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Academic

Robert A. DiStasio Jr.

Academic

RankAssistant

As of2015 · CV

DepartmentCornell Chemistry

UniversityCornell

FieldChemistry

ORCID0000-0003-2732-194X

Scholarprofile

Totals

Publications159

Citations34,639

h-index49 · Scholar

Citations per year in post3,149.0

Years in post11 from the CV positions

Coverage

Works with a count87 of 159

Share55%

Positions

Assistant Professor, Cornell University2015–

Postdoctoral Research Associate, Princeton Un…2009–2015

Postdoctoral Research Associate2009–2015

Graduate Student / Research Assistant / Teach…2004–2009

Graduate Student / Research Assistant / Teach…2003–2004

Undergraduate Student / Research Assistant /…1999–2003

Summer Undergraduate Research Fellow, Univers…—

Top venues 45 venues

The 8 holding the most of these works; 37 more hold at least one.

Bulletin of the American Physical Society35

APS March Meeting Abstracts15

The Journal of Chemical Physics11

Journal of Chemical Theory and Computation6

Molecular Physics6

Journal of the American Chemical Society4

Physical Chemistry Chemical Physics4

The Journal of Physical Chemistry A4

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 159 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
2017	Advanced Capabilities for Materials Modeling with Quantum ESPRESSO	Journal of Physics Condensed Matter	article	11,866
2015	Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.	Molecular Physics	article	3,613
2006	Q-Chem 3.0: Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package	Physical Chemistry Chemical Physics	article	3,179
2012	Accurate and Eﬃcient Method for Many-Body van der Waals Interactions	Physical Review Letters	article	1,931
2010	Current Status of the AMOEBA Polarizable Force Field	The Journal of Physical Chemistry B	article	1,758
2021	Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package	The Journal of Chemical Physics	article	1,577
2014	Long-Range Correlation Energy Calculated from Coupled Atomic Response Functions	The Journal of Chemical Physics	article	882
2017	First-Principles Models for van der Waals Interactions in Molecules: Concepts, Theory, and Applications	Chemical Reviews	article	796
2016	Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods	Acta Crystallographica Section B Structural Science Crystal…	article	753
2022	Electrocatalysis in alkaline media and alkaline membrane-based energy technologies	Chemical Reviews	article	554
2018	Coherent, Atomically Thin Transition-Metal Dichalcogenide Superlattices with Engineered Strain	Science	article	445
2009	Dispersion-Corrected Møller-Plesset Second-Order Perturbation Theory	The Journal of Chemical Physics	article	384
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
2016	Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale	Science	article	346
2018	Hydroxide Diﬀuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer	Nature Chemistry	article	321
2007	Optimized Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory for Intermolecular Interaction Energies	Molecular Physics	article	309
2020	Dual Electrocatalysis Enables Enantioselective Hydrocyanation of Conjugated Alkenes	Nature Chemistry	article	299
2019	Reliable and Practical Computational Description of Molecular Crystal Polymorphs	Science Advances	article	277
2012	Collective Many-Body van der Waals Interactions in Molecular Systems	Proceedings of the National Academy of Sciences	article	276
2019	Accurate Molecular Polarizabilities with Coupled-Cluster Theory and Machine Learning	Proceedings of the National Academy of Sciences	article	255
2014	Many-Body van der Waals Interactions in Molecules and Condensed Matter	Journal of Physics Condensed Matter	article	255
2013	Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem	The Journal of Chemical Physics	article	245
2013	Many-Body Dispersion Interactions in Molecular Crystal Polymorphism	Angewandte Chemie International Edition	article	232
2014	Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems	The Journal of Physical Chemistry Letters	article	229
2021	QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules	arXiv (Cornell University)	article	228
2018	Non-covalent Interactions across Organic and Biological Subsets of Chemical Space: Physics-Based Potentials Parameterized from Machine Learning	Max Planck Digital Library	article	223
