AD=(Int Ctr Quantum & Mol Struct) (2014-current)
Annual Papers Published Annual citations
Annual Papers PublishedAnnual citations

Jeff¡¯s guess at data for SHU publications during ICQMS lifetime 2015 ¨C 2018
Total publications
Top field specific journals
Top journals and articles
High-impact journals
SHU corresp. author
Jeff Reimers

High impact journals:
Other SHU
Nature Chemistry
Nature Reviews Chemistry

Top journal (corresponding author):

2018: Nature:  1 (Mark Waller);   Science:  1  (Shixun Cao);  Nature Chemistry: 1  (Jeffrey Reimers);  PNAS: 1  (Jeffrey Reimers);  Phys.Rev.Lett: 1 (Wei Ren); 
2017: Nature Reviews Chemistry: 1 (Jeffrey Reimers); 
2016: PNAS: 1  (Jeffrey Reimers);  Chemical Science: 1  (Jeffrey Reimers); 
2015: PNAS: 1  (Jeffrey Reimers); 
2014: JACS: 1  (Jeffrey Reimers); 

ICQMS articles in other top journals (11):
PRL: 2
Chem Sci: 2
Carbon: 2
Adv. Mat.: 1
Adv. Funct. Mat.: 1
Nano Lett: 1

ICQMS articles in high quality field specific journals (61):
2D Mat.: 2
JPC-Letters: 1
Nanoscale: 1
Small: 1
PRB: 14
Acta. Cryst. D: 3
PCCP: 11
Sci. Rep.: 10
JPC-C: 4
Langmuir: 1
BBA: 1
JCP: 3
P.R. App: 1
ACS Central Sci: 1
JPC-A: 2
Inorg Chem: 1
RSC-Advances: 2
JPC-B: 1
AIP-Advances: 1

Research area
Research journals
Most active


[163] Li M, Reimers J R, Dobson J F, et al. Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction. PNAS accepted. doi: click link (2018)

[162] Gao H, Kim Y, Venderbos J W F, et al. Dirac-Weyl Semimetal: Coexistence of Dirac and Weyl Fermions in Polar Hexagonal ABC Crystals. Phys. Rev. Lett. 121, 106404, doi: click link (2018)

[161] Li X, Bamba M, Yuan N, Shixun Cao et al. Observation of Dicke cooperativity in magnetic interactions. Science, 2018, 361(6404): 794-797, doi: click link (2018)

[160] Segler, M. H. S., Preuss, M. & Waller, M. P. Planning chemical syntheses with deep neural networks and symbolic AI. Nature 555, 604-+, doi: click link (2018).

[159] Peter J. Canfield, Jeffrey R. Reimers et al. A new fundamental type of conformational isomerism. Nature Chemistry volume 10, pages615¨C624, doi: click link (2018)

[158] Zheng, M. & Waller, M. P. Yoink: An Interaction-Based Partitioning API. Journal of Computational Chemistry 39, 799-806, doi: click link (2018).

[157] Guo L, Liu Y K, Gao G Y, et al. Extreme magnetoresistance and SdH oscillation in compensated semimetals of NbSb2 single crystals. Journal of Applied Physics, 2018, 123(15): 155103. doi: click link (2018)

[156] Zhu T, Wu C, Song J, et al. Polarization effect within a protein crystal: A molecular dynamics simulation study. Chemical Physics Letters, 2018. doi: click link (2018)

[155] Liebschner D, Afonine P V, Moriarty N W, et al. Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition. Acta Crystallographica Section D, 2018, 74(8): 800-813. doi: click link (2018)

[154] Guo-Dong Z, Ya-Li Y, Wei R. Recent progress of improper ferroelectricity in perovskite oxides. ACTA PHYSICA SINICA, 2018, 67(15). doi: click link (2018)

[153] Degli Esposti C, Dore L, Puzzarini C, et al. Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states. Astronomy & Astrophysics, 2018, 615: A176. doi: click link (2018)

[152] Zheng, H. et al. Insight into the Contribution of Isolated Mesopore on Diffusion in Hierarchical Zeolites: The Effect of Temperature. Industrial & Engineering Chemistry Research 57, 5453-5463, doi: click link (2018).

