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T

Timothy C. Berkelbach

flatiron institute

34H-index
197Paper Count
1.4WCitation Count
Published Papers 85
Publication Date
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Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-16
err0
PREAI
errCaitlin A. McCandler; Chatipat Lorpaiboon; Timothy C. Berkelbach; Jutta Rogal
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Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2026-01-01
err0
PREAI
errBystrom, Kyle; Berkelbach, Timothy C.
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Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
errOAAI
errLiang, Yu Hsuan; Zhang, Xing; Chan, Garnet Kin-Lic; Berkelbach, Timothy C.; Ye, Hong-Zhou
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Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-01-02
err0
errOAAI
errJasrasaria, Dipti; Mandal, Arkajit; Reichman, David R.; Berkelbach, Timothy C.
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errSave
Plasmon-Exciton Strong Coupling in Single-Molecule Junction Electroluminescence
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-12-04
err0
PREAI
errPaoletta, Angela L.; Hoffmann, Norah M.; Cheng, Daniel W.; York, Emma; Xu, Ding; Zhang, Boyuan; Delor, Milan; Berkelbach, Timothy C.; Venkataraman, Latha
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Periodic Local Coupled-Cluster Theory for Insulators and Metals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-10-08
err3
PREAI
errYe, Hong-Zhou; Berkelbach, Timothy C.
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Reaction Rate Theory for Electric Field Catalysis in Solution
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-09-05
err0
PREAI
errKundu, Sohang; Berkelbach, Timothy C.
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Nonperturbative simulation of anharmonic rattler dynamics in type-I clathrates with vibrational dynamical mean-field theory
errPHYSICAL REVIEW B
IF3.7
err2024-08-14
err1
errOAAI
errJasrasaria, Dipti; Berkelbach, Timothy C.
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Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-01
err2
PREAI
errZhang, Xing; Li, Chenghan; Ye, Hong-Zhou; Berkelbach, Timothy C.; Chan, Garnet Kin-Lic
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Theory of acoustic polarons in the two-dimensional SSH model applied to the layered superatomic semiconductor Re6Se8Cl2
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-05-24
err0
errOAAI
errShih, Petra; Berkelbach, Timothy C.
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errSave
Optical Properties of Defects in Solids via Quantum Embedding with Good Active Space Orbitals
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-02-13
err7
errOAAI
errLau, Bryan T. G.; Busemeyer, Brian; Berkelbach, Timothy C.
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errSave
Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-01-24
err7
errOAAI
errVo, Ethan A.; Wang, Xiao; Berkelbach, Timothy C.
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Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory
errFARADAY DISCUSSIONS
IF3.1
err2024-01-01
err5
errOAAI
errYe, Hong-Zhou; Berkelbach, Timothy C.
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errSave
Ligand field design enables quantum manipulation of spins in Ni2+ complexes
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err3
errOAAI
errWojnar, Michael K.; Kundu, Krishnendu; Kairalapova, Arailym; Wang, Xiaoling; Ozarowski, Andrew; Berkelbach, Timothy C.; Hill, Stephen; Freedman, Danna E.
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Stochastic and low-scaling techniques: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2024-01-01
err0
PREAI
errAlavi, Ali; Allen, Marcus; Atalar, Kemal; Berkelbach, Timothy C.; Booth, George H.; Burton, Hugh G. A.; Chan, Garnet Kin-Lic; Craciunescu, Luca; Danilov, Don; Dobrautz, Werner; Evangelista, Francesco A.; Filip, Maria-Andreea; Giner, Emmanuel; Greene-Diniz, Gabriel; Gruneis, Andreas; Guo, Yang; Harsha, Gaurav; Ibrahim, Basil; Kapil, Venkat; Kats, Daniel; Knowles, Peter J.; Lepetit, Marie-Bernadette; Liao, Ke; Li Manni, Giovanni; Loos, Pierre-Francois; Magnusson, Erika; Marie, Antoine; Mejuto-Zaera, Carlos; Neese, Frank; Nejad, Arman; Neufeld, Verena A.; Pernal, Katarzyna; Plasser, Felix; Prentice, Andrew W.; Ravindran, Visagan; Rehman, Umatur; Reiher, Markus; Schilling, Christian; Scuseria, Gustavo; Shee, James; Shi, Benjamin X.; Szenes, Kalman; Tew, David P.; Thom, Alex J. W.; Wang, Zikuan; Zgid, Dominika; Zhu, Andrew; Zwijnenburg, Martijn A.
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errSave
Stochastic and low-scaling techniques/extended systems: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2024-01-01
err0
PREAI
errAlavi, Ali; Atalar, Kemal; Berkelbach, Timothy C.; Booth, George H.; Chen, Ji; Danilov, Don; Dobrautz, Werner; Evangelista, Francesco A.; Harsha, Gaurav; Kapil, Venkat; Liao, Ke; Loos, Pierre-Francois; Nandipati, Krishna Reddy; Plasser, Felix; Prentice, Andrew W.; Reiher, Markus; Rubenstein, Brenda; Shi, Benjamin Xu; Thom, Alex J. W.; Wang, Zikuan; Mejuto-Zaera, Carlos; Zgid, Dominika; Zwijnenburg, Martijn A.
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errSave
Correlation in extended systems: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2024-01-01
err0
PREAI
errAlavi, Ali; Atalar, Kemal; Berkelbach, Timothy C.; Booth, George H.; Chan, Garnet Kin-Lic; Evangelista, Francesco A.; Goldzak, Tamar; Grueneis, Andreas; Harsha, Gaurav; Kapil, Venkat; Knowles, Peter; Lepetit, Marie-Bernadette; Liebert, Julia; Nejad, Arman; Neufeld, Verena A.; Novoa, Trinidad; Pernal, Katarzyna; Plasser, Felix; Rehman, Umatur; Shi, Benjamin X.; Tew, David P.; Wang, Zikuan; Mejuto-Zaera, Carlos; Zgid, Dominika; Zhu, Andrew; Zhu, Tianyu; Zwijnenburg, Martijn A.
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Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-19
err5
errOAAI
errKurian, Jo S.; Ye, Hong-Zhou; Mahajan, Ankit; Berkelbach, Timothy C.; Sharma, Sandeep
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Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-15
err2
errOAAI
errTran, Henry K.; Berkelbach, Timothy C.
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errSave
Interplay between Local Moment and Itinerant Magnetism in the Layered Metallic Antiferromagnet TaFe1.14Te3
errNANO LETTERS
IF9.1
err2023-11-07
err1
errOAAI
errHan, Sae Young; Telford, Evan J.; Kundu, Asish K.; Bintrim, Sylvia J.; Turkel, Simon; Wiscons, Ren A.; Zangiabadi, Amirali; Choi, Eun-Sang; Li, Tai-De; Steigerwald, Michael L.; Berkelbach, Timothy C.; Pasupathy, Abhay N.; Dean, Cory R.; Nuckolls, Colin; Roy, Xavier
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Research Directions

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Co-authors
Cooperation Journals
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Takashi Taniguchi
H-index: 198 · Papers: 5.5K
S
Steven G. Louie
H-index: 157 · Papers: 1.2K
F
Frank Neese
H-index: 141 · Papers: 977
J
James Hone
H-index: 137 · Papers: 956
G
Gustavo E. Scuseria
H-index: 125 · Papers: 748
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