Publications by Thrust and Fora

Thrust I: Theory

217. Sharkas, K.; Wagle, K.; Santra, B.; Akter, S.; Zope, R.R.; Baruah, T.; Jackson, K.A.; Perdew, J.P.; Peralta, J.E., SELF-INTERACTION ERROR OVERBINDS WATER CLUSTERS BUT CANCELS IN STRUCTURAL ENERGY DIFFERENCES, PNAS, To Appear, (2020) [DOI:10.1073/pnas.1921258117]

216. Tang, H.; Chowdhury, T.; Tao, J.; Perdew, J.P., DENSITY FUNCTIONAL COMBINED WITH VAN DER WAALS CORRECTIONS FOR GRAPHENE ADSORBED ON LAYERED MATERIALS, Physical Review B, To Appear, (2020) [DOI:10.1103/PhysRevB.00.005400]

215. Yu, J.; Fiorin, G.; Peng, H.; Klein, M.L.; Perdew, J.P., DIFFERENT BONDING TYPES ALONG EACH CRYSTALLOGRAPHIC AXIS: COMPUTATIONAL STUDY OF POLY/(p-phenylene terephthalamide), Physical Review Materials, 4 (5), 055601/1-7 (2020) [DOI: 10.1103/PhysRevMaterials.00.005600]

212. Adhikari, S.; Tang, H.; Neupane, B.; Ruzsinszky, A.; Csonka, G.I., MOLECULE-SURFACE INTERACTION FROM VAN DER WAALS-CORRECTED SEMILOCAL DENSITY FUNCTIONALS: THE EXAMPLE OF THIOPHENE ON TRANSITION-METAL SURFACES, Phys. Rev. Materials, 4 (2), 025005/1-10 (2020) [DOI:10.1103/PhysRevMaterials.4.025005]

210. Li, G.; Chen, Z.; Li, Y.; Zhang, D., Yang, W.; Liu, Y.; Cao, L., ENGINEERING SUBSTRATE INTERACTION TO IMPROVE HYDROGEN EVOLUTION CATALYSIS OF MONOLAYER MOS2 FILMS BEYOND PT, ACS Nano, Accepted, (2020) [DOI: 10.1021/acsnano.9b07324]

208. Zhang, Y.; Lane, C.; Furness, J.W.; Barbiellini, B.; Perdew, J.P.; Markiewicz, R.S.; Bansil, A.; Sun, J., COMPETING STRIPE AND MAGNETIC PHASES IN THE CUPRATES FROM FIRST PRINCIPLES, PNAS, 117 (1), 68-72 (2020) [DOI: 10.1073/pnas.1910411116]

206. Tang, H.; Tao, J.; Ruzsinszky, A.; Perdew, J.P., VAN DER WAALS CORRECTION TO THE PHYSISORPTION OF GRAPHENE ON METAL SURFACES, The Journal of Physical Chemistry C, 123 (22), 13748-13757 (2019) [DOI: 10.1021/acs.jpcc.9b02838]

202. Withanage, K.P.K.; Akter, S.; Shahi, C.; Joshi, R.P.; Diaz, C.; Yamamoto, Y.; Zope, R.; Baruah, T.; Perdew, J.P.; Peralta, J.E.; Jackson, K.A., SELF-INTERACTION-FREE ELECTRIC DIPOLE POLARIZABILITIES FOR ATOMS AND THEIR IONS USING THE FERMI-LÖWDIN SELF-INTERACTION CORRECTION, Phys. Rev. A, 100 (1), 012505/1-7 (2019) [DOI: 10.1103/PhysRevA.100.012505]

201. Patra, A.; Peng, H.; Sun, J.; Perdew, J.P., RETHINKING CO ADSORPTION ON TRANSITION-METAL SURFACES: EFFECT OF DENSITY-DRIVEN SELF-INTERACTION ERRORS, Phys. Rev. B, 100 (3), 035442/1-8 (2019) [DOI: 10.1103/PhysRevB.100.035442]

