Academics · Demo University

Academic

RankUnknown

As ofnot recorded

DepartmentPrinceton Chemistry

UniversityPrinceton

FieldChemistry

ORCID0000-0001-5243-2647

Scholarprofile

Totals

Publications98

Citations119,575

h-index124 · Scholar

Citations per year in post—

Years in postno first year on the CV

Coverage

Works with a count98 of 98

Share100%

Top venues 29 venues

The 8 holding the most of these works; 21 more hold at least one.

Physical Review Letters35

Physical Review B16

The Journal of Chemical Physics10

Science4

Chemical Physics Letters3

Journal of Physics Condensed Matter3

Nature3

Proceedings of the National Academy of Scienc…2

Publications per year

Works this academic published in each year, by the year each work appeared; an undated work is in no year, and a work two colleagues wrote counts for each of them. The kind, works and year filters decide which works are here at all.

Citations per year

Citations received in each year, from this academic’s verified Scholar profile, which counts every citation to everything they ever wrote: no publication filter reaches this line - not the kinds, not the works switch, not the year window on publication - and no journal weight either. It is a profile total, so it does not match the works listed below.

Publications 98 works

Every work these filters select, most cited first and the works with no count at the end: a work nobody has a figure for is unknown, never a zero to be ranked among the works that have one, and it prints an em dash. Each figure is that work’s own citations - Scholar’s count where there is one, else OpenAlex’s - and is not weighted.

Year	Title	Venue	Kind	Citations
2009	QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials	Journal of Physics Condensed Matter	article	37,680
1985	Unified Approach for Molecular Dynamics and Density Functional Theory	Physical Review Letters	article	14,995
2017	Advanced capabilities for materials modelling with Quantum ESPRESSO	Journal of Physics Condensed Matter	article	11,865
2008	Raman spectra of graphite oxide and functionalized graphene sheets	Nano Letters	article	5,158
2007	Single sheet functionalized graphene by oxidation and thermal expansion of graphite	Chemistry of Materials	article	4,621
2006	Functionalized single graphene sheets derived from splitting graphite oxide	The Journal of Physical Chemistry B	article	4,593
2018	Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics	Physical Review Letters	article	3,094
2020	Quantum ESPRESSO toward the exascale	The Journal of Chemical Physics	article	2,543
2012	Accurate and Eﬃcient Method for Many-Body van der Waals Interactions	Physical Review Letters	article	1,931
1993	Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials	Physical Review B	article	1,778
2002	Theory of quantum annealing of an Ising spin glass	Science	article	914
2018	End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems	arXiv (Cornell University)	article	864
2019	Active learning of uniformly accurate interatomic potentials for materials simulation	Physical Review Materials	article	797
2006	Oxygen-driven unzipping of graphitic materials	Physical Review Letters	article	774
1993	‘‘Ab initio’’ liquid water	The Journal of Chemical Physics	article	774
2016	Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods	Acta Crystallographica Section B Structural Science Crystal…	article	753
2023	DeePMD-kit v2: A software package for deep potential models	The Journal of Chemical Physics	article	744
1991	Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics	Physical Review B	article	655
2014	Metastable liquid–liquid transition in a molecular model of water	Nature	article	614
2008	Nuclear quantum effects in water	Physical Review Letters	article	588
1998	Identification of Raman defect lines as signatures of ring structures in vitreous silica	Physical Review Letters	article	584
1993	Orbital formulation for electronic-structure calculations with linear system-size scaling	Physical Review B	article	557
2017	Ab initio theory and modeling of water	Proceedings of the National Academy of Sciences	article	540
2021	Phase diagram of a deep potential water model	Physical Review Letters	article	518
1999	Two-dimensional self-assembly of supramolecular clusters and chains	Physical Review Letters	article	514
1997	Electronic structure and localized states at carbon nanotube tips	Physical Review Letters	article	504
2004	The role of vacancy defects and holes in the fracture of carbon nanotubes	Chemical Physics Letters	article	500
1989	Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation	Physical Review B	article	495
1988	Structural, Dymanical, and Electronic Properties of Amorphous Silicon: An ab initio Molecular-Dynamics Study	Physical Review Letters	article	493
1985	Electronic and structural properties of sodium clusters	Physical Review B	article	491
2001	First solvation shell of the Cu (II) aqua ion: evidence for fivefold coordination	Science	article	464
1991	Nitrogen and potential n-type dopants in diamond	Physical Review Letters	article	457
1992	Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K	Physical Review Letters	article	446
1984	Microscopic theory of atomic diffusion mechanisms in silicon	Physica B+C	article	433
1988	Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations	Physical Review Letters	article	411
1989	Structural and electronic properties of amorphous carbon	Physical Review Letters	article	405
1989	A novel technique for the simulation of interacting fermion systems	—	article	401
1998	Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters	Physical Review Letters	article	380
1997	Microscopic growth mechanisms for carbon nanotubes	Science	article	373
2003	Oxygen adsorption on graphite and nanotubes	The Journal of Chemical Physics	article	360
1995	Structural and Electronic Properties of Liquid and Amorphous Si: An Ab Initio Molecular Dynamics Study	Physical Review Letters	article	358
1993	First-principles calculations of self-diffusion constants in silicon	Physical Review Letters	article	358
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	354
1991	Binding and diffusion of a Si adatom on the Si (100) surface	Physical Review Letters	article	352
1996	Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids	Physical Review B	article	338
1997	Theory of composite nanotube heterojunctions	Applied Physics Letters	article	335
2015	Three-Dimensional Dirac Semimetals: Design Principles and Predictions of New Materials	Physical Review B	article	324
2018	Hydroxide Diﬀuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer	Nature Chemistry	article	321
1998	Interface structure between silicon and its oxide by first-principles molecular dynamics	Nature	article	315
2008	Why are water− hydrophobic interfaces charged?	Journal of the American Chemical Society	article	310
1989	Bonding and disorder in liquid silicon	Physical Review Letters	article	309
2022	A deep potential model with long-range electrostatic interactions	The Journal of Chemical Physics	article	308
1988	Structure of sulfur clusters using simulated annealing: S2 to S13	The Journal of Chemical Physics	article	307
2020	Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics	Chemical Science	article	302
2021	PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy	Computer Physics Communications	article	295
2019	Reliable and Practical Computational Description of Molecular Crystal Polymorphs	Science Advances	article	277
2011	Hydrogen bonds and van der Waals forces in ice at ambient and high pressures	Physical Review Letters	article	274
1997	Structure and Hyperfine Parameters of Centers in -Quartz and in Vitreous	Physical Review Letters	article	272
1995	Ab initio molecular dynamics study of first-order phase transitions: melting of silicon	Physical Review Letters	article	270
1991	Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study	Physical Review B	article	270
1990	Ab initio calculation of properties of carbon in the amorphous and liquid states	Physical Review B	article	270
2008	Bending properties of single functionalized graphene sheets probed by atomic force microscopy	ACS Nano	article	267
1996	Theory of Si 2p core-level shifts at the Si (001)-SiO 2 interface	Physical Review B	article	266
1995	Si 2 p Core-Level Shifts at the Si (001)-Si O 2 Interface: A First-Principles Study	Physical Review Letters	article	259
2018	DeePCG: Constructing coarse-grained models via deep neural networks	The Journal of Chemical Physics	article	257
1995	Model of vitreous SiO 2 generated by an ab initio molecular-dynamics quench from the melt	Physical Review B	article	253
1993	Ab initio studies on the structural and dynamical properties of ice	Physical Review B	article	245
1987	Localization, hopping, and diffusion of electrons in molten salts	Physical Review Letters	article	240
1991	Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties.	Physical review. B, Condensed matter	article	239
1981	Variational spherical model of small metallic particles	Surface Science	article	239
2015	Combined effects of functional groups, lattice defects, and edges in the infrared spectra of graphene oxide	The Journal of Physical Chemistry C	article	237
1994	Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations	Physical Review B	article	236
2018	From colossal to zero: controlling the anomalous Hall effect in magnetic Heusler compounds via Berry curvature design	Physical Review X	article	233
1993	Adsorption of Al on Si (100): A surface polymerization reaction	Physical Review Letters	article	230
1998	Frustration effects and microscopic growth mechanisms for BN nanotubes	Physical Review Letters	article	224
1997	Nitrogen Incorporation at Interfaces: Relation between N Core-Level Shifts and Microscopic Structure	Physical Review Letters	article	223
1983	Electronic properties of alkali trimers	The Journal of Chemical Physics	article	222
2004	Oxygen diffusion in yttria‐stabilized zirconia: a new simulation model	Journal of the American Ceramic Society	article	220
1993	Structures of small water clusters using gradient-corrected density functional theory	Chemical Physics Letters	article	219
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	210
2007	Dipolar correlations and the dielectric permittivity of water	Physical Review Letters	article	210
1989	Proton diffusion in crystalline silicon	Physical Review Letters	article	209
2005	Carbon Phase Diagram from Ab Initio Molecular Dynamics	Physical Review Letters	article	208
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	207
2005	Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network	Physical Review Letters	article	204
1987	The structure of selenium clusters—Se3 to Se8	Chemical Physics Letters	article	203
1990	Structural, electronic, and vibrational properties of Si(111)-2×1 from ab initio molecular dynamics	Physical Review Letters	article	199
2020	Raman spectrum and polarizability of liquid water from deep neural networks	Physical Chemistry Chemical Physics	article	198
2008	Density functional calculations of nanoscale conductance	Journal of Physics Condensed Matter	article	191
1999	Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions	Applied Physics A	article	187
2020	Deep neural network for the dielectric response of insulators	Physical Review B	article	185
2009	Order- implementation of exact exchange in extended insulating systems	Physical Review B	article	185
2000	First-principles molecular-dynamics study of the (0001) surface	Physical Review B	article	185
2005	Density functional theory of the electrical conductivity of molecular devices	Physical Review Letters	article	184
1997	Dynamical charge tensors and infrared spectrum of amorphous SiO 2	Physical Review Letters	article	183
1985	Microscopic theory of impurity-defect reactions and impurity diffusion in silicon	Physical Review Letters	article	183
1996	A microscopic model for surface-induced diamond-to-graphite transitions	Nature	article	178
1997	Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2	Science	article	177

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