[151] Tesch, J. et al. The graphene/n-Ge(110) interface: structure, doping, and electronic properties. Nanoscale 10, 6088-6098, doi: click link (2018).

[150] Shi, X. & Reimers, J. R. Understanding non-linear effects from Hill-type dynamics with application to decoding of p53 signaling. Scientific Reports 8, doi: click link (2018).

[149] Xia S, Wang Y, Liu Y, et al. Ultrathin MoS2 nanosheets tightly anchoring onto nitrogen-doped graphene for enhanced lithium storage properties. Chemical Engineering Journal, 2018, 332: 431-439. doi: click link (2018)

[148] Segler M H S, Kogej T, Tyrchan C, et al. Generating focused molecule libraries for drug discovery with recurrent neural networks. ACS central science, 2017, 4(1): 120-131. doi: click link (2018)

[147] Rahimi E, Reimers J R. Molecular Quantum Cellular Automata Cell Design Trade-offs: Latching vs Power Dissipation. Physical Chemistry Chemical Physics, 2018. doi: click link (2018)

[146] Chattopadhyay A, Zheng M, Waller M P, et al. A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories. Journal of chemical theory and computation, 2018. doi: click link (2018)

[145] Gao W, Xia W, Wu Y, et al. Quasiparticle band structures of CuCl, CuBr, AgCl, and AgBr: The extreme case. Physical Review B, 2018, 98(4): 045108. doi: click link (2018)

[144] Cao Y, Xu K, Yang Y, et al. High-quality single crystal growth and magnetic property of Mn4Ta2O9. Journal of Crystal Growth, 2018, 492: 35-38. doi: click link (2018)

[143] Terwilliger T C, Sobolev O V, Afonine P V, et al. Automated map sharpening by maximization of detail and connectivity. Acta Crystallographica Section D: Structural Biology, 2018, 74(6). doi: click link (2018)

[142] Afonine P V, Poon B K, Read R J, et al. Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Crystallographica Section D: Structural Biology, 2018, 74(6). doi: click link (2018)

[141] Zheng M, Waller M P. Yoink: An interaction©\based partitioning API. Journal of computational chemistry, 2018, 39(13): 799-806. doi: click link (2018)

[140] Wan W J, Ren W, Meng X R, et al. Improvement of Nickel-Stanogermanide Contact Properties by Platinum Interlayer. Chinese Physics Letters, 2018, 35(5): 056802. doi: click link (2018)

[139] Yang Y, Xu B, Xu C, et al. Understanding and revisiting the most complex perovskite system via atomistic simulations. Physical Review B, 2018, 97(17): 174106. doi: click link (2018)

[138] Ve?ron A C, Linden A, Leclaire N A, et al. One-Dimensional Organic¨CInorganic Hybrid Perovskite Incorporating Near-Infrared-Absorbing Cyanine Cations. The journal of physical chemistry letters, 2018, 9(9): 2438-2442. doi: click link (2018)

[137] Li Z, Cao Y M, Wang Y, et al. Enhancing the magnetoelectric coupling of Co 4 Nb 2 O 9 [100] by substituting Mg for Co. Frontiers of Physics, 2018, 13(5): 137503. doi: click link (2018)

[136] Afonine P V, Klaholz B P, Moriarty N W, et al. New tools for the analysis and validation of cryo©\EM maps and atomic models. Acta Crystallographica Section D, 2018, 74(9): 814-840. doi: click link (2018)

[135] Xie Y, Chen M, Wu Z, et al. Two-Dimensional Photogalvanic Spin-Battery. Physical Review Applied, 2018, 10(3): 034005. doi: click link (2018)

[134] Sajid, A., Reimers, J. R. & Ford, M. J. Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation. Physical Review B 97, doi: click link (2018).

[133] Reimers, J. R., Sajid, A., Kobayashi, R. & Ford, M. J. Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride. Journal of Chemical Theory and Computation 14, 1602-1613, doi: click link (2018).

