Timothy C Berkelbach
Academic
Totals
Coverage
Top venues 27 venues
The 8 holding the most of these works; 19 more hold at least one.
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 97 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 |
|---|---|---|---|---|
| 2014 | Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2 | Physical Review Letters | article | 3,341 |
| 2013 | Grains and grain boundaries in highly crystalline monolayer molybdenum disulfide | Nature Materials | article | 2,663 |
| 2018 | PySCF: the Python‐based simulations of chemistry framework | Wiley Interdisciplinary Reviews Computational Molecular Sci… | book | 2,521 |
| 2020 | Recent developments in the PySCF program package | The Journal of Chemical Physics | article | 1,696 |
| 2013 | Theory of neutral and charged excitons in monolayer transition metal dichalcogenides | Physical Review B | article | 1,275 |
| 2017 | Coulomb engineering of the bandgap and excitons in two-dimensional materials | Nature Communications | article | 1,001 |
| 2015 | Observation of biexcitons in monolayer WSe2 | Nature Physics | article | 895 |
| 2015 | Observation of excitonic Rydberg states in monolayer MoS2 and WS2 by photoluminescence excitation spectroscopy | Nano Letters | article | 529 |
| 2019 | Dielectric disorder in two-dimensional materials | Nature Nanotechnology | article | 480 |
| 2013 | Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange | The Journal of Chemical Physics | article | 480 |
| 2014 | Tailoring the electronic structure in bilayer molybdenum disulfide via interlayer twist | Nano Letters | article | 393 |
| 2013 | The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory | Accounts of Chemical Research | article | 393 |
| 2013 | Microscopic theory of singlet exciton fission. I. General formulation | The Journal of Chemical Physics | article | 336 |
| 2017 | Gaussian-based coupled-cluster theory for the ground-state and band structure of solids | Journal of Chemical Theory and Computation | article | 310 |
| 2009 | Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: A first-principles molecular dynamics study | Physical Review Letters | article | 271 |
| 2014 | Microscopic theory of singlet exciton fission. III. Crystalline pentacene | The Journal of Chemical Physics | article | 226 |
| 2014 | Length-dependent conductance of oligothiophenes | Journal of the American Chemical Society | article | 185 |
| 2014 | Multiphonon Relaxation Slows Singlet Fission in Crystalline Hexacene | Journal of the American Chemical Society | article | 158 |
| 2018 | Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors | Physical Review B | article | 154 |
| 2015 | Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo | Physical Review B | article | 136 |
| 2017 | Gaussian and plane-wave mixed density fitting for periodic systems | The Journal of Chemical Physics | article | 128 |
| 2016 | Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations | Physical Review B | article | 119 |
| 2023 | Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T… | Journal of Chemical Theory and Computation | article | 112 |
| 2018 | Optical and excitonic properties of atomically thin transition-metal dichalcogenides | Annual Review of Condensed Matter Physics | article | 107 |
| 2015 | Bright and dark singlet excitons via linear and two-photon spectroscopy in monolayer transition-metal dichalcogenides | Physical Review B | article | 107 |
| 2021 | Tunable Cr4+ Molecular Color Centers | Journal of the American Chemical Society | article | 106 |
| 2018 | On The Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation | Journal of Chemical Theory and Computation | article | 106 |
| 2020 | Excitons in solids from periodic equation-of-motion coupled-cluster theory | Journal of Chemical Theory and Computation | article | 101 |
| 2013 | Impact of molecular symmetry on single-molecule conductance | Journal of the American Chemical Society | article | 92 |
| 2020 | A unification of the Holstein polaron and dynamic disorder pictures of charge transport in organic crystals | Physical Review X | article | 91 |
| 2019 | Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study | The Journal of Physical Chemistry Letters | article | 91 |
| 2019 | Many-body simulation of two-dimensional electronic spectroscopy of excitons and trions in monolayer transition metal dichalcogenides | Nature Communications | article | 90 |