199. Cui, P.; Zeng, J.; Peng, H.; Choi, J.-H.; Li, Z.; Zeng, C.; Shih, C.-K.; Perdew, J.P.; Zhang, Z., PREDICTIVE DESIGN OF INTRINSIC HALF-METALLICITY IN ZIGZAG TUNGSTEN DICHALCOGENIDE NANORIBBONS, Phys. Rev. B, 100 (19), 195304/1-10 (2019) [DOI: 10.1103/PhysRevB.100.195304]

196. Yu, L.; Yan, Q.; Ruzsinszky, A., KEY ROLE OF ANTIBONDING ELECTRON TRANSFER IN BONDING ON SOLID SURFACES, Phys. Rev. Materials, 3 (9), 09281(R)/1-6 (2019) [DOI: 10.1103/PhysRevMaterials.3.092801]

192. Nepal, N.K.; Yu, L.; Yan, Q.; Ruzsinszky, A., FIRST-PRINCIPLES STUDY OF MECHANICAL AND ELECTRONIC PROPERTIES OF BENT MONOLAYER TRANSITION METAL DICHALCOGENIDES, Phys. Rev. Materials, 3 (7), 073601/1-12 (2019) [DOI: 10.1103/PhysRevMaterials.3.073601]

190. Yang, W.; Mei, Y., EXCITED-STATE POTENTIAL ENERGY SURFACES, CONICAL INTERSECTIONS, AND ANALYTICAL GRADIENTS FROM GROUND-STATE DENSITY FUNCTIONAL THEORY, J. Phys. Chem. Lett., 10 (10), 2538-2545 (2019) [DOI: 10.1021/acs.jpclett.9b00712]

185. Yan, Q.; Ruzsinszky, A.; Yu, L., CHEMISORPTION CAN REVERSE DEFECT–DEFECT INTERACTION ON HETEROGENEOUS CATALYST SURFACES, J. Phys. Chem. Lett., 10 (23), 7311-7317 (2019) [DOI: 10.1021/acs.jpclett.9b02681]

183. Afsari, S.; Yasini, P.; Peng, H.; Perdew, J.P.; Borguet, E., ANISOTROPIC CONDUCTIVITY AT THE SINGLE‐MOLECULE SCALE, Angew. Chem. Int. Ed., 58 (40), 14275–14280 (2019) [DOI: 10.1002/anie.201903898]

179. Yasini, P.; Afsari, S.; Peng, H.; Pikma, P.; Perdew, J.P.; Borguet, E., POTENTIAL-INDUCED HIGH-CONDUCTANCE TRANSPORT PATHWAYS THROUGH SINGLE-MOLECULE JUNCTIONS, J. Am. Chem. Soc., 141 (25), 10109-10116 (2019) [DOI: 10.1021/jacs.9b05448]

177. Mei, Y.; Li, C.; Su, N.Q.; Yang, W., APPROXIMATING QUASIPARTICLE AND EXCITATION ENERGIES FROM GROUND STATE GENERALIZED KOHN–SHAM CALCULATIONS, J. Phys. Chem. A, 123 (3), 666–673 (2019) [DOI:10.1021/acs.jpca.8b10380]

176. Mei, Y.; Yang, W., CHARGE TRANSFER EXCITATION ENERGIES FROM GROUND STATE DENSITY FUNCTIONAL THEORY CALCULATIONS, J. Chem. Phys., 150 (14), 144109/1-7 (2019) [DOI:10.1063/1.5087883]

175. Jin, Y.; Yang, W., EXCITATION ENERGIES FROM THE SINGLE-PARTICLE GREEN’S FUNCTION WITH THE GW APPROXIMATION, J. Phys. Chem. A, 123 (14), 3199–3204 (2019) [DOI:10.1021/acs.jpca.9b02379]

174. Jin, Y.; Su, N.Q.; Yang, W., RENORMALIZED SINGLES GREEN’S FUNCTION FOR QUASI-PARTICLE CALCULATIONS BEYOND THE G0W0 APPROXIMATION, J. Phys. Chem. Lett., 10 (3), 447–452 (2019) [DOI:10.1021/acs.jpclett.8b03337]

