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J. Reimers · SciRah

Researcher profile · Semantic Scholar

J. Reimers

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J. Reimers — researcher profile on SciRah

h-index: 57
Works: 303
Citations: 11K

Most-cited papers

Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride
Noah Mendelson, D. Chugh, J. Reimers, T. Cheng +13 more
2020Nature Materials426 citations Open access
Semantic Scholar
Single-photon emitters in hexagonal boron nitride: a review of progress
A. Sajid, Michael J. Ford, J. Reimers
2019Reports on progress in physics. Physical Society187 citations Open access
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Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation
A. Sajid, J. Reimers, Michael J. Ford
2018129 citations Open access
Semantic Scholar
Gold surfaces and nanoparticles are protected by Au(0)–thiyl species and are destroyed when Au(I)–thiolates form
J. Reimers, M. Ford, Arnab Halder, J. Ulstrup +1 more
2016Proceedings of the National Academy of Sciences of the United States of America127 citations Open access
Semantic Scholar
Assignment of the Q-Bands of the Chlorophylls: Coherence Loss via Qx − Qy Mixing
J. Reimers, Zheng‐Li Cai, R. Kobayashi, M. Rätsep +2 more
2013Scientific Reports123 citations Open access
Semantic Scholar
Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles
J. Reimers, M. Ford, S. Marcuccio, J. Ulstrup +1 more
2017112 citations Open access
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Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.
J. Reimers, A. Sajid, R. Kobayashi, M. Ford
2018Journal of Chemical Theory and Computation89 citations Open access
Semantic Scholar
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional
Mu-Sen Li, J. Reimers, M. Ford, R. Kobayashi +1 more
2021Journal of Computational Chemistry82 citations Open access
Semantic Scholar
Challenges facing an understanding of the nature of low-energy excited states in photosynthesis.
J. Reimers, M. Biczysko, D. Bruce, D. Coker +19 more
2016Biochimica et Biophysica Acta78 citations Open access
Semantic Scholar
Long-lived long-distance photochemically induced spin-polarized charge separation in β,β′-pyrrolic fused ferrocene-porphyrin-fullerene systems
Sai-Ho Lee, A. G. Larsen, K. Ohkubo, Zheng‐Li Cai +3 more
201277 citations
Semantic Scholar
Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries.
L. Goerigk, J. Reimers
2013Journal of Chemical Theory and Computation73 citations Open access
Semantic Scholar
Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal
Shi-Wei Yin, Lanlan Li, Yongmei Yang, J. Reimers
201271 citations
Semantic Scholar
Photoluminescence, photophysics, and photochemistry of the VB− defect in hexagonal boron nitride
J. Reimers, Jun Shen, M. Kianinia, C. Bradac +3 more
202063 citations Open access
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Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings
Shun-Bo Hu, Heng Gao, Yu-Ting Qi, Yong-Xue Tao +7 more
201759 citations
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A new fundamental type of conformational isomerism
Peter J. Canfield, Iain M. Blake, Zheng‐Li Cai, I. Luck +4 more
2018Nature Chemistry56 citations Open access
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Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.
L. Goerigk, C. Collyer, J. Reimers
2014Journal of Physical Chemistry B52 citations Open access
Semantic Scholar
Bioferroelectric Properties of Glycine Crystals.
P. Hu, Shun-Bo Hu, Yun-Di Huang, J. Reimers +4 more
2019Journal of Physical Chemistry Letters49 citations Open access
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Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride
A. Sajid, K. Thygesen, J. Reimers, M. Ford
2020Communications Physics46 citations Open access
Semantic Scholar
A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers
J. Reimers, Dwi Panduwinata, J. Visser, Yiing Chin +10 more
2015Proceedings of the National Academy of Sciences of the United States of America45 citations Open access
Semantic Scholar
Sulfur ligand mediated electrochemistry of gold surfaces and nanoparticles: What, how, and why
Qi-Jin Chi, M. Ford, Arnab Halder, N. Hush +2 more
201739 citations Open access
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Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.
J. Reimers, L. McKemmish, R. H. McKenzie, N. Hush
2015Physical Chemistry, Chemical Physics - PCCP39 citations Open access
Semantic Scholar
Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution.
J. Reimers, Zheng‐Li Cai
2012Physical Chemistry, Chemical Physics - PCCP38 citations
Semantic Scholar
van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6
S. Tawfik, J. Reimers, C. Stampfl, M. Ford
2018Journal of Physical Chemistry C37 citations Open access
Semantic Scholar
Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on au(111).
Jiawei Yan, Runhai Ouyang, P. S. Jensen, E. Ascic +7 more
2014Journal of the American Chemical Society30 citations Open access
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Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.
L. McKemmish, R. H. McKenzie, N. Hush, J. Reimers