2007	An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory: Application to Alanine…	Journal of Computational Chemistry	article	179
2020	Predicting Molecular Dipole Moments by Combining Atomic Partial Charges and Atomic Dipoles	The Journal of Chemical Physics	article	172
2008	Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation	The Journal of Physical Chemistry A	article	165
2007	On the T-Shaped Structures of the Benzene Dimer	Chemical Physics Letters	article	157
2015	Local Structure Analysis in Ab Initio Liquid Water	Molecular Physics	article	138
2015	Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional	Physical Review Letters	article	132
2018	Exploiting Molecular Weight Distribution Shape to Tune Domain Spacing in Block Copolymer Thin Films	Journal of the American Chemical Society	article	129
2005	A Resolution-of-the-Identity Implementation of the Local Triatomics-in-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to…	Journal of Chemical Theory and Computation	article	124
2006	Dual-Basis Second-Order Møller-Plesset Perturbation Theory: A Reduced Cost Reference for Correlation Calculations	The Journal of Chemical Physics	article	121
2018	Unraveling Substituent Eﬀects on the Glass Transition Temperatures of Biorenewable Polyesters	Nature Communications	article	102
2021	Expeditious Synthesis of Aromatic-Free Piperidinium-Functionalized Polyethylene as Alkaline Anion Exchange Membranes	Chemical Science	article	80
2022	Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy	Journal of the American Chemical Society	article	79
2015	Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions	The Journal of Physical Chemistry A	article	71
2019	Isotope Eﬀects in Liquid Water via Deep Potential Molecular Dynamics	Molecular Physics	article	70
2020	Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance	Journal of Chemical Theory and Computation	article	69
2015	A Systematic Study of Chloride Ion Solvation in Water Using van der Waals Inclusive Hybrid Density Functional Theory	Molecular Physics	article	68
2019	Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases	Scientific Data	article	65
2009	Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets	Journal of Chemical Theory and Computation	article	63
2007	Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M-CH3 Bond	Journal of the American Chemical Society	article	60
2016	Analytical Nuclear Gradients for the Range-Separated Many-Body Dispersion Model of Noncovalent Interactions	Chemical Science	article	57
2006	Dual-Basis Analytic Gradients. I. Self-Consistent Field Theory	The Journal of Physical Chemistry A	article	49
2017	eQE: An Open-Source Density Functional Embedding Theory Code for the Condensed Phase	International Journal of Quantum Chemistry	article	48
2010	NI; Johnson, ME; Head-Gordon, T. Current status of the AMOEBA polarizable force field	The Journal of Physical Chemistry B	article	48
2021	NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts	The Journal of Chemical Physics	article	47
2020	Tuning the Mechanical Properties of Metallopolymers via Ligand Interactions: A Combined Experimental and Theoretical Study	Macromolecules	article	47
2004	SF5-Terminated Fluorinated SchiﬀBase Liquid Crystals	The Journal of Physical Chemistry B	article	46
2007	The Analytical Gradient of Dual-Basis Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory	Molecular Physics	article	44
2020	Competitive Adsorption as a Route to Area-Selective Deposition	ACS Applied Materials & Interfaces	article	42
2006	Advances in quantum chemical methods and algorithms in the Q-Chem 3.0 program package	Physical Chemistry Chemical Physics	article	39
2023	“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties	Chemical Science	article	36
2006	Analytical Gradient of Restricted Second-Order Møller-Plesset Correlation Energy with the Resolution-of-the-Identity Approximation, Applied to the TCNE Dimer A…	Chemical Physics Letters	article	35
2021	Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobar…	Journal of Chemical Theory and Computation	article	34
2025	Roadmap on Advancements of the FHI-aims Software Package	JuSER Publikationsportal	article	33
2018	Thermal Expansion in Dispersion-Bound Molecular Crystals	Physical Review Materials	article	31
2018	Rational Design of Stealthy Hyperuniform Two-Phase Media with Tunable Order	Physical review. E	article	29
