauri

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1993 Structures of small water clusters using gradient-corrected density functional theory Chemical physics letters article journal CV OA GS Scholar only

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title scholar Structures of small water clusters using gradient-corrected density functional theory
year scholar 1993
venue scholar Chemical physics letters
kind scholar other
first author scholar Laasonen

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219

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1992 Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K Physical review letters article journal CV OA GS Scholar only

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title scholar Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K
year scholar 1992
venue scholar Physical review letters
kind scholar other
first author scholar Pasquarello

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446

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1991 Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. Physical review. B, Condensed matter article journal CV OA GS Scholar only

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title scholar Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties.
year scholar 1991
venue scholar Physical review. B, Condensed matter
kind scholar other
first author scholar Stich

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239

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1991 Binding and diffusion of a Si adatom on the Si (100) surface Physical review letters article journal CV OA GS Scholar only

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title scholar Binding and diffusion of a Si adatom on the Si (100) surface
year scholar 1991
venue scholar Physical review letters
kind scholar other
first author scholar Brocks

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352

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1991 Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics Physical Review B article journal CV OA GS Scholar only

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title scholar Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics
year scholar 1991
venue scholar Physical Review B
kind scholar other
first author scholar Laasonen

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655

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1991 Nitrogen and potential n-type dopants in diamond Physical review letters article journal CV OA GS Scholar only

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title scholar Nitrogen and potential n-type dopants in diamond
year scholar 1991
venue scholar Physical review letters
kind scholar other
first author scholar Kajihara

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457

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1991 Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study Physical Review B article journal CV OA GS Scholar only

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title scholar Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study
year scholar 1991
venue scholar Physical Review B
kind scholar other
first author scholar Štich

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270

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1990 Ab initio calculation of properties of carbon in the amorphous and liquid states Physical Review B article journal CV OA GS Scholar only

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title scholar Ab initio calculation of properties of carbon in the amorphous and liquid states
year scholar 1990
venue scholar Physical Review B
kind scholar other
first author scholar Galli

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1990 Structural, electronic, and vibrational properties of Si(111)-2×1 from ab initio molecular dynamics Physical review letters article journal CV OA GS Scholar only

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title scholar Structural, electronic, and vibrational properties of Si(111)-2×1 from ab initio molecular dynamics
year scholar 1990
venue scholar Physical review letters
kind scholar other
first author scholar Ancilotto

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199

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1989 A novel technique for the simulation of interacting fermion systems EPL (Europhysics Letters) article CV OA GS Scholar only

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title scholar A novel technique for the simulation of interacting fermion systems
year scholar 1989
venue scholar EPL (Europhysics Letters)
kind scholar other
first author scholar Sorella

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401

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1989 Bonding and disorder in liquid silicon Physical review letters article journal CV OA GS Scholar only

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title scholar Bonding and disorder in liquid silicon
year scholar 1989
venue scholar Physical review letters
kind scholar other
first author scholar Štich

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309

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1989 Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation Physical Review B article journal CV OA GS Scholar only

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title scholar Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation
year scholar 1989
venue scholar Physical Review B
kind scholar other
first author scholar Štich

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495

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1989 Proton diffusion in crystalline silicon Physical review letters article journal CV OA GS Scholar only

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title scholar Proton diffusion in crystalline silicon
year scholar 1989
venue scholar Physical review letters
kind scholar other
first author scholar Buda

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209

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1989 Structural and electronic properties of amorphous carbon Physical review letters article journal CV OA GS Scholar only

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title scholar Structural and electronic properties of amorphous carbon
year scholar 1989
venue scholar Physical review letters
kind scholar other
first author scholar Galli

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405

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1988 Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations Physical review letters article journal CV OA GS Scholar only

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title scholar Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations
year scholar 1988
venue scholar Physical review letters
kind scholar other
first author scholar Ballone

