AD=(Int Ctr Quantum & Mol Struct) (2014-current)

Annual Papers Published Annual citations



Simply Count

Nature:  1; Science:  1; Nature Chemistry: 1;  Nature Reviews Chemistry: 1; Phys.Rev.Lett: 2; Adv.Mater: 1;  Adv.Func.Mater: 3;  PNAS:  2; Nano Letter: 1;  Carbon: 2; 2D Mater: 1; JACS: 1; JPCL: 1; Nanoscale: 2;  Small: 1;PRB: 11



Published

[144] 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)

[143] 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)

[142] Peter J. Canfield, Jeffrey R. Reimers et al. A new fundamental type of conformational isomerism. Nature Chemistry volume 10, pages615–624, doi: click link (2018)

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

[140] 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).

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

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

[137] 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).

[136] 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).

[135] Segler, M. H. S., Kogej, T., Tyrchan, C. & Waller, M. P. Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks. Acs Central Science 4, 120-131, 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, 28928-28935, doi: click link (2017).

[112] Yang, Y. et al. Improper ferroelectricity at antiferromagnetic domain walls of perovskite oxides. Physical Review B 96, doi: click link (2017).

[111] Yang, Y. et al. Doping induced dimensionality reduction of the magnetic order in DyFe1-xInxO3. Journal of Alloys and Compounds 695, 1699-1705, doi: click link (2017).

[110] Yang, J. & Waller, M. P. A hybrid dimer swarm optimizer. Computational and Theoretical Chemistry 1102, 98-104, doi: click link (2017).

[109] Yan, Y. et al. Optimum electronic structures for high thermoelectric figure of merit within several isotropic elastic scattering models. Scientific Reports 7, doi: click link (2017).

[108] Xu, K. et al. Hetero-seed and hetero-feed single crystal growth of SmxDy1-xFeO3 perovskites based on optical floating zone method. Journal of Crystal Growth 467, 111-115, doi: click link (2017).

[107] Xiang, M. et al. Temperature and Magnetic Field-Induced Spin Reorientation in Rare-Earth Perovskite ErFe0.75Cr0.25O3. Journal of Superconductivity and Novel Magnetism 30, 2791-2796, doi: click link (2017).

[106] Wu, Y., Xia, W., Gao, W., Ren, W. & Zhang, P. Engineering the Near-Edge Electronic Structure of SnSe through Strains. Physical Review Applied 8, doi: click link (2017).

[105] Thompson, K. M. et al. Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium. Journal of Chemical Physics 147, doi: click link (2017).

[104] Tang, Y.-Y. et al. Brilliant triboluminescence in a potential organic-inorganic hybrid ferroelectric:"> click link (Ph3PO)(2)MnBr2. Inorganic Chemistry Frontiers 4, 154-159, doi: click link (2017).

[103] Tang, G., Yang, C., Stroppa, A., Fang, D. & Hong, J. Revealing the role of thiocyanate anion in layered hybrid halide perovskite"> click link (CH3NH3)(2)Pb(SCN)(2)I-2. Journal of Chemical Physics 146, doi: click link (2017).

[102] Sharma, P., Saxena, P., Kumar, A. & Varshney, D. Structural and multiferroic properties of Bi0.885Sm0.115FeO3. Journal of Alloys and Compounds 706, 609-615, doi: click link (2017).

[101] Segler, M. H. S. & Waller, M. P. Modelling Chemical Reasoning to Predict and Invent Reactions. Chemistry-a European Journal 23, 6118-6128, doi: click link (2017).

[100] Segler, M. H. S. & Waller, M. P. Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction. Chemistry-a European Journal 23, 5966-5971, doi: click link (2017).

[99] Ryan, D. H. et al. A Single-Crystal Mossbauer Study of Spin Reorientations in the Multi-Ferroic HoFeO3. Ieee Transactions on Magnetics 53, doi: click link (2017).

[98] Reimers, J. R. & Hush, N. S. Relating transition-state spectroscopy to standard chemical spectroscopic processes. Chemical Physics Letters 683, 467-477, doi: click link (2017).

[97] Reimers, J. R. & Hush, N. S. The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer. Russian Journal of Electrochemistry 53, 1042-1053, doi: click link (2017).

[96] Reimers, J. R., Ford, M. J., Marcuccio, S. M., Ulstrup, J. & Hush, N. S. Competition of van der Waals and chemical forces on gold-sulfur surfaces and nanoparticles. Nature Reviews Chemistry 1, doi: click link (2017).

