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CCDM's Publications

141. Remsing, R.C.; Sun, J.; Klein, M.L., REFINED DESCRIPTION OF LIQUID AND SUPERCOOLED SILICON FROM AB INITIO SIMULATIONS, Physical Review B, 97 (14), 140103/1-5 (2018) [DOI: 10.1103/PhysRevB.97.140103]

140. Remsing, R.C.; Sun, J.; Waghmare, U.V.; Klein, M.L., BONDING IN THE METALLIC MOLECULAR SOLID Α-GALLIUM, Molecular Physics, 116 (21-22), 3372-3379 (2018) [DOI: 10.1080/00268976.2018.1487598]

139. Lane, C.; Furness, J.W.; Buda, I.G.; Zhang, Y.; Markiewicz, R.S.; Barbiellini, B.; Sun, J.; Bansil, A., ANTIFERROMAGNETIC GROUND STATE OF LA 2 CUO 4 : A PARAMETER-FREE AB INITIO DESCRIPTION, Physical Review B, 98 (12), 125140/1-13 (2018) [DOI: 10.1103/PhysRevB.98.125140]

138. Sutton, C.; Yang, Y.; Zhang, D.; Yang, W., SINGLE, DOUBLE ELECTRONIC EXCITATIONS AND EXCITON EFFECTIVE CONJUGATION LENGTHS IN Π‐CONJUGATED SYSTEMS, J. Phys. Chem. Lett., 9 (14), 4029−4036 (2018) [DOI: 10.1021/acs.jpclett.8b01366]

137. Su, N.Q.; Li, C.; Yang, W., DESCRIBING STRONG CORRELATION WITH FRACTIONAL-SPIN CORRECTION IN DENSITY FUNCTIONAL THEORY, PNAS, 115 (39), 9678-9683 (2018) [DOI: 10.1073/pnas.1807095115]

136. Al-Saadon, R.; Sutton, C.; Yang, W., ACCURATE TREATMENT OF CHARGE-TRANSFER EXCITATIONS AND THERMALLY ACTIVATED DELAYED FLUORESCENCE USING THE PARTICLE−PARTICLE RANDOM PHASE APPROXIMATION, J. Chem. Theory Comput., 14 (6), 3196−3204 (2018) [DOI: 10.1021/acs.jctc.8b00153]

135. Li, Y.; Polakovic, T.; Curtis, J.; Shumlas, S.L.; Chatterjee, S.; Intikhab, S.; Chareev, D.A.; Volkova, O.S.; Vasiliev, A.N.; Karapetrov, G.; Snyder, J.; TUNING THE ACTIVITY/STABILITY BALANCE OF ANION DOPED COSXSE2−X DICHALCOGENIDES, Journal of Catalysis, 366, 50-60 (2018) [DOI: 10.1016/j.jcat.2018.07.030]

134. Polakovic, T.; Lendinez, S.; Pearson, J.E.; Hoffmann, A.; Yefremenko, V.; Chang, C.L.; Armstrong, W.; Hafidi, K.; Karapetrov, G.; Novosad, V., ROOM TEMPERATURE DEPOSITION OF SUPERCONDUCTING NIOBIUM NITRIDE FILMS BY ION BEAM ASSISTED SPUTTERING, Appl. Phys. Letters – Materials, 6 (7), 076107/1-9 (2018) [DOI: 10.1063/1.5031904]

133. Precner, M.; Polakovic, T.; Qiao, Q.; Trainer, D.J.; Putilov, A.V.; Di Giorgio, C.; Cone, I.; Zhu, Y.; Xi, X.X.; Iavarone, M.; Karapetrov, G., EVOLUTION OF METASTABLE DEFECTS AND ITS EFFECT ON THE ELECTRONIC PROPERTIES OF MOS2 FILMS, Sci Reports, 8, 6724/1-10 (2018) [DOI: :10.1038/s41598-018-24913-y]

132. Thenuwara, A.C.;  Dheer, L.; Attanayake, N.H.; Yan, Q.; Waghmare, U.V.; Strongin, D.R., CO‐MO‐P BASED ELECTROCATALYST FOR SUPERIOR REACTIVITY IN THE ALKALINE HYDROGEN EVOLUTION REACTION, ChemCatChem10, 1-7 (2018) [DOI: 10.1002/cctc.201801389]