[132] Reimers, J. R. How Equilibrium Gets Mimicked During Kinetic and Thermodynamic Control in Porphyrin and Phthalocyanine Self-Assembled Monolayers. Langmuir 34, 18-22, doi: click link (2018).

[131] Oeffner, R. D. et al. On the application of the expected log-likelihood gain to decision making in molecular replacement. Acta Crystallographica Section D-Structural Biology 74, 245-255, doi: click link (2018).

[130] McAnanama-Brereton, S. & Waller, M. P. Rational Density Functional Selection Using Game Theory. Journal of Chemical Information and Modeling 58, 61-67, doi: click link (2018).

[129] Li, J., Ruan, L., Wu, Z., Zhang, G. & Wang, Y. All-phosphorus flexible devices with non-collinear electrodes: a first principles study. Physical Chemistry Chemical Physics 20, 7167-7172, doi: click link (2018).

[128] Jiang, Z., Biczysko, M. & Moriarty, N. W. Accurate geometries for "Mountain pass" regions of the Ramachandran plot using quantum chemical calculations. Proteins-Structure Function and Bioinformatics 86, 273-278, doi: click link (2018).

[127] Huang, P. et al. Negative magnetization and zero-field cooled exchange bias effect in Eu0.9Pr0.1CrO3 ceramics. Physica B-Condensed Matter 530, 95-100, doi: click link (2018).

[126] Guo, L. et al. Extreme magnetoresistance and SdH oscillation in compensated semimetals of NbSb2 single crystals. Journal of Applied Physics 123, doi: click link (2018).

[125] Deng, G. et al. Spin dynamics and magnetoelectric coupling mechanism of Co4Nb2O9. Physical Review B 97, doi: click link (2018).

[124] Chu, F. et al. A highly polarization sensitive antimonene photodetector with a broadband photoresponse and strong anisotropy. Journal of Materials Chemistry C 6, 2509-2514, doi: click link (2018).

[123] Chen, C., Fang, L., Zhang, J., Zhao, G. & Ren, W. Thickness Control of the Spin-Polarized Two-Dimensional Electron Gas in LaAlO3/BaTiO3 Superlattices. Scientific Reports 8, doi: click link (2018).

[122] Biczysko, M., Bloino, J. & Puzzarini, C. Computational challenges in Astrochemistry. Wiley Interdisciplinary Reviews-Computational Molecular Science 8, doi: click link (2018).

[121] Zhou, Z. et al. Ultrafast Excited-State Dynamics of Cytosine Aza-Derivative and Analogues. Journal of Physical Chemistry A 121, 2780-2789, doi: click link (2017).

[120] Zhou, W. et al. Lattice dynamics in monolayer and few-layer SnSe2. Physical Review B 96, doi: click link (2017).

[119] Zhou, W. et al. Lattice dynamics of Dirac node-line semimetal ZrSiS. Physical Review B 96, doi: click link (2017).

[118] Zheng, M. & Waller, M. P. ChemPreview: an augmented reality-based molecular interface. Journal of Molecular Graphics & Modelling 73, 18-23, doi: click link (2017).

[117] Zheng, M., Reimers, J. R., Waller, M. P. & Afonine, P. V. Q vertical bar R: quantum-based refinement. Acta Crystallographica Section D-Structural Biology 73, 45-52, doi: click link (2017).

[116] Zheng, M. et al. Solving the scalability issue in quantum-based refinement: Q|R#1. Acta Crystallographica Section D-Structural Biology 73, 1020-1028, doi: click link (2017).

[115] Zhao, S. et al. Carbon-rich superhard ruthenium carbides from first-principles. Materials & Design 117, 353-362, doi: click link (2017).

[114] Zhai, D. et al. A first-principles evaluation of the stability, accessibility, and strength of Bronsted acid sites in zeolites. Journal of Catalysis 352, 627-637, doi: click link (2017).

[113] Yang, Y. et al. First-principles study of Ga-vacancy induced magnetism in beta-Ga2O3. Physical Chemistry Chemical Physics 19