[95] Qin, X. et al. Origins of Dirac cone formation in AB(3) and A(3)B"> click link (A, B = C, Si, and Ge) binary monolayers. Scientific Reports 7, doi: click link (2017).

[94] Qin, G. et al. Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study. Iucrj 4, 506-511, doi: click link (2017).

[93] Puzzarini, C., Biczysko, M., Peterson, K. A., Francisco, J. S. & Linguerri, R. Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification. Journal of Chemical Physics 147, doi: click link (2017).

[92] Palmer, M. H. et al. A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene. Journal of Chemical Physics 146, doi: click link (2017).

[91] Palmer, M. H. et al. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. Journal of Chemical Physics 146, doi: click link (2017).

[90] Palmer, M. H., Biczysko, M., Peterson, K. A., Stapleton, C. S. & Wells, S. P. Structural and Vibrational Properties of lodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study. Journal of Physical Chemistry A 121, 7917-7924, doi: click link (2017).

[89] Nandi, S., McAnanama-Brereton, S. R., Waller, M. P. & Anoop, A. A tabu-search based strategy for modeling molecular aggregates and binary reactions. Computational and Theoretical Chemistry 1111, 69-81, doi: click link (2017).

[88] Mohanta, S. K. et al. First principles electronic structure and magnetic properties of inverse Heusler alloys X(2)YZ(X=Cr; Y=Co, Ni; Z=Al, Ga, In, Si, Ge, Sn, Sb). Journal of Magnetism and Magnetic Materials 430, 65-69, doi: click link (2017).

[87] Ma, P. et al. Fast fabrication of TiO2 hard stamps for nanoimprint lithography. Materials Research Bulletin 90, 253-259, doi: click link (2017).

[86] Liu, Q. et al. 86 mV/dec subthreshold swing of back-gated MoS2 FET on SiO2. Journal of Infrared and Millimeter Waves 36, 543-549, doi: click link (2017).

[85] Li, Z.-G. et al. Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells. Acta Physico-Chimica Sinica 33, 1789-1795, doi: click link (2017).

[84] Kobayashi, R., Amos, R. & Collins, M. A. Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach. Journal of Physical Chemistry A 121, 334-341, doi: click link (2017).

[83] Kennedy, B. J. et al. Low-temperature structure and the ferroelectric phase transitions in the CdTiO3 perovskite. Physical Review B 96, doi: click link (2017).

[82] Kang, J. et al. Spin-reorientation magnetic transitions in Mn-doped SmFeO3. Iucrj 4, 598-603, doi: click link (2017).

[81] Jia, F. et al. Structural properties and strain engineering of a BeB2 monolayer from first-principles. Rsc Advances 7, 38410-38414, doi: click link (2017).

[80] Hu, S. et al. Ferroelectric polarization of hydroxyapatite from density functional theory. Rsc Advances 7, 21375-21379, doi: click link (2017).

[79] Hu, S. et al. Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings. Journal of Physical Chemistry C 121, 23045-23054, doi: click link (2017).

[78] Garcia-Fernandez, A. et al. Phase Transition, Dielectric Properties, and Ionic Transport in the"> click link (CH3)(2)NH2 PbI3 Organic-Inorganic Hybrid with 2H-Hexagonal Perovskite Structure. Inorganic Chemistry 56, 4918-4927, doi: click link (2017).

[77] Ferbinteanu, M. et al. On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu-Ln"> click link (Ln = Gd, Tb, Lu) Binuclear Complexes. Inorganic Chemistry 56, 9474-9485, doi: click link (2017).

[76] Fan, F.-R. et al. Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite. Journal of the American Chemical Society 139, 12883-12886, doi: click link (2017).

[75] Chi, Q. et al. Sulfur ligand mediated electrochemistry of gold surfaces and nanoparticles: What, how, and why. Current Opinion in Electrochemistry 1, 7-15, doi: click link (2017).

[74] Chi, B., Liu, Y., Li, X., Qin, X. & Zhao, X. Exceptional ring topology makes diamond allotropes as light-weight superhard materials. Diamond and Related Materials 80, 140-146, doi: click link (2017).

[73] Cao, Y. et al. Single crystal growth of Mn4Nb2O9 and its structure-magnetic coupling. Rsc Advances 7, 13846-13850, doi: click link (2017).