| 2012 | Reduced density matrix hybrid approach: An efficient and accurate method for adiabatic and non-adiabatic quantum dynamics | The Journal of Chemical Physics | article | 84 |
| 2012 | Reduced density matrix hybrid approach: Application to electronic energy transfer | The Journal of Chemical Physics | article | 84 |
| 2021 | Regional embedding enables high-level quantum chemistry for surface science | The Journal of Physical Chemistry Letters | article | 82 |
| 2021 | Full-frequency GW without frequency | The Journal of Chemical Physics | article | 81 |
| 2019 | Coupled-cluster impurity solvers for dynamical mean-field theory | Physical Review B | article | 81 |
| 2015 | Extending the applicability of Redfield theories into highly non-Markovian regimes | The Journal of Chemical Physics | article | 80 |
| 2017 | Linear and nonlinear spectroscopy from quantum master equations | The Journal of Chemical Physics | article | 76 |
| 2022 | Correlation-consistent Gaussian basis sets for solids made simple | Journal of Chemical Theory and Computation | article | 69 |
| 2019 | Vertex Corrections to the Polarizability Do Not Improve the GW Approximation for the Ionization Potential of Molecules | Journal of Chemical Theory and Computation | article | 61 |
| 2021 | Fast periodic Gaussian density fitting by range separation | The Journal of Chemical Physics | article | 53 |
| 2023 | Room-temperature wavelike exciton transport in a van der Waals superatomic semiconductor | Science | article | 49 |
| 2022 | Dark-exciton driven energy funneling into dielectric inhomogeneities in two-dimensional semiconductors | Nano Letters | article | 49 |
| 2024 | Periodic local coupled-cluster theory for insulators and metals | Journal of Chemical Theory and Computation | article | 46 |
| 2025 | Ab initio quantum many-body description of superconducting trends in the cuprates | Nature Communications | article | 44 |
| 2024 | Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory | Faraday Discussions | article | 42 |
| 2022 | Ground-state properties of metallic solids from ab initio coupled-cluster theory | The Journal of Physical Chemistry Letters | article | 42 |
| 2013 | Coherent quantum dynamics in donor–bridge–acceptor systems: beyond the hopping and super-exchange mechanisms | New Journal of Physics | article | 42 |
| 2018 | Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles | The Journal of Chemical Physics | article | 38 |
| 2022 | Full-frequency dynamical Bethe–Salpeter equation without frequency and a study of double excitations | The Journal of Chemical Physics | article | 37 |
| 2021 | Vibrational heat-bath configuration interaction | The Journal of Chemical Physics | article | 35 |
| 2011 | Quantum quench spectroscopy of a Luttinger liquid: Ultrarelativistic density wave dynamics due to fractionalization in an chain | Physical Review B | article | 35 |
| 2022 | Interfacial electric fields catalyze Ullmann coupling reactions on gold surfaces | Chemical Science | article | 34 |
| 2023 | Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations | Physical Review Letters | article | 33 |
| 2022 | Simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials | Journal of Chemical Theory and Computation | article | 32 |
| 2019 | Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration | Journal of Chemical Theory and Computation | article | 32 |
| 2021 | Absorption spectra of solids from periodic equation-of-motion coupled-cluster theory | Journal of Chemical Theory and Computation | article | 30 |
| 2024 | Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators | The Journal of Chemical Physics | article | 29 |
| 2019 | Large Band Edge Tunability in Colloidal Nanoplatelets | Nano Letters | article | 28 |
| 2022 | Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal | Journal of Chemical Theory and Computation | article | 27 |
| 2021 | Simulations of trions and biexcitons in layered hybrid organic-inorganic lead halide perovskites | Physical Review Letters | article | 27 |
| 2024 | Plasmon-exciton strong coupling in single-molecule junction electroluminescence | Journal of the American Chemical Society | article | 24 |
| 2021 | Improving MP2 bandgaps with low-scaling approximations to EOM-CCSD | The Journal of Chemical Physics | article | 22 |
