Publications

430 rows, counting the CV or the Scholar profile
Export

Core

Profile fields

Catalogue

2026 Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory Sharon Hammes-Schiffer · Proceedings of the National Academy of Sciences 2026 Comparative simulations of conformational flexibility during radical transport in ribonucleotide reductase Sharon Hammes-Schiffer · Biochemistry 2026 Concerted proton-electron transfer minimizes substituent effects on adsorbed phthalocyanine electrocatalysis Sharon Hammes-Schiffer · Journal of the American Chemical Society 2026 Conformationally gated multisite proton-coupled electron transfer in the ribonucleotide reductase · subunit Sharon Hammes-Schiffer · Proceedings of the National Academy of Sciences 2026 Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation Sharon Hammes-Schiffer · The Journal of Chemical Physics 2026 Electrochemical proton-coupled electron transfer at a metal-semiconductor-solution interface Sharon Hammes-Schiffer · ACS Catalysis 2026 Error-mitigation enabled multicomponent quantum simulations beyond the Born-Oppenheimer approximation Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2026 Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework Sharon Hammes-Schiffer · The Journal of Chemical Physics 2026 Facet modulation of interfacial water structure tunes electrocatalytic hydrogen reaction kinetics Sharon Hammes-Schiffer · Journal of the American Chemical Society 2026 First hydration shell integrity: Key to protein stability Sharon Hammes-Schiffer · Journal of the American Chemical Society 0 2026 General expression for vibronic coupling in proton-coupled energy transfer Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2026 Initialization with a Fock state cavity mode in real-time nuclear-electronic orbital polariton dynamics Sharon Hammes-Schiffer · The Journal of Chemical Physics 2026 Nuclear·electronic orbital general rate theory: Predicting hydrogen kinetic isotope effects in the deep tunneling regime Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2026 Nuclear-electronic orbital method at scale: A two-stage hybrid-layout distributed Cholesky decomposition approach Sharon Hammes-Schiffer · APL Computational Physics 2026 Nuclear-electronic orbital quasiclassical trajectory method for vibrational spectroscopy Sharon Hammes-Schiffer · The Journal of Chemical Physics 2026 Nuclear-electronic orbital second-order coupled cluster for excited states Sharon Hammes-Schiffer · The Journal of Chemical Physics 2026 Nuclear-electronic quantum dynamics in a plasmonic nanocavity Sharon Hammes-Schiffer · ACS Photonics 2026 Protein·solvent interface controls proton-coupled reactivity in cryptochrome 4a Sharon Hammes-Schiffer · Journal of the American Chemical Society 2026 Proton-coupled electron and energy transfer in molecular triads Sharon Hammes-Schiffer · Accounts of Chemical Research 2026 Real-time nuclear·electronic orbital time-dependent density functional theory with a constrained traveling proton basis Sharon Hammes-Schiffer · The Journal of Chemical Physics 2025 Computing hydrogen tunneling splittings with nuclear-electronic orbital multireference configuration interaction Sharon Hammes-Schiffer · The Journal of Physical Chemistry Letters 2025 Consequences of Kramers-Kronig relations on Kleinman antisymmetric spectral observables: Chiral-specific sum-frequency generation spectroscopy Sharon Hammes-Schiffer · The Journal of Chemical Physics 0 2025 Drug binding disrupts chiral water structures in the DNA first hydration shell Sharon Hammes-Schiffer · Chemical Science 7 2025 Energy conservation in real-time nuclear-electronic orbital Ehrenfest dynamics Sharon Hammes-Schiffer · The Journal of Chemical Physics 2025 Explaining kinetic isotope effects in proton-coupled electron transfer reactions Sharon Hammes-Schiffer · Accounts of Chemical Research 69 2025 Hydrogen tunneling and conformational motions in nonadiabatic proton-coupled electron transfer between interfacial tyrosines in ribonucleotide reductase Sharon Hammes-Schiffer · Journal of the American Chemical Society 2025 Iridium polypyridyl carboxylates as excited-state PCET catalysts for the functionalization of unactivated C-H bonds Sharon Hammes-Schiffer · Journal of the American Chemical Society 18 2025 Isotope Effects for Water at Pt(111) Computed with Nuclear-Electronic Orbital Theory Sharon Hammes-Schiffer · The Journal of Physical Chemistry Letters 6 2025 Light-matter entanglement in real-time nuclear-electronic orbital polariton dynamics Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2025 