[72] Cao, Y. et al. Nonlinear magnetoelectric effect in paraelectric state of Co4Nb2O9 single crystal. Scientific Reports 7, doi: click link (2017).

[71] Zuo, J., Li, Y., Guo, H. & Xie, D. Rate Coefficients of the HCl plus OH -> Cl + H2O Reaction from Ring Polymer Molecular Dynamics. Journal of Physical Chemistry A 120, 3433-3440, doi: click link (2016).

[70] Zhou, Y., Wang, S., Li, Y. & Zhang, Y. in Computational Approaches for Studying Enzyme Mechanism, Pt A Vol. 577 Methods in Enzymology"> click link (ed G. A. Voth) 105-118"> click link (2016).

[69] Zhou, W. et al. Ultraviolet Raman spectra of double-resonant modes of graphene. Carbon 101, 235-238, doi: click link (2016).

[68] Zhao, W.-P. et al. Lone-Pair-Electron-Driven Ionic Displacements in a Ferroelectric Metal-Organic Hybrid. Inorganic Chemistry 55, 10337-10342, doi: click link (2016).

[67] Yang, Y. et al. A self-triggered picoinjector in microfluidics. Aip Advances 6, doi: click link (2016).

[66] Yan, Y. et al. Optimizing the Dopant and Carrier Concentration of Ca5Al2Sb6 for High Thermoelectric Efficiency. Scientific Reports 6, doi: click link (2016).

[65] Wang, X. et al. Influences of fluorine on microphase separation in fluorinated polyurethanes. Polymer 98, 311-319, doi: click link (2016).

[64] Wang, J. et al. Periodic molybdenum disc array for light trapping in amorphous silicon layer. Aip Advances 6, doi: click link (2016).

[63] Wang, G. et al. Temperature-induced spin reorientation and magnetization jump of rare-earth orthoferrite Ho0.5Pr0.5FeO3 single crystal. Journal of Alloys and Compounds 674, 300-304, doi: click link (2016).

[62] Sun, Y. et al. Hydrostatic pressure driven spin, volume and band gap collapses in SmFeO3: a GGA + U study. Philosophical Magazine 96, 1613-1622, doi: click link (2016).

[61] Stroppa, A. et al. Analogies between Jahn-Teller and Rashba spin physics. International Journal of Quantum Chemistry 116, 1442-1450, doi: click link (2016).

[60] Reimers, J. R., Ford, M. J., Halder, A., Ulstrup, J. & Hush, N. S. Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates form. Proceedings of the National Academy of Sciences of the United States of America 113, E1424-E1433, doi: click link (2016).

[59] Reimers, J. R., Ford, M. J. & Goerigk, L. 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. Molecular Simulation 42, 494-510, doi: click link (2016).

[58] Reimers, J. R. et al. Challenges facing an understanding of the nature of low-energy excited states in photosynthesis. Biochimica Et Biophysica Acta-Bioenergetics 1857, 1627-1640, doi: click link (2016).

[57] Reimers, J. R. Putting David Craig's Legacy to Work in Nanotechnology and Biotechnology. Australian Journal of Chemistry 69, 1331-1359, doi: click link (2016).

[56] Qin, X., Liu, Y., Chi, B., Zhao, X. & Li, X. Origins of Dirac cones and parity dependent electronic structures of alpha-graphyne derivatives and silagraphynes. Nanoscale 8, 15223-15232, doi: click link (2016).

[55] Palmer, M. H. et al. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. Journal of Chemical Physics 144, doi: click link (2016).

[54] Palmer, M. H. et al. Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene. Journal of Chemical Physics 144, doi: click link (2016).

[53] Liu, G., Sun, H. Y., Zhou, J., Li, Q. F. & Wan, X.-G."> click link (F)irst-principles study of lattice thermal conductivity of Td-WTe2. New Journal of Physics 18, doi: click link (2016).

[52] Li, X. et al. in 2016 Conference on Lasers and Electro-Optics Conference on Lasers and Electro-Optics "> click link (2016).

[51] Lee, S.-H. et al. Synthetically tuneable biomimetic artificial photosynthetic reaction centres that closely resemble the natural system in purple bacteria. Chemical Science 7, 6534-6550, doi: click link (2016).

[50] Jain, P. et al. Switchable electric polarization and ferroelectric domains in a metal-organic-framework. Npj Quantum Materials 1, doi: click link (2016).