169. Tichai, A.; Schutski, R.; Scuseria, G.E.; Duguet, T., TENSOR-DECOMPOSITION TECHNIQUES FOR AB INITIO NUCLEAR STRUCTURE CALCULATIONS: FROM CHIRAL NUCLEAR POTENTIALS TO GROUND-STATE ENERGIES, Phys. Rev. C, 99 (3), 034320/1-15 (2019) [DOI:10.1103/PhysRevC.99.034320]

168. Shahi, C.; Bhattarai, P.; Wagle, K.; Santra, B.; Schwalbe, S.; Hahn, T.; Kortus, J.; Jackson, K.A.; Peralta, J.E.; Trepte, K.; Lehtola, S.; Nepal, N.K.; Myneni, H.; Neupane, B.; Adhikari, S.; Ruzsinszky, A.; Yamamoto, Y.; Baruah, T.; Zope, R.R.; Perdew, J.P., STRETCHED OR NODED ORBITAL DENSITIES AND SELF-INTERACTION CORRECTION IN DENSITY FUNCTIONAL THEORY, J. Phys. Chem., 150 174102/1-8, 1-8 (2019) [DOI:10.1063/1.5087065]

160. Nepal, N.K.; Ruzsinszky, A.; Bates, J.E., ROCKSALT OR CESIUM CHLORIDE: INVESTIGATING THE RELATIVE STABILITY OF THE CESIUM HALIDE STRUCTURES WITH RANDOM PHASE APPROXIMATION BASED METHODS, Physical Review B, 97 (11), 115140/1-9 (2018) [DOI: 10.1103/PhysRevB.97.115140]

159. Qiu, Y.; Henderson, T.M.; Zhao, J.; Scuseria, G.E., PROJECTED COUPLED CLUSTER THEORY: OPTIMIZATION OF CLUSTER AMPLITUDES IN THE PRESENCE OF SYMMETRY PROJECTION, J. Chem. Phys., 149 (16), 164108/1-8 (2018) [DOI: 10.1063/1.5053605]

158. Zhang, X.; Li, X.; Reish, M.E.; Zhang, D.; Su, N.Q.; Gutiérrez, Y.; Moreno, F.; Yang, W.; Everitt, H.O.; Liu, J., PLASMON-ENHANCED CATALYSIS: DISTINGUISHING THERMAL AND NONTHERMAL EFFECTS, Nano Lett., 18 (3), 1714-1723 (2018) [DOI: 10.1021/acs.nanolett.7b04776]

146. 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]

145. 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]

144. 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]

136. 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]

135. 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]

130. 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 B, 122 (2), 847-854 (2018) [DOI: 10.1021/acs.jpcb.7b06935]

129. 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]

127. 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]

125. 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]

120. 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 Letters, 3 (1), 7-13 (2018) [DOI: 10.1021/acsenergylett.7b00865]

113. 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]

110. 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 Letters, 8 (18), 4479-4485 (2017) [DOI: 10.1021/acs.jpclett.7b01864]

109. 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 Letters, 8 (14), 3223-3227 (2017) [DOI: 10.1021/acs.jpclett.7b01275]

108. 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 Society, 139 (45), 16194-16200 (2017) [DOI: 10.1021/jacs.7b07450]

107. 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 Letters, 8 (19), 4746-4751, (2017) [DOI: 10.1021/acs.jpclett.7b02165]

104. 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 Sciences, 114 (44), E9188-E9196, (2017) [DOI: 10.1073/pnas.1713320114]

103. 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]

100. Peng, H.; Perdew, J.P.; SYNERGY OF THE VAN DER WAALS AND SELF-INTERACTION CORRECTIONS IN TRANSITION METAL MONOXIDES, Physical Review B, 96 (10), 100101(R)/1-5 (2017) [DOI: 10.1103/PhysRevB.96.100101]

96. 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 Sciences, 114 (41), 10846–10851 (2017) [DOI: 10.1073/pnas.1712499114]

95. 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 Sciences, 114 (36), 9523-9528 (2017) [DOI: 10.1073/pnas.1706836114]