Nuclear-electronic orbital multireference configuration interaction for ground and excited vibronic states and fundamental insights into multicomponent basis sets Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2025 Protein and solvent reorganization drives radical pair stability in avian cryptochrome 4a Sharon Hammes-Schiffer · Journal of the American Chemical Society 15 2025 Reliable pKa prediction through efficient incorporation of anharmonicity within the nuclear-electronic orbital framework Sharon Hammes-Schiffer · Journal of the American Chemical Society 2025 Simulating magnetic field-driven real-time quantum dynamics using London nuclear-electronic orbital approach Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2025 Simulation of vibronic strong coupling and cavity-modified hydrogen tunneling dynamics Sharon Hammes-Schiffer · The Journal of Chemical Physics 2025 Theoretical insight into proton-coupled energy transfer in an anthracene-phenol-pyridine triad Sharon Hammes-Schiffer · Journal of the American Chemical Society 2025 Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction Sharon Hammes-Schiffer · The Journal of Chemical Physics 2025 Triple excitations in nuclear-electronic orbital coupled cluster theory for multiple quantum protons Sharon Hammes-Schiffer · The Journal of Chemical Physics 2025 Tutorial on computing nonadiabatic proton-coupled electron transfer rate constants Sharon Hammes-Schiffer · The Journal of Chemical Physics 2024 A many-body perspective of nuclear quantum effects in aqueous clusters Sharon Hammes-Schiffer · The Journal of Physical Chemistry Letters 2024 Beyond the ‘Spine of Hydration’: Chiral SFG Spectroscopy Detects DNA First Hydration Shell and Base Pair Structures Sharon Hammes-Schiffer · The Journal of Chemical Physics 15 2024 Direct evidence for a sequential electron transfer·proton transfer mechanism in the PCET reduction of a metal hydroxide catalyst Sharon Hammes-Schiffer · Journal of the American Chemical Society 2024 Electro-inductive Effects and Molecular Polarizability for Vibrational Probes on Electrode Surfaces Sharon Hammes-Schiffer · The Journal of Physical Chemistry Letters 8 2024 Hydrogen on colloidal gold nanoparticles Sharon Hammes-Schiffer · Journal of the American Chemical Society 2024 Interfacial proton-coupled electron transfer via localized trap states on metal oxide surfaces Sharon Hammes-Schiffer · The Journal of Physical Chemistry C 2024 Lagrangian formulation of nuclear-electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems Sharon Hammes-Schiffer · The Journal of Chemical Physics 2024 Long-range electrostatic effects from intramolecular Lewis acid binding influence the redox properties of cobalt-porphyrin complexes Sharon Hammes-Schiffer · Chemical Science 14 2024 Measuring the electric fields of ions captured in crown ethers Sharon Hammes-Schiffer · The Journal of Physical Chemistry Letters 12 2024 Nonadiabatic hydrogen tunneling dynamics for multiple proton transfer processes with generalized nuclear-electronic orbital multistate density functional theory Sharon Hammes-Schiffer · Journal of Chemical Theory and Computation 2024 Nonadiabatic proton-coupled electron transfer at a graphitic surface immobilized cobalt porphyrin Sharon Hammes-Schiffer · ACS Catalysis 2024 Nuclear-electronic orbital time-dependent configuration interaction method Sharon Hammes-Schiffer · The Journal of Physical Chemistry Letters
Back to the list

2026 · article · journal

Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory

Proceedings of the National Academy of Sciences · Sharon Hammes-Schiffer

in CV
noneScholar citations
noneOpenAlex citations

From the CV

lines 1673–1675 · published

418. L. E. Smith, P. Settembri, A. Cucciari, L. Boeri, G. Profeta, and S. Hammes-Schiffer,·Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice withnuclear-electronic orbital theory,· Proc. Nat. Acad. Sci. USA 123, e2605545123 (2026).

Peer reviewed
yes
First author
Smith
Co-authors
L. E. Smith; P. Settembri; A. Cucciari; L. Boeri; G. Profeta; S. Hammes-Schiffer
Subfield
other
Method
none
Invited
none
Publisher
none
Reprint or translation
none
DOI
10.1073/pnas.2605545123

Where each field came from

FieldCVOpenAlexScholarCrossRef
title Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory (used)
year 2026 (used)
venue Proc. Nat. Acad. Sci. USAProceedings of the National Academy of Sciences (used)
kind article (used)
DOI 10.1073/pnas.2605545123 (used)
first author Smith (used)

The value in bold is the one the record uses.

How the records were joined

No decision recorded; a single record.