[49] Huang, H., Zhang, D., Gao, Y., Ren, W. & Ting, C. S. Tunneling interstitial impurity in iron-chalcogenide-based superconductors. Physical Review B 93, doi: click link (2016).

[48] Hong, F. et al. Global structure search and physical properties of Os2C. Journal of Physics-Condensed Matter 28, doi: click link (2016).

[47] Hodecker, M., Biczysko, M., Dreuw, A. & Barone, V. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects. Journal of Chemical Theory and Computation 12, 2820-2833, doi: click link (2016).

[46] He, H. et al. Phonon instability and pressure-induced isostructural semiconductor-semimetal transition of monoclinic VO2. Physical Review B 94, doi: click link (2016).

[45] Ge, X. et al. Lanthanide"> click link (Gd3+ and Yb3+) functionalized gold nanoparticles for in vivo imaging and therapy. Biomaterials 108, 35-43, doi: click link (2016).

[44] Gao, W., Xia, W., Gao, X. & Zhang, P. Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions. Scientific Reports 6, doi: click link (2016).

[43] Gao, W. et al. On the applicability of hybrid functionals for predicting fundamental properties of metals. Solid State Communications 234, 10-13, doi: click link (2016).

[42] Fornaro, T., Biczysko, M., Bloino, J. & Barone, V. Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases. Physical Chemistry Chemical Physics 18, 8479-8490, doi: click link (2016).

[41] Chi, B.-Q. et al. Density functional theory study of structure stability and electronic structures of beta graphyne derivatives. Acta Physica Sinica 65, doi: click link (2016).

[40] Chen, X. et al. Probing the electronic states and impurity effects in black phosphorus vertical heterostructures. 2d Materials 3, doi: click link (2016).

[39] Cao, Y. et al. Magnetic phase transition and giant anisotropic magnetic entropy change in TbFeO3 single crystal. Journal of Applied Physics 119, doi: click link (2016).

[38] Cao, S. et al. Tuning the Weak Ferromagnetic States in Dysprosium Orthoferrite. Scientific Reports 6, doi: click link (2016).

[37] Bloino, J., Baiardi, A. & Biczysko, M. Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview. International Journal of Quantum Chemistry 116, 1543-1574, doi: click link (2016).

[36] Bai, M., Lu, D., Li, Y. & Li, J. Ring-polymer molecular dynamical calculations for the F plus HCl -> HF plus Cl reaction on the ground 1(2)A ' potential energy surface. Physical Chemistry Chemical Physics 18, 32031-32041, doi: click link (2016).

[35] Arseneau, D. J. et al. Rate Coefficient for the He-4 mu + CH4 Reaction at 500 K: Comparison between Theory and Experiment. Journal of Physical Chemistry B 120, 1641-1648, doi: click link (2016).

[34] Zhao, W. et al. Spin reorientation transition in dysprosium-samarium orthoferrite single crystals. Physical Review B 91, doi: click link (2015).

[33] Zhang, J. et al. Diamond nanowires with nitrogen vacancy under a transverse electric field. Physical Review B 91, doi: click link (2015).

[32] Zhang, H. et al. Stabilisation of Fe2O3-rich Perovskite Nanophase in Epitaxial Rare-earth Doped BiFeO3 Films. Scientific Reports 5, doi: click link (2015).

[31] Xue, H.-B., Nie, Y.-H. & Ren, W. Negative differential conductance and super-Poissonian shot noise in a single quantum dot coupled to two noncollinear polarized ferromagnetic leads. European Physical Journal B 88, doi: click link (2015).

[30] Xue, H.-B., Nie, Y.-H., Chen, J. & Ren, W. Probing the effective nuclear-spin magnetic field in a single quantum dot via full counting statistics. Annals of Physics 354, 375-384, doi: click link (2015).

[29] Wang, Y., Zhang, Y., Zhang, P. & Zhang, W. High intrinsic carrier mobility and photon absorption in the perovskite CH3NH3PbI3. Physical Chemistry Chemical Physics 17, 11516-11520, doi: click link (2015).

[28] Wang, Y. et al. Improved conductivity of NdFeO3 through partial substitution of Nd by Ca: a theoretical study. Physical Chemistry Chemical Physics 17, 29097-29102, doi: click link (2015).

[27] Wang, P. S., Ren, W., Bellaiche, L. & Xiang, H. J. Predicting a Ferrimagnetic Phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling. Physical Review Letters 114, doi: click link (2015).