| 2021 | Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches | The Journal of Chemical Physics | article | 22 |
| 2019 | Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities | Physical Review Letters | article | 22 |
| 2024 | Ligand field design enables quantum manipulation of spins in Ni2+ complexes | Chemical Science | article | 21 |
| 2023 | Mobile trions in electrically tunable 2D hybrid perovskites | Advanced Materials | article | 21 |
| 2022 | Linear free energy relationships in electrostatic catalysis | ACS Catalysis | article | 21 |
| 2017 | Electronic structure and dynamics of singlet fission in organic molecules and crystals | Advances in chemical physics | article | 21 |
| 2016 | On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics | The Journal of Chemical Physics | article | 21 |
| 2024 | Optical properties of defects in solids via quantum embedding with good active space orbitals | The Journal of Physical Chemistry C | article | 20 |
| 2023 | Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations | The Journal of Physical Chemistry A | article | 19 |
| 2021 | Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions | The Journal of Chemical Physics | article | 19 |
| 2023 | Excitons and their fine structure in lead halide perovskite nanocrystals from atomistic GW/BSE calculations | The Journal of Physical Chemistry C | article | 18 |
| 2023 | Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals? | The Journal of Physical Chemistry Letters | article | 18 |
| 2020 | Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states | Molecular Physics | article | 18 |
| 2020 | Improved fast randomized iteration approach to full configuration interaction | Journal of Chemical Theory and Computation | article | 18 |
| 2022 | Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2 | The Journal of Chemical Physics | article | 17 |
| 2020 | Special topic on dynamics of open quantum systems | The Journal of Chemical Physics | article | 17 |
| 2023 | Conductivity of an electron coupled to anharmonic phonons: Quantum-classical simulations and comparison of approximations | Physical Review B | article | 16 |
| 2024 | Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics | The Journal of Chemical Physics | article | 14 |
| 2026 | The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project | The Journal of Chemical Physics | article | 13 |
| 2009 | Modeling energy dependence of the inner-shell x-ray emission produced by femtosecond-pulse laser irradiation of xenon clusters | Physical Review E | article | 13 |
| 2024 | Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals | Journal of Chemical Theory and Computation | article | 12 |
| 2023 | Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals | The Journal of Chemical Physics | article | 12 |
| 2009 | Optimizing the switching function for nonequilibrium free-energy calculations: An on-the-fly approach | The Journal of Chemical Physics | article | 12 |
| 2025 | Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates | Physical Review B | article | 9 |
| 2024 | Reaction rate theory for electric field catalysis in solution | Journal of the American Chemical Society | article | 9 |
| 2024 | Nonperturbative simulation of anharmonic rattler dynamics in type-I clathrates with vibrational dynamical mean-field theory | Physical Review B | article | 9 |
| 2023 | Understanding and eliminating spurious modes in variational Monte Carlo using collective variables | Physical Review Research | article | 9 |
| 2022 | Anharmonic lattice dynamics from vibrational dynamical mean-field theory | Physical Review B | article | 9 |
| 2021 | Polytypism, anisotropic transport, and weyl nodes in the van der Waals Metal TaFeTe4 | Journal of the American Chemical Society | article | 9 |
| 2020 | Ab Initio Linear and Pump–Probe Spectroscopy of Excitons in Molecular Crystals | The Journal of Physical Chemistry Letters | article | 9 |
| 2025 | Simulating anharmonic vibrational polaritons beyond the long wavelength approximation | The Journal of Chemical Physics | article | 8 |
| 2022 | Approximating matrix eigenvalues by subspace iteration with repeated random sparsification | — | article | 8 |
| 2020 | Quantum plasmons and intraband excitons in doped nanoparticles: Insights from quantum chemistry | The Journal of Chemical Physics | article | 8 |