2020	Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors thatStrongly Chelates Lanthanides	Inorganic Chemistry	article	28
2020	Area-selective atomic layer deposition enabled by competitive adsorption	Journal of Vacuum Science & Technology A Vacuum Surfaces an…	article	26
2019	Inﬂuence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials	Physical Review Letters	article	26
2016	Inverse Design of Disordered Stealthy Hyperuniform Spin Chains	Physical review. B./Physical review. B	article	23
2025	Designing Polymers with Molecular Weight Distribution-Based Machine Learning	Journal of the American Chemical Society	article	22
2018	On the Geometric Dependence of the Molecular Dipole Polarizability in Water: A Benchmark Study of Higher-Order Electron Correlation, Basis Set Incompleteness E…	The Journal of Chemical Physics	article	20
2013	Designer Spin Systems via Inverse Statistical Mechanics	Physical Review B	article	20
2007	Photoinduced β-Hydrogen Elimination and Radical Formation with CpW(CO)3(CH2CH3): Ultrafast IR and DFT Studies	Organometallics	article	19
2018	Perturbed Path Integrals in Imaginary Time: Eﬃciently Modeling Nuclear Quantum Eﬀects in Molecules and Materials	The Journal of Chemical Physics	article	17
2014	Shared Memory Multiprocessing Implementation of Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory with Attenuated and Unattenuated Res…	—	article	17
2010	This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. ME Johnson and T. Head-Gordon	The Journal of Physical Chemistry B	article	16
2020	Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases	The Journal of Physical Chemistry A	article	13
2009	Head-Gordon M and Scheffler M	The Journal of Chemical Physics	article	13
2022	Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization	The Journal of Physical Chemistry Letters	article	12
2023	High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach	Journal of Chemical Theory and Computation	article	11
2022	Range-Separated Hybrid Functional Pseudopotentials	APS March Meeting Abstracts	article	11
2021	Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes	Physical Chemistry Chemical Physics	article	11
2013	Designer Spin Systems via Inverse Statistical Mechanics. II. Ground-State Enumeration and Classiﬁcation	Physical Review B	article	9
2023	Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space	Journal of Chemical Theory and Computation	article	7
2010	The 1,4-phenylenediisocyanide Dimer: Gas-Phase Properties and Insights into Organic Self-Assembled Monolayers	Physical Chemistry Chemical Physics	article	6
2012	Many-Body van der Waals Interactions in Biology, Chemistry, and Physics	—	article	5
2024	Substrate Induced van der Waals Force Effects on the Stability of Violet Phosphorus	Advanced Materials Interfaces	article	4
2024	Unambiguous and robust formulation for Wannier localization	Physical review. B./Physical review. B	article	3
2020	On the higher-order static polarizabilities and dispersion coefficients of the fullerenes: An ab initio study	ChemRxiv	article	2
2023	Exploring the suitability of narrow-bandgap compounds for thermoelectric application	Physica Scripta	article	1
2017	Role of van der Waals Interactions in Alleviating Epitaxial Strain in WS$_{2}$/WSe$_{2}$ Lateral Heterojunctions	Bulletin of the American Physical Society	article	1
2026	ALD with Alternative Coreactants: Which Work, Which Do Not, and Why	The Journal of Physical Chemistry C	article	—
2026	Influence of Substrate van der Waals Interactions on the Structural Stability of Violet Phosphorus	—	article	—
2026	A Tale of Two Splines: Towards Next-Generation Density Functionals and Machine Learning for Chemistry	—	article	—
2025	Learning Molecular Conformational Energies Using Semilocal Density Fingerprints	The Journal of Physical Chemistry Letters	article	—
2025	Comprehensive Study of Substrate van der Waals Force Effect on the Stability of Violet Phosphorus	—	article	—
2024	Machine learning molecular conformational energies using semi-local density fingerprints	APS March Meeting Abstracts	article	—
2024	An Expressway towards Heaven: High-Throughput Hybrid Density Functional Theory for Complex Condensed-Phase Systems Containing Thousands of Atoms using SeA	APS March Meeting Abstracts	article	—