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411

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1988 Structural, Dymanical, and Electronic Properties of Amorphous Silicon: An ab initio Molecular-Dynamics Study Physical review letters article journal CV OA GS Scholar only

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FieldCVOpenAlexScholar
title scholar Structural, Dymanical, and Electronic Properties of Amorphous Silicon: An ab initio Molecular-Dynamics Study
year scholar 1988
venue scholar Physical review letters
kind scholar other
first author scholar Car

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493

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1988 Structure of sulfur clusters using simulated annealing: S2 to S13 The Journal of chemical physics article journal CV OA GS Scholar only

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title scholar Structure of sulfur clusters using simulated annealing: S2 to S13
year scholar 1988
venue scholar The Journal of chemical physics
kind scholar other
first author scholar Hohl

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307

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1987 Localization, hopping, and diffusion of electrons in molten salts Physical review letters article journal CV OA GS Scholar only

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title scholar Localization, hopping, and diffusion of electrons in molten salts
year scholar 1987
venue scholar Physical review letters
kind scholar other
first author scholar Selloni

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240

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1987 The structure of selenium clusters—Se3 to Se8 Chemical physics letters article journal CV OA GS Scholar only

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title scholar The structure of selenium clusters—Se3 to Se8
year scholar 1987
venue scholar Chemical physics letters
kind scholar other
first author scholar Hohl

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203

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1985 Electronic and structural properties of sodium clusters Physical Review B article journal CV OA GS Scholar only

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title scholar Electronic and structural properties of sodium clusters
year scholar 1985
venue scholar Physical Review B
kind scholar other
first author scholar Martins

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491

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1985 Microscopic theory of impurity-defect reactions and impurity diffusion in silicon Physical review letters article journal CV OA GS Scholar only

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FieldCVOpenAlexScholar
title scholar Microscopic theory of impurity-defect reactions and impurity diffusion in silicon
year scholar 1985
venue scholar Physical review letters
kind scholar other
first author scholar Car

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183

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1985 Unified Approach for Molecular Dynamics and Density Functional Theory Phys. Rev. Lett article journal CV OA GS Scholar only

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FieldCVOpenAlexScholar
title scholar Unified Approach for Molecular Dynamics and Density Functional Theory
year scholar 1985
venue scholar Phys. Rev. Lett
kind scholar other
first author scholar Car

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14995

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1984 Microscopic theory of atomic diffusion mechanisms in silicon Physica B+ C article journal CV OA GS Scholar only

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FieldCVOpenAlexScholar
title scholar Microscopic theory of atomic diffusion mechanisms in silicon
year scholar 1984
venue scholar Physica B+ C
kind scholar other
first author scholar Car

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433

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1983 Electronic properties of alkali trimers The Journal of Chemical Physics article journal CV OA GS Scholar only

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title scholar Electronic properties of alkali trimers
year scholar 1983
venue scholar The Journal of Chemical Physics
kind scholar other
first author scholar Martins

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222

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1981 Variational spherical model of small metallic particles Surface science article journal CV OA GS Scholar only

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title scholar Variational spherical model of small metallic particles
year scholar 1981
venue scholar Surface science
kind scholar other
first author scholar Martins

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239

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In progress

1 item in progress, under review, forthcoming or a working paper · not counted as publications

2017 Deep potential: A general representation of a many-body potential energy surface arXiv preprint working paper CV OA GS Scholar only

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title scholar Deep potential: A general representation of a many-body potential energy surface
year scholar 2017
venue scholar arXiv preprint arXiv:1707.01478
kind scholar other
first author scholar Han

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380

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Not counted

1 item · dissertations, talks, media, datasets · listed, not counted as publications

2020 Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning SC20: International conference for high performance computing, networking presentation not counted CV OA GS Scholar only

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FieldCVOpenAlexScholar
title scholar Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
year scholar 2020
venue scholar SC20: International conference for high performance computing, networking …
kind scholar other
first author scholar Jia

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