131. Sun, Z.; Zheng, L.; Chen, M.; Klein, M.L.; Paesani, F.; Wu, X., ELECTRON-HOLE THEORY OF THE EFFECT OF QUANTUM NUCLEI ON THE X-RAY ABSORPTION SPECTRA OF LIQUID WATER, Physical Review Letters, 121 (13), 137401/1-6 (2018) [DOI: 10.1103/PhysRevLett.121.137401]

130. DelloStritto, M.; Piontek, S.M.; Klein, M.; Borguet, E., RELATING INTERFACIAL ORDER TO SUM FREQUENCY GENERATION WITH AB INITIO SIMULATIONS OF THE AQUEOUS AL2O3(0001) AND (112̅0) INTERFACES, Journal of Physical Chemistry, 122 (37), 21284–21294 (2018) [DOI: 10.1021/acs.jpcc.8b02809]

129. Attanayake, N.H.; Abeyweera, S.C.; Thenuwara, A.; Anasori, B.; Gogotsi, Y.; Sun, Y.; Strongin, D., VERTICALLY ALIGNED MoS2 ON Ti3C2 (MXene) AS AN IMPROVED HER CATALYST, Journal of Materials Chemistry A, 6 (35), 16882-16889 (2018) [DOI: 10.1039/c8ta05033c]

128. Tao, J.; Tang, H.; Patra, A.; Bhattarai, P.; Perdew, J.P., MODELING THE PHYSISORPTION OF GRAPHENE ON METALS, Physical Review B, 97 (16), 165403/1-5 (2018) [DOI: 10.1103/PhysRevB.97.165403]

127. Perdew, J.P.; Ruzsinszky, A., DENSITY-FUNCTIONAL ENERGY GAPS OF SOLIDS DEMYSTIFIED, Eur. Phys. J. B, 91 (108), 1-5 (2018) [DOI: 10.1140/epjb/e2018-90083-y]

126. Kaplan, A.; Wagle, K.; Perdew, J.P., COLLAPSE OF THE ELECTRON GAS FROM THREE TO TWO DIMENSIONS IN KOHN-SHAM DENSITY FUNCTIONAL THEORY, Physical Review B, 98 (8), 085147/1-6 (2018) [DOI: 10.1103/PhysRevB.98.085147]

125. Zhou, Q.; Tang, P.; Liu, S.; Pan, J.; Yan, Q.; Zhang, S-C., LEARNING ATOMS FOR MATERIALS DISCOVERY, PNAS, 201801181/1-7 (2018) [DOI: 10.1073/pnas.1801181115]

124. Lee, D.; Wang, H.; Noesges, B.A.; Asel, T.; Pan, J.; Yan, Q.; Brillson, L.; Wu, X.; Eom, C-B., IDENTIFICATION OF A FUNCTIONAL POINT DEFECT IN SRTIO3, Physical Review Materials 2, 060403(R) (2018) [DOI:10.1103/PhysRevMaterials.2.060403]

123. Alimohammadi, F.; Sharifian Gh, M.; Attanayake, N.H.; Thenuwara, A.C.; Gogotsi, Y.; Anasori, B.; Strongin, D.R., ANTIMICROBIAL PROPERTIES OF 2D MNO2 AND MOS2 NANOMATERIALS VERTICALLY ALIGNED ON GRAPHENE MATERIALS AND TI3C2 MXENE, Langmuir, 34 (24), 7192-7200 (2018) [DOI: 10.1021/acs.langmuir.8b00262]

122. Zheng, L.; Chen, M.; Sun, Z.; Ko, H-Y.; Santra, B.; Dhuvad, P.; Wu, X.; STRUCTURAL, ELECTRONIC, AND DYNAMICAL PROPERTIES OF LIQUID WATER BY AB INITIO MOLECULAR DYNAMICS BASED ON SCAN FUNCTIONAL WITHIN THE CANONICAL ENSEMBLE, The Journal of Chemical Physics, 148 (16), 164505/1-12 (2018) [DOI: 10.1063/1.5023611]

121. Thenuwara, A.C.; Attanayake, N.H.; Yu, J.; Perdew, J.P.; Elzinga, E.J.; Yan, Q.; Strongin, D.R., COBALT INTERCALATED LAYERED NiFe DOUBLE HYDROXIDES FOR THE OXYGEN EVOLUTION REACTION, The Journal of Physical Chemistry B122 (2), 847-854 (2018) [DOI: 10.1021/acs.jpcb.7b06935]