2024	Uniting non-empirical and empirical density functional approximation strategies with the constrained and smoothed empirical (CASE) framework	APS March Meeting Abstracts	article	—
2022	Chemically decomposed elastic properties from first principles: The elastic anomaly in PbTiO3	APS March Meeting Abstracts	article	—
2022	Fueling a Data-Driven Machine Learning Model for H3O+ and OH- Transport through Confined Aqueous Environments: A High-Throughput Order-N Framework …	APS March Meeting Abstracts	article	—
2022	Semi-Local Density Fingerprints for Machine Learning Molecular Properties, Intra-/Inter-molecular Interactions, and Chemical Reactions	APS March Meeting Abstracts	article	—
2022	Towards a Realistic Description of H3O+ and OH- Transport through Confined Environments using Machine Learning and an Order-N Framework for Condensed …	APS March Meeting Abstracts	article	—
2021	Designer Potential Energy Surfaces via Magnetic Interactions	Bulletin of the American Physical Society	article	—
2021	Towards an Accurate and Efficient Order- N Framework for Real-Space Condensed-Phase Hybrid Density Functional Theory	Bulletin of the American Physical Society	article	—
2021	NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts	Bulletin of the American Physical Society	article	—
2020	Exploring the quantum chemical space of small molecules: QM7-X database	Bulletin of the American Physical Society	article	—
2020	Improving the Scalability of Condensed-Phase Hybrid Density Functional Theory: Computation, Communication, and Load Balancing	Bulletin of the American Physical Society	article	—
2020	NENCI-2020: A Large Benchmark Non-Equilibrium Non-Covalent Interaction Database with Emphasis on the Repulsive Wall	Bulletin of the American Physical Society	article	—
2020	Exploiting Orbital Locality in Real Space to Enable Large-Scale Condensed-Phase Ab Initio Molecular Dynamics with Hybrid Density Functional Theory	Bulletin of the American Physical Society	article	—
2019	Enabling Large-Scale Isobaric-Isothermal Hybrid Density Functional Theory Simulations in the Condensed Phase	Bulletin of the American Physical Society	article	—
2019	Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory	Bulletin of the American Physical Society	article	—
2019	Quantum Chemistry Simulations for Dynamic Network Polymers	Bulletin of the American Physical Society	article	—
2018	QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization	Astrophysics Source Code Library	article	—
2018	Multipole polarizabilities at the linear response coupled cluster level	—	article	—
2018	Attacking the strong scaling limit in linear scaling hybrid density functional theory	—	article	—
2018	Multipole polarizabilities and dispersion coefficients for gas-and condensed-phase molecules and nanostructures	—	article	—
2018	Less is more: An unexpected structure-property relationship in furan-based sustainable polymers	—	article	—
2017	First-Principles Molecular Crystal Structure Prediction: The Importance of Collective van der Waals Interactions and Free Energies	Bulletin of the American Physical Society	article	—
2017	Non-Covalent Interactions and Thermal Effects in the Quest for Selective Atomic Layer Deposition	APS March Meeting Abstracts	article	—
2017	The Dipole Polarizability of a Condensed-Phase Water Molecule	APS	article	—
2017	Enabling Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics in Large-Scale Condensed-Phase Systems	Bulletin of the American Physical Society	article	—
2016	Why does hydronium diffuse faster than hydroxide in liquid water	Bulletin of the American Physical Society	article	—
2016	Local Structure in Ab Initio Liquid Water: Signatures of Amorphous Phases	APS March Meeting Abstracts	article	—
2016	Dispersion Interactions in High-Density Molecular Crystals	Bulletin of the American Physical Society	article	—
2016	The Dipole Polarizability of a Water Molecule in Liquid Water	APS March Meeting Abstracts	article	—
2016	The Connection between Diagrams and Electrodynamics in the Long-Range Dispersion Energy	Bulletin of the American Physical Society	article	—
2016	Large-Scale Hybrid Density Functional Theory Calculations in the Condensed-Phase: Ab Initio Molecular Dynamics in the Isobaric-Isothermal Ensemble	APS March Meeting Abstracts	article	—
2016	An Open Source Embedding Code for the Condensed Phase	Bulletin of the American Physical Society	article	—