91. 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 B, 96 (3), 035143/1-16 (2017) [DOI: 10.1103/PhysRevB.96.035143]

89. Bates, J.E.; Sensenig, J.; Ruzsinszky, A.; CONVERGENCE BEHAVIOR OF THE RANDOM PHASE APPROXIMATION RENORMALIZED CORRELATION ENERGY, Physical Review B, 95 (19), 195158/1-11 (2017) [DOI: 10.1103/PhysRevB.95.195158]

83. 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 Physics, 146 (12), 124104/1-12 (2017) [DOI: 10.1063/1.4977928]

82. 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 Communications, 8, 14542/1-9 (2017) [DOI: 10.1038/ncomms14542]

80. Yu, L.; Yan, Q.; Ruzsinszky, A.; NEGATIVE POISSON'S RATIO IN 1T-TYPE CRYSTALLINE TWO-DIMENSIONAL TRANSITION METAL DICHALCOGENIDES, Nature Communications, 8, 15224/1-8 (2017) [DOI: 10.1038/ncomms15224]

78. Buda, I.G.; Lane, C.; Barbiellini, B.; Ruzsinszky, A.; Sun, J.; Bansil, A.; CHARACTERIZATION OF THIN FILM MATERIALS USING SCAN META-GGA, AN ACCURATE NONEMPIRICAL DENSITY FUNCTIONAL, Scientific Reports, 7, 44766/1-8 (2017) [DOI: 10.1038/srep44766]

77. Peng, H.; Perdew, J.P.; REHABILITATION OF THE PERDEW-BURKE-ERNZERHOF GENERALIZED GRADIENT APPROXIMATION, Phys. Rev. B., 95 (8), 081105(R)/1-5 (2017) [DOI: 10.1103/PhysRevB.95.081105]

76. Paul, A.; Sun, J.; Perdew, J.P.; Waghmare, U.; ACCURACY OF FIRST-PRINCIPLES INTERATOMIC INTERACTIONS AND PREDICTIONS OF FERROELECTRIC PHASE TRANSITIONS IN PEROVSKITE OXIDES: ENERGY FUNCTIONAL AND EFFECTIVE HAMILTONIAN, Phys. Rev. B, 95 (5), 054111/1-15 (2017) [DOI: 10.1103/PhysRevB.95.054111]

74. Perdew, J.P.; Yang, W.; Burke, K.; Yang, Z.; Gross, E.K.U.; Scheffler, M.; Scuseria, G. E.; Henderson, T.M.; Zhang, I.Y.; Ruzsinszky, A.; Peng, H.; Sun, J.; Trushin, E.; Görling, A.; UNDERSTANDING BAND GAPS OF SOLIDS IN GENERALIZED KOHN-SHAM THEORY, PNAS, 114 (11), 2801-2806 (2017) [DOI: 10.1073/pnas.1621352114]

68. Li, C.; Lu, J.; Yang, W., ON EXTENDING KOHN-SHAM DENSITY FUNCTIONALS TO SYSTEMS WITH FRACTIONAL NUMBER OF ELECTRONS, J. Chem. Phys., 146 (21), 214109/1-12 (2017) [DOI:10.1063/1.4982951]

67. Li, C.; Yang, W., ON THE PIECEWISE CONVEX OR CONCAVE NATURE OF GROUND STATE ENERGY AS A FUNCTION OF FRACTIONAL NUMBER OF ELECTRONS FOR APPROXIMATE DENSITY FUNCTIONALS, J. Chem. Phys., 146 (7), 074107/1-8 (2017) [DOI:10.1063/1.4974988]

58. Zhang, D.; Yang, W.; ACCURATE AND EFFICIENT CALCULATION OF EXCITATION ENERGIES WITH THE ACTIVE-SPACE PARTICLE-PARTICLE RANDOM PHASE APPROXIMATION, J. Chem. Phys., 145 (14), 144105/1-12 (2016) [DOI: 10.1063/1.4964501]

57. Garza, A.J.; Scuseria, G.E.; PREDICTING BAND GAPS WITH HYBRID DENSITY FUNCTIONALS, J. Phys. Chem. Lett., 7 (20), 4165-4170 (2016) [DOI: 10.1021/acs.jpclett.6b01807]