120. Shahi, C.; Sun, J.; Perdew, J.P.; ACCURATE CRITICAL PRESSURES FOR STRUCTURAL PHASE TRANSITIONS OF GROUP IV, III-V, AND II-VI COMPOUNDS FROM THE SCAN DENSITY FUNCTIONAL, Phys. Rev. B, 97 (9), 094111/1-9 (2018) [DOI: 10.1103/PhysRevB.97.094111]

119. Zhang, Z.; Remsing, R.C.; Chakraborty, H.; Gao, W.; Yuan, G.; Klein, M.L.; Ren, S.; LIGHT-INDUCED DILATION IN NANO-SHEETS OF CHARGE TRANSFER COMPLEXES, PNAS, 115 (15), 3776- 3781 (2018) [DOI: https://doi.org/10.1073/pnas.1800234115]

118. Tao, J.*; Tang, H.; Patra, A.; Bhattarai, P.; Perdew, J.P.; MODELING THE PHYSISORPTION OF GRAPHENE ON METALS, Phys. Rev. B, 97 (16), 165403/1-5 (2018) [DOI: 10.1103/PhysRevB.97.165403]

117. Pan, J.; Yan, Q.; DATA-DRIVEN MATERIALS DISCOVERY FOR PHOTOCATALYSIS: A SHORT REVIEW, Journal of Semiconductors, 39 (7), 1002/1-10 (2018) [DOI: 10.1088/1674-4926/39/7/071001]

116. Sun, J.; Zhang, Y.; Kitchaev, D.; Yang, J.; Chen, T.; Dacek, S.; Sarmiento-Pérez, R.A.; Marques, M.; Peng, H.; Ceder, G.; Perdew, J.P.; EFFICIENT FIRST-PRINCIPLES PREDICTION OF SOLID STABILITY: TOWARDS CHEMICAL ACCURACY, npj Computational Materials, 4 (9), 1-6 (2018) [DOI: 10.1038/s41524-018-0065-z]

115. Furness, J.W.; Zhang, Y.; Lane, C.; Buda, I.G.; Barbiellini, B.; Markiewicz, R.S.; Bansil, A.; Sun, J.; AN ACCURATE FIRST-PRINCIPLE TREATMENT OF DOPING - DEPENDENT ELECTRONIC STRUCTURE OF HIGH TEMPERATURE CUPRATE SUPERCONDUCTORS, Nature Communications Physics, 1 (11), 1-6 (2018) [DOI:10.1038/s42005-018-0009-4]

114. Shrivastav, G.; Remsing, R.C.; Kashyap, H.K.; CAPILLARY EVAPORATION OF THE IONIC LIQUID [EMIM][BF4] IN NANOSCALE SOLVOPHOBIC CONFINAMENT, The Journal of Chemical Physics148 (19), 193810/1-6 (2018) [DOI:10.1063/1.5010259] 

113. Saenz, G.A.; Karapetrov, G.; Curtis, J.; Kaul, A.B.; ULTRA-HIGH PHOTORESPONSIVITY IN SUSPENDED METAL-SEMICONDUCTOR-METAL MESOSCOPIC MULTILAYER MOS2 BROADBAND DETECTOR FROM UV-TO-IR WITH LOW SCHOTTKY BARRIER CONTACTS, Scientific Reports, 8 (1), 1276/1-11 (2018) [DOI:10.1038/s41598-018-19367-1]

112. McKendry, I.G.; Thenuwara, A.C.; Shumlas, S.L.; Peng, H.; Aulin, Y.V.; Chinnam, P.Rao; Borguet, E.; Strongin, D.R.; Zdilla, M.J.; SYSTEMATIC DOPING OF COBALT INTO LAYERED MANGANESE OXIDE SHEETS SUBSTANTIALLY ENHANCES WATER OXIDATION CATALYSIS, Inorg. Chem., 57 (2), 557–564 (2018) [DOI: 10.1021/acs.inorgchem.7b01592]