2015Physical Chemistry, Chemical Physics - PCCP28 citations Open access
Semantic Scholar
van der Waals forces control ferroelectric–antiferroelectric ordering in CuInP2S6 and CuBiP2Se6 laminar materials
J. Reimers, S. Tawfik, M. Ford
2018Chemical Science26 citations Open access
Semantic Scholar
Faraday cage screening reveals intrinsic aspects of the van der Waals attraction
Mu-Sen Li, J. Reimers, J. Dobson, Tim Gould
2018Proceedings of the National Academy of Sciences of the United States of America25 citations Open access
Semantic Scholar
Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation.
C. Hansen, S. Blanksby, N. Chalyavi, E. Bieske +2 more
2015Journal of Chemical Physics25 citations Open access
Semantic Scholar
Molecular quantum cellular automata cell design trade-offs: latching vs. power dissipation.
E. Rahimi, J. Reimers
2018Physical Chemistry, Chemical Physics - PCCP24 citations
Semantic Scholar
Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOM
Tobias Kramer, M. Noack, J. Reimers, A. Reinefeld +2 more
2018Chemistry Physics24 citations Open access
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Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach.
T. Gera, Lipeng Chen, A. Eisfeld, J. Reimers +2 more
2023Journal of Chemical Physics23 citations Open access
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Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.
J. Reimers, L. McKemmish, R. H. McKenzie, N. Hush
2015Physical Chemistry, Chemical Physics - PCCP23 citations
Semantic Scholar
Covalent Linkages of Molecules and Proteins to Si-H Surfaces Formed by Disulfide Reduction.
Essam M. Dief, Y. B. Vogel, Chandramalika R. Peiris, A. L. Le Brun +4 more
2020Langmuir21 citations Open access
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justified : Comment on “ Consciousness in the Universe : A Review of the ‘ Orch OR ’ Theory ” by Hameroff and Penrose
J. Reimers, L. McKemmish, H. Ross, Mckenzie +2 more
201320 citations
Semantic Scholar
Q|R: quantum-based refinement.
Min Zheng, J. Reimers, Mark P. Waller, P. Afonine
2017Acta Crystallographica Section D: Structural Biology19 citations Open access
Semantic Scholar
Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation
Li-Kun Yang, Adam Grofe, J. Reimers, Jia-Li Gao
201918 citations Open access
Semantic Scholar
Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111).
Runhai Ouyang, Jiawei Yan, P. S. Jensen, E. Ascic +9 more
2015ChemPhysChem18 citations
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Polymorphism in porphyrin monolayers: the relation between adsorption configuration and molecular conformation.
Michiel J. J. Coenen, D. den Boer, F. Van den Bruele, T. Habets +10 more
2013Physical Chemistry, Chemical Physics - PCCP18 citations Open access
Semantic Scholar
From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs
J. Reimers, Dwi Panduwinata, J. Visser, Yiing Chin +10 more
201617 citations Open access
Semantic Scholar
Synthetically tuneable biomimetic artificial photosynthetic reaction centres that closely resemble the natural system in purple bacteria
Sai-Ho Lee, Iain M. Blake, A. G. Larsen, James A. McDonald +4 more
2016Chemical Science16 citations Open access
Semantic Scholar
Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
J. Reimers, M. Ford, L. Goerigk
201616 citations Open access
Semantic Scholar
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.
J. Reimers, L. McKemmish, R. H. McKenzie, N. Hush
2015Physical Chemistry, Chemical Physics - PCCP16 citations
Semantic Scholar
Solving the scalability issue in quantum-based refinement: Q|R#1.
Min Zheng, N. Moriarty, Yanting Xu, J. Reimers +2 more
2017Acta Crystallographica Section D: Structural Biology15 citations Open access
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Convergence of Defect Energetics Calculations
J. Reimers, A. Sajid, R. Kobayashi, M. Ford
202013 citations Open access
Semantic Scholar
Formation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature.
J. Reimers, Zheng‐Li Cai, R. Kobayashi, M. Rätsep +2 more
2014Physical Chemistry, Chemical Physics - PCCP11 citations
Semantic Scholar
Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a.
M. Rätsep, J. Linnanto, Renata Muru, M. Biczysko +2 more
2019Journal of Chemical Physics10 citations Open access
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Theoretical spectroscopy of the VNNB defect in hexagonal boron nitride
A. Sajid, J. Reimers, R. Kobayashi, M. Ford
2020Physical review B9 citations Open access
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Decomposition of Ferrocene on Pt(111) and Its Effect on Molecular Electronic Junctions
J. Reimers, Yin Wang, D. Kosov
2019Journal of Physical Chemistry C9 citations Open access
Semantic Scholar
An analytical data inversion method for Magnetic Circular Dichroism spectra dominated by the "B-term".
J. Reimers, E. Krausz
2014Physical Chemistry, Chemical Physics - PCCP8 citations
Semantic Scholar
First Steps Towards Quantum Refinement of Protein X-Ray Structures
L. Goerigk, Olle Falklöf, C. Collyer, J. Reimers
20128 citations
Semantic Scholar

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