[26] Wang, G. et al. Synthesis of Layer-Tunable Graphene: A Combined Kinetic Implantation and Thermal Ejection Approach. Advanced Functional Materials 25, 3666-3675, doi: click link (2015).

[25] Wang, G. et al. Magnetic field controllable electric polarization in Y-type hexaferrite Ba0.5Sr1.5Co2Fe12O22. Journal of Applied Physics 118, doi: click link (2015).

[24] Reimers, J. R. et al. A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers. Proceedings of the National Academy of Sciences of the United States of America 112, E6101-E6110, doi: click link (2015).

[23] Reimers, J. R., McKemmish, L. K., McKenzie, R. H. & Hush, N. S. Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections. Physical Chemistry Chemical Physics 17, 24641-24665, doi: click link (2015).

[22] Reimers, J. R., McKemmish, L. K., McKenzie, R. H. & Hush, N. S. A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity. Physical Chemistry Chemical Physics 17, 24598-24617, doi: click link (2015).

[21] Reimers, J. R., McKemmish, L. K., McKenzie, R. H. & Hush, N. S. Bond angle variations in XH3 X = N, P, As, Sb, Bi : the critical role of Rydberg orbitals exposed using a diabatic state model. Physical Chemistry Chemical Physics 17, 24618-24640, doi: click link (2015).

[20] Reimers, J. R. The Importance of Motions that Accompany Those Occurring Along the Reaction Coordinate. Australian Journal of Chemistry 68, 1202-1212, doi: click link (2015).

[19] Ouyang, R. et al. Intermixed Adatom and Surface-Bound Adsorbates in Regular Self-Assembled Monolayers of Racemic 2-Butanethiol on Au(111). Chemphyschem 16, 928-932, doi: click link (2015).

[18] Najbauer, E. E. et al. Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations. Journal of Physical Chemistry B 119, 10496-10510, doi: click link (2015).

[17] McKemmish, L. K., McKenzie, R. H., Hush, N. S. & Reimers, J. R. Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy. Physical Chemistry Chemical Physics 17, 24666-24682, doi: click link (2015).

[16] Li, Y. et al. Surface-enhanced Raman scattering investigations of C2nH2"> click link (n=4-6) in as-prepared and dried Ag colloid. Chemical Physics Letters 631, 12-15, doi: click link (2015).

[15] Kvapilova, H., Vlcek, A., Jr., Barone, V., Biczysko, M. & Zalis, S. Anharmonicity Effects in IR Spectra of Re(X)(CO)(3)(alpha-diimine)"> click link (alpha-diimine=2,2 '-bipyridine or pyridylimidazo 1,5-a pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States. Journal of Physical Chemistry A 119, 10137-10146, doi: click link (2015).

[14] Kobayashi, R. & Reimers, J. R. Free energies for the coordination of ligands to the magnesium of chlorophyll-a in solvents. Molecular Physics 113, 1648-1654, doi: click link (2015).

[13] Jin, Y. et al. Spin reversal and ferroelectricity in perovskite Dy0.7Sr0.3MnO3 and Dy0.6Sr0.4MnO3. Applied Physics Letters 107, doi: click link (2015).

[12] Huang, H. X., Zhang, S. C., Gao, Y. & Ren, W. Robust s(+/-)-wave superconductivity against multi-impurity in iron-based superconductors. Physica C-Superconductivity and Its Applications 511, 33-37, doi: click link (2015).

[11] Hansen, C. S. et al. Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation. Journal of Chemical Physics 142, doi: click link (2015).

[10] Fornaro, T., Burini, D., Biczysko, M. & Barone, V. Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil-Water Complexes and Uracil Dimers. Journal of Physical Chemistry A 119, 4224-4236, doi: click link (2015).

[9] Fang, L. et al. Single-chirality separation of ultra-thin semiconducting arc discharge single-walled carbon nanotubes. Carbon 91, 408-415, doi: click link (2015).

[8] Deng, D. et al. Cooling field tuned magnetic phase transition and exchange bias-like effect in Y0.9Pr0.1CrO3. Applied Physics Letters 107, doi: click link (2015).

[7] Cao, Y. et al. High-quality single crystal growth and spin flop of multiferroic Co4Nb2O9. Journal of Crystal Growth 420, 90-93, doi: click link (2015).

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