55. Li, G.; Zhang, D.; Qiao, Q.; Yu, Y.; Peterson, D.; Zafar, A.; Kumar, R.; Curtarolo, S.; Hunte, F.; Shannon, S.; Zhu, Y.; Yang, W.; Cao, L.; ALL THE CATALYTIC ACTIVE SITES OF MoS2 FOR HYDROGEN EVOLUTION, J. Am. Chem. Soc., 138 (51), 16632–16638 (2016) [DOI: 10.1021/jacs.6b05940]

54. McKendry, I.G.; Thenuwara, A.C.; Sun, J.; Peng, H.; Perdew, J.P.; Strongin, D.R.; Zdilla, M.J.; WATER OXIDATION CATALYZED BY COBALT OXIDE SUPPORTED ON THE MATTAGAMITE PHASE OF CoTe2, ACS Catal., 6 (11), 7393–7397 (2016) [DOI: 10.1021/acscatal.6b01878]

52. Peng, H.; Yang, Z-H.; Perdew, J.P.; Sun, J.; VERSATILE VAN DER WAALS DENSITY FUNCTIONAL BASED ON A META-GENERALIZED GRADIENT APPROXIMATION, Phys. Rev. X, 6 (4), 041005/1-15 (2016) [DOI: 0.1103/PhysRevX.6.041005]

50. Yang, Y.; Davidson, E.R.; Yang, W.; NATURE OF GROUND AND ELECTRONIC EXCITED STATES OF HIGHER ACENES, PNAS, 113 (35), E5098-E5107 (2016) [DOI: 10.1073/pnas.1606021113]

49. Yang, Y.; Shen, L.; Zhang, D.; Yang, W.; CONICAL INTERSECTIONS FROM PARTICLE-PARTICLE APPROXIMATIONS; RANDOM PHASE AND TAMM-DANCOFF APPROXIMATIONS, J. Phys. Chem. Lett, 7 (13), 2407-2411 (2016) [DOI: 10.1021/acs.jpclett.6b00936]

45. Sun, J.; Perdew, J.P.; Yang, Z.; Peng, H.; NEAR-LOCALITY OF EXCHANGE AND CORRELATION DENSITY FUNCTIONALS FOR 1- AND 2-ELECTRON SYSTEMS, J. Chem. Phys., 144 (19), 191001/1-5 (2016) [DOI: 10.1063/1.4950845]

44. Yang, Z.; Peng, H.; Sun, J.; Perdew, J.P.; MORE-REALISTIC BAND GAPS FROM META-GENERALIZED GRADIENT APPROXIMATIONS: ONLY IN A GENERALIZED KOHN-SHAM SCHEME, Phys. Rev. B, 93 (20), 205205/1-9 (2016) [DOI: 10.1103/PhysRevB.93.205205]

40. Sun, J.; Remsing, R.C.; Zhang, Y.; Sun, Z.; Ruzsinszky, A.; Peng, H.; Yang, Z.; Paul, A.; Waghmare, U.; Wu, X.; Klein, M.L.; Perdew, J.P.; ACCURATE FIRST-PRINCIPLE STRUCTURES AND ENERGIES OF DIVERSELY BONDED SYSTEMS FROM AN EFFICIENT DENSITY FUNCTIONAL, Nat. Chem., 8, 831-836 (2016) [DOI: 10.1038/nchem.2535]

37. Yu, L.; Ruzsinszky, A.; Perdew, J. P.; BENDING TWO-DIMENSIONAL MATERIALS TO CONTROL CHARGE LOCALIZATION AND FERMI-LEVEL SHIFT, Nanolett., 16 (4), 2444-2449 (2016) [DOI: 10.1021/acs.nanolett.5b05303]

36. Kitchaev, D.A.; Peng, H.; Liu, Y.; Sun, J.; Perdew, J.P.; Ceder, G.; THE ENERGETICS OF MnO2 POLYMORPHS IN DENSITY FUNCTIONAL THEORY, Phys. Rev. B, 93 (4), 045132/1-5 (2016) [DOI: 10.1103/PhysRevB.93.045132]