2016	The Role of Anharmonicity and Nuclear Quantum Effects in the Pyridine Molecular Crystal: An ab initio Molecular Dynamics Study	APS March Meeting Abstracts	article	—
2016	The Dipole Polarizability of a Water Molecule \textit{in} Liquid Water	Bulletin of the American Physical Society	article	—
2015	Analytic energy gradients for range-separated many-body dispersion	—	article	—
2015	Farsightedness of the Correlation Energy in Polarizable Non-Metallic Nanostructures	Bulletin of the American Physical Society	article	—
2015	Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional	Bulletin of the American Physical Society	article	—
2015	Many-Body Dispersion Interactions in Molecular Materials	APS March Meeting Abstracts	article	—
2015	Enabling large-scale hybrid density functional theory calculations in condensed-phase systems	—	article	—
2015	Analytic gradients for many body dispersion interactions in condensed phase	—	article	—
2015	Microscopic structure, equilibrium density, and local environment in liquid water: A highly accurate ab initio path-integral molecular dynamics study	—	article	—
2014	Nuclear quantum effects in liquid water: A highly accurate ab initio path-integral molecular dynamics study	APS March Meeting Abstracts	article	—
2014	Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications	MPG.PuRe (Max Planck Society)	article	—
2014	The Structure, Density, and Local Environment Distribution in \emph{Ab Initio} Liquid Water	Bulletin of the American Physical Society	article	—
2014	Ab initio theory of X-ray emission spectral of liquid water	Bulletin of the American Physical Society	article	—
2014	Van der Waals Interactions in Pyridine and Pyridine-like Molecular Crystals: An \textit{ab initio} Molecular Dynamics Study	Bulletin of the American Physical Society	article	—
2014	Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional	Bulletin of the American Physical Society	article	—
2014	Predicting the anomalous density ordering between liquid water and ice using ab initio molecular dynamics	—	article	—
2013	Liquid water from first principles: The importance of exact exchange, dispersion interactions, and nuclear quantum effects	Bulletin of the American Physical Society	article	—
2013	Many-Body van der Waals Effects in Advanced Materials	Bulletin of the American Physical Society	article	—
2013	Local Environment Distribution in Ab Initio Liquid Water	Bulletin of the American Physical Society	article	—
2013	Many-body van der Waals interactions: Theory and applications	—	article	—
2013	Self-Consistent Density Functional Including Long-Range van der Waals Interactions	Bulletin of the American Physical Society	article	—
2013	Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions	Bulletin of the American Physical Society	article	—
2012	The Effect of van der Waals Interactions on the Structure of Liquid Water.	Bulletin of the American Physical Society	article	—
2012	{\it Ab-inito} liquid water with hybrid functionals and dispersion interactions	Bulletin of the American Physical Society	article	—
2012	The Role of Many-Body Dispersion Interactions in Molecular Crystal Polymorphism	Bulletin of the American Physical Society	article	—
2011	An Efficient Real-Space Implementation of the van der Waals Energy and Analytical Forces in Plane-Wave Ab Initio Molecular Dynamics	Bulletin of the American Physical Society	article	—
2011	Van der Waals interactions in complex materials: Beyond the pairwise approximation	Bulletin of the American Physical Society	article	—
2011	How do hybrid functionals, dispersion interactions and quantum nuclei affect the structure of liquid water?	Bulletin of the American Physical Society	article	—
2009	Local and canonical approximations in Moller-Plesset perturbation theory with applications to dispersion interactions	PhDT	article	—
2008	PHYS 537-Dual-basis methods: Cation-Pi effects in fullerene systems	—	article	—
2008	COMP 346-Efficient resolution-of-the-identity implementation of local scaled opposite spin second-order Moller-Plesset perturbation theory: A correlated look a…	—	article	—
2008	COMP 63-Dual-basis methods: Energies and derivatives with application to noncovalent interactions	—	article	—
2006	PHYS 563-Dual-basis methods for electronic structure theory	—	article	—
2006	PHYS 604-Local and canonical resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational ene…	—	article	—