111. Attanayake, N.H.; Thenuwara, A.C.; Patra, A.; Aulin, Y.V.; Tran, T.M.; Chakraborty, H.; Borguet, E.; Klein, M.L.; Perdew, J.P.; Strongin, D.R.; EFFECT OF INTERCALATED METALS ON THE ELECTROCATALYTIC ACTIVITY OF 1T-MoS2 FOR THE HYDROGEN EVOLUTION REACTION, ACS Energy Letters3 (1), 7-13 (2018) [DOI: 10.1021/acsenergylett.7b00865]

110. Jamer, M.E.; Wang, Y.J.; Stephen, G.M.; McDonald, I.J.; Grutter, A.J.; Sterbinsky, G.E.; Arena, D.A.; Borchers, J.A.; Kirby, B.J.; Lewis, L.H.; Barbiellini, B.; Bansil, A.; Heiman, D.; COMPENSATED FERRIMAGNETISM IN THE ZERO-MOMENT HEUSLER ALLOY MN3AL, Physical Review Applied, 7 (6), 064036/1-7 (2017) [DOI: 10.1103/PhysRevApplied.7.064036]

109. Okada Y.; Shiau, S-Y.; Chang, T-R.; Chang, G.; Kobayashi, M.; Shimizu, R.; Jeng, H-T.; Shiraki, S.; Kumigashira, H.; Bansil, A.; Lin, H.; Hitosugi, T.; QUASIPARTICLE INTERFERENCE ON CUBIC PEROVSKITE OXIDE SURFACES, Physical Review Letters, 119 (8), 086801/1-6 (2017) [DOI: 10.1103/PhysRevLett.119.086801]

108. Hsu, C-H.; Fang, Y.; Wu, S.; Huang, Z-Q.; Crisostomo, C.P.; Gu, Y-M.; Zhu, Z-Z.; Lin, H.; Bansil, A.; Chuang, F-C.; Huang, L.; QUANTUM ANOMALOUS HALL INSULATOR PHASE IN ASYMMETRICALLY FUNCTIONALIZED GERMANENE, Physical Review B, 96 (16), 165426/1-6 (2017) [DOI: 10.1103/PhysRevB.96.165426]

107. Naylor, C. H.; Parkin, W. M.; Gao, Z.; Berry, J.; Zhou, S.; Zhang, Q.; McClimon, B.; Tan, L. Z.; Kehayias, C. E.; Zhao, M.; Gona, R. S.; Carpick, R. W.; Rappe, A.; Srolovitz, D. J.; Drndic, M.; Johnson, A. T. C.; SYNTHESIS AND PHYSICAL PROPERTIES OF PHASE-ENGINEERED TRANSITION METAL DICHALCOGENIDE MONOLAYER HETEROSRUCTURES, ACS Nano, 11 (9), 8619-8627 (2017) [DOI: 10.1021/acsnano.7b03828]

106. Wang, J.; Sui, X.; Shi, W.; Pan, J.; Zhang, S.; Liu, F.; Wei, S-H.; Yan, Q.; Huang, B.; PREDICTION OF IDEAL TOPOLOGICAL SEMIMETALS WITH TRIPLY DEGENERATE POINTS IN NaCu3Te2 FAMILY, Physical Review Letters, 119 (25), 256402/1-5 (2017) [DOI: 10.1103/PhysRevLett.119.256402]

105. Weber, S.; Chen, R.; Yan, Q.; Neaton, JB.; PREDICTION OF TiRhAs AS A DIRAC NODAL LINE SEMIMETAL VIA FIRST-PRINCIPLES, Physical Review B, 96 (23), 235145/1-6 (2017) [DOI: 10.1103/PhysRevB.96.235145]

104. Li, C.; Zheng, X.; Su, N.Q.; Yang, W.; LOCALIZED ORBITAL SCALING CORRECTION FOR SYSTEMATIC ELIMINATION OF DELOCALIZATION ERROR IN DENSITY FUNCTIONAL, National Science Review, 5 (2), 203-215 (2017) [DOI: 10.1093/nsr/nwx111]

103. Chirayath, V.A.; Callewaert, V.; Fairchild, A.J.; Chrysler, M.D.; Gladen, R.W.; Mcdonald, A.D.; Imam, S.K.; Shastry, K.; Koymen, A.R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A.H.; AUGER ELECTRON EMISSION INITIATED BY THE CREATION OF VALENCE-BAND HOLES IN GRAPHENE BY POSITRON ANNIHILATION, Nature Communications8, 16116/1-7 (2017) [DOI: 10.1038/ncomms16116]

102. Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A.; VISUALIZING REDOX ORBITALS AND THEIR POTENTIALS IN ADVANCED LITHIUM-ION BATTERY MATERIALS USING HIGH-RESOLUTION X-RAY COMPTON SCATTERING, Science Advances, 3 (8)e1700971/1-6 (2017) [DOI: 10.1126/sciadv.1700971]

101. Chen, Z.; Zhang, D.; Jin, Y.; Yang, Y.; Su, N.Qiang; Yang, W.; MULTIREFERENCE DENSITY FUNCTIONAL THEORY WITH GENERALIZED AUXILIARY SYSTEMS FOR GROUND AND EXCITED STATES, The Journal of Physical Chemistry Letters8 (18), 4479-4485 (2017) [DOI: 10.1021/acs.jpclett.7b01864]

100. Zhang, D.; Su, N.Q.; Yang, W.; ACCURATE QUASIPARTICLE SPECTRA FROM THE T-MATRIX SELF-ENERGY AND THE PARTICLE-PARTICLE RANDOM PHASE APPROXIMATION, The Journal of Physical Chemistry Letters8 (14), 3223-3227 (2017) [DOI: 10.1021/acs.jpclett.7b01275]

99. Li, G.; Zhang, D.; Yu, Y.; Huang, S.; Yang, W.; Cao, L.; ACTIVATING MOS2 FOR PH-UNIVERSAL HYDROGEN EVOLUTION CATALYSIS, Journal of the American Chemical Society139 (45), 16194-16200 (2017) [DOI: 10.1021/jacs.7b07450]

98. Jin, Y.; Zhang, D.; Chen, Z.; Su, N.Q.; Yang, W.; GENERALIZED OPTIMIZED EFFECTIVE POTENTIAL FOR ORBITAL FUNCTIONALS AND SELF-CONSISTENT CALCULATION OF RANDOM PHASE APPROXIMATIONS, The Journal of Physical Chemistry Letters8 (19), 4746-4751, (2017) [DOI: 10.1021/acs.jpclett.7b02165]

97. Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B.; APPLICATION OF THE WEIGHTED-DENSITY APPROXIMATION TO THE ACCURATE DESCRIPTION OF ELECTRON-POSITRON CORRELATION EFFECTS IN MATERIALS, Physical Review B96 (8), 085135/1-13 (2017) [DOI: 10.1103/PhysRevB.96.085135]

96. Trainer, D.J.; Putilov, A.V.; Wang, B.; Lane, C.; Saari, T.; Chang, T.R.; Jeng, H.T.; Lin, H.; Xi, X.; Nieminen, J.; Bansil, A.; Iavarone, M.; MOIRE' SUPERLATTICES AND 2D ELECTRONIC PROPERTIES OF GRAPHITE/MoS2 HETEROSTRUCTURES, Journal of Physics and Chemistry of Solids, 1-6 (2017) [DOI: 10.1016/j.jpcs.2017.10.034]

95. Patra, A.; Bates, J.E.; Sun, J.; Perdew, J.P.; PROPERTIES OF REAL METALLIC SURFACES: EFFECTS OF DENSITY FUNCTIONALS SEMILOCALITY AND VAN DER WAALS NONLOCALITY, Proceedings of the National Academy of Sciences114 (44), E9188-E9196, (2017) [DOI: 10.1073/pnas.1713320114]

94. Schutski, R.; Zhao, J.; Henderson, T.M.; Scuseria, G.E.; TENSOR-STRUCTURED COUPLED CLUSTER THEORY, J. Chem. Phys., 147 (18), 184113/1-13 (2017) [DOI: 10.1063/1.4996988]

93. Qiao, Q.; Zhou, S.; Tao, J.; Zheng, J.C.; Wu, L.; Ciocys, S.T.; Iavarone, M.; Srolovitz, D.J.; Karapetrov, G.; Zhu, Y.; ANISOTROPIC CHARGE DENSITY WAVE IN LAYERED 1T-TiSe2, Physical Review Materials1 (5), 054002/1-8 (2017) [DOI: 10.1103/PhysRevMaterials.1.054002]

92. Crisostomo, C.P.; Huang, Z.Q.; Hsu, C.H.; Chuang, F.C.; Lin, H.; Bansil, A.; CHEMICALLY INDUCED LARGE-GAP QUANTUM ANOMALOUS HALL INSULATOR STATES IN III-Bi HONEYCOMB, npj Computational Materials3, 39/1-7 (2017) [DOI: 10.1038/s41524-017-0044-9]

91. Peng, H.; Perdew, J.P.; SYNERGY OF THE VAN DER WAALS AND SELF-INTERACTION CORRECTIONS IN TRANSITION METAL MONOXIDES, Physical Review B96 (10), 100101(R)/1-5 (2017) [DOI: 10.1103/PhysRevB.96.100101]

90. Sun, Z.; Chen, M.; Zheng, L.; Wang, J.; Santra, B.; Shen, H.; Xu, L.; Kang, W.; Klein, M.L.; Wu, X.; X-RAY ABSORPTION OF LIQUID WATER BY ADVANCED AB INITIO METHODS, Physical Review B96 (10), 104202/1-9 (2017) [DOI: 10.1103/PhysRevB.96.104202]

89. Xu, B.; Chakraborty, H.; Yadav, V.K.; Zhang, Z.; Klein, M.L.; Ren, S.; TUNABLE TWO-DIMENSIONAL INTERFACIAL COUPLING IN MOLECULAR HETEROSTRUCTURES, Nature Communications8, 312/1-11 (2017) [DOI: 10.1038/s41467-017-00390-1]

88. Wang, H.; He, L.; Jiang, H.; Steele, C.; Wu, X.; ELECTRONIC ORIGIN OF THE SPIN-PHONON COUPLING EFFECT IN TRANSITION-METAL PEROVSKITES, Physical Review B96 (7), 075121/1-6 (2017) [DOI: 10.1103/PhysRevB.96.075121]

87. Chen, M.; Ko, H.Y.; Remsing, R.C.; Andrade, M.F.Calegar; Santra, B.; Sun, Z.; Selloni, A.; Car, R.; Klein, M.L.; Perdew, J.P.; Wu, X.; AB INITIO THEORY AND MODELING OF WATER, Proceedings of the National Academy of Sciences114 (41), 10846–10851 (2017) [DOI: 10.1073/pnas.1712499114]

86. Peng, H.; McKendry, I.G.; Ding, R.; Thenuwara, A.C.; Kang, Q.; Shumlas, S.L.; Strongin, D.R.; Zdilla, M.J.; Perdew, J.P.; REDOX PROPERTIES OF BIRNESSITE FROM A DEFECT PERSPECTIVE, Proceedings of the National Academy of Sciences114 (36), 9523-9528 (2017) [DOI: 10.1073/pnas.1706836114]

85. Jia, J.; Wang, H.; Lu, Z.; O'Brien, P.G.; Ghoussoub, M.; Duchesne, P.; Zheng, Z.; Li, P.; Qiao, Q.; Wang, L.; Gu, A.; Jelle, A.A.; Dong, Y.; Wang, Q.; Ghuman, K.K.; Wood, T.; Qian, C.; Shao, Y.; Qiu, C.; Ye, M.; Zhu, Y.; Lu, Z.H.; Zhang, P.; Helmy, A.S.; Singh, C.V.; Kherani, N.P.; Perovic, D.D.; Ozin, G.A.; PHOTOTHERMAL CATALYST ENGINEERING: HYDROGENATION OF GASEOUS CO2 WITH HIGH ACTIVITY AND TAILORED SELECTIVITY, Advanced Science4 (10), 1700252/1-13, (2017) [DOI: 10.1002/advs.201700252]

84. Remsing, R.C.; Klein, M.L.; Sun, J.; DEPENDENCE OF THE STRUCTURE AND DYNAMICS OF LIQUID SILICON ON THE CHOICE OF DENSITY FUNCTIONAL APPROXIMATION, Physical Review B96 (2), 024203/1-10 (2017) [DOI: 10.1103/PhysRevB.96.024203]

83. Vargas, A.; Liu, F.; Lane, C.; Rubin, D.; Bilgin, I.; Hennighausen, Z.; De Capua, M.; Bansil, A.; Kar, S.; TUNABLE AND LASER-RECONFIGURABLE 2D HETEROCRYSTALS OBTAINED BY EPITAXIAL STACKING OF CRYSTALLOGRAPHICALLY INCOMMENSURATE Bi2Se3 AND MoS2 ATOMIC LAYERS, Science Advances3 (7), e1601741/1-10, (2017) [DOI: 10.1126/sciadv.1601741]

82. Zhang, Y.; Sun, J.; Perdew, J.P.; Wu, X.; COMPARATIVE FIRST-PRINCIPLE STUDIES OF PROTOTYPICAL FERROELECTRIC MATERIALS BY LDA, GGA, AND SCAN META-GGA, Physical Review B96 (3), 035143/1-16 (2017) [DOI: 10.1103/PhysRevB.96.035143]

81. Yu, Y.; Yu, Y.; Huang, L.; Peng, H.; Xiong, L.; Cao, L.; GIANT GATING TUNABILITY OF OPTICAL REFRACTIVE INDEX IN TRANSITION METAL DICHALCOGENIDE MONOLAYERS, Nano Letters17 (6), 3613-361, (2017) [DOI: 10.1021/acs.nanolett.7b00768]

80. Bates, J.E.; Sensenig, J.; Ruzsinszky, A.; CONVERGENCE BEHAVIOR OF THE RANDOM PHASE APPROXIMATION RENORMALIZED CORRELATION ENERGY, Physical Review B95 (19), 195158/1-11 (2017) [DOI: 10.1103/PhysRevB.95.195158] 

79. Remsing, R.C.; Klein, M.L.; SOLVATION DYNAMICS IN WATER CONFINED WITHIN LAYERED MANGANESE DIOXIDE, Chemical Physics Letters, 683, 478-482 (2017) [DOI; 10.1016/j.cplett.2017.02.082]

78. Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugen-schmidt, C.; Shakeri, B.; Meulenberg, R. W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, Bernardo; Bansil, Arun; Melskens, J.; Zeman, M.; Smets, A.H.M ; Kulbak, M.; Hodes, G.; Cahen, D.; and Brück, E.; NEW INSIGHT INTO THE NANOSTRUCTURE OF INNOVATIVE THIN FILM SOLAR CELLS GAINED BY POSITRON ANNIHILATION SPECTROSCOPY, Journal of Physics: Conf. Series791 (1), 012021/1-6 (2017) [DOI: 10.1088/1742-6596/791/1/012021]

77. Zhou, S.; Han, J.; Sun, J.; Srolovitz, D.J.; MoS2 EDGES AND HETEROPHASE INTERFACES: ENERGY, STRUCTURE, AND PHASE ENGINEERING, 2D Materials, 4 (2), 025080/1-10 (2017) [DOI: 10.1088/2053-1583/aa6d22]

76. Saari, T.; Nieminen, J.; Bansil, A.; SPECTROSCOPIC SIGNATURES OF DIFFERENT SYMMETRIES OF THE SUPERCONDUCTING ORDER PARAMETER IN METAL-DECORATED GRAPHENE, J. Phys.: Condens. Matter29 (21), 215601/1-8 (2017) [DOI: 10.1088/1361-648X/aa6a77]

75. Luo, S.; Lam, K-T.; Wang, B.; Hsu, C-H.; Huang, W.; Yao, L-Z.; Bansil, A.; Lin, H.; Liang, G.; EFFECTS OF CONTACT PLACEMENT AND INTRA-/INTER-LAYER INTERACTION IN CURRENT DISTRIBUTION OF BLACK PHOSPHOROUS SUB-10nm FET, IEEE Trans. Electron Devices64 (2), 579-586 (2017) [DOI: 10.1109/TED.2016.2635690]

74. Yang, Y.; Dominguez, A.; Zhang, D.; Lutsker, V.; Niehaus, T.A.; Frauenheim, T.; Yang, W.CHARGE TRANSFER EXCITATIONS FROM PARTICLE-PARTICLE RANDOM PHASE APPROXIMATION-OPPORTUNITIES AND CHALLANGES ARISING FROM TWO-ELECTRON DEFICIENT SYSTEMS, Journal of Chemical Physics146 (12), 124104/1-12 (2017) [DOI: 10.1063/1.4977928]

73. Zhang, X.; Li, X.; Zhang, D.; Su, N. Q.; Yang, W.; Everitt, H. O.; Liu, J.; PRODUCT SELECTIVITY IN PLASMONIC PHOTOCATALYSIS FOR CARBON DIOXIDE HYDROGENATION, Nature Communications8, 14542/1-9 (2017) [DOI: 10.1038/ncomms14542]

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