35. Perdew, J.P.; Sun, J.; Martin, R.M.; Delley, B.; SEMILOCAL DENSITY FUNCTIONALS AND CONSTRAINT SATISFACTION, Int. J. Quantum Chem., 116 (11), 847-851 (2016) [DOI: 10.1002/qua.25100]

32. Perdew, J.P.; Sun, J.; Garza, A.J.; Scuseria, G.E.; INTENSIVE ATOMIZATION ENERGY: RE-THINKING A METRIC FOR ELECTRONIC-STRUCTURE- THEORY METHODS, Z. Phys. Chem., 230 (5-7), 737-742 (2016) [DOI: 10.1515/zpch-2015-0713]

31. Yang, Y.; Burke, K.; Yang, W.; ACCURATE ATOMIC QUANTUM DEFECTS FROM PARTICLE-PARTICLE RANDOM PHASE APPROXIMATION, Mol. Phys., 114 (7-8), 1189-1198 (2016) [DOI: 10.1080/00268976.2015.1123316]

30. Garza, A.J.; Bulik, I.W.; Sousa Alencar, A.G.; Sun, J.; Perdew, J.P.; Scuseria, G.E.; COMBINATIONS OF COUPLED CLUSTER, DENSITY FUNCTIONALS, AND THE RANDOM PHASE APPROXIMATION FOR DESCRIBING STATIC AND DYNAMIC CORRELATION, AND VAN DER WAALS INTERACTIONS, Mol. Phys., 114 (7-8), 997-1018 (2016) [DOI: 10.1080/00268976.2015.1123315]

25. Garza, A.J.; Bulik, I.W.; Henderson, T.M.; Scuseria, G.E.; RANGE SEPARATED HYBRIDS OF PAIR COUPLED CLUSTER DOUBLES AND DENSITY FUNCTIONALS, Phys. Chem. Chem. Phys., 17 (34), 22412–22422 (2015) [DOI: 10.1039/C5CP02773J]

23. Garza, A.J.; Scuseria, G.E.; ON THE EQUIVALENCE OF LIST AND DIIS METHODS FOR CONVERGENCE ACCELERATION, J. Chem. Phys., 142 (16), 164104/1-5 (2015) [DOI: 10.1063/1.4919283]

22. Garza, A.J.; Bulik, I.W.; Henderson, T.M.; Scuseria, G.E.; SYNERGY BETWEEN PAIR COUPLED CLUSTER DOUBLES AND PAIR DENSITY FUNCTIONAL THEORY, J. Chem. Phys., 142 (4), 044109/1-7 (2015) [DOI: 10.1063/1.4906607]

21. Garza, A.J.; Scuseria, G.E.; Ruzsinszky, A.; Sun, J.; Perdew, J.P.; THE TWO PILLARS: DENSITY AND SPIN-DENSITY FUNCTIONAL THEORIES, Mol. Phys., 114 (7-8), 928-931 (2015) [DOI: 10.1080/00268976.2015.1114165]

20. Li, C.; Lu, J.; Yang, W.; GENTLEST ASCENT DYNAMICS FOR CALCULATING FIRST EXCITED STATE AND EXPLORING ENERGY LANDSCAPE OF KOHN-SHAM DENSITY FUNCTIONALS, J. Chem. Phys., 143 (22), 224110/1-8 (2015) [DOI: 10.1063/1.4936411]

7. Zhang, D.; Peng, D.; Zhang, P.; Yang, W.; ANALYTIC GRADIENTS, GEOMETRY OPTIMIZATION AND EXCITED STATE POTENTIAL ENERGY SURFACES FROM THE PARTICLE-PARTICLE RANDOM PHASE APPROXIMATION, Phys. Chem. Chem. Phys., 17 (2), 1025-1038 (2015) [DOI: 10.1039/c4cp04109g]

5. Henderson, T.M.; Bulik, I.W.; Stein, T.; Scuseria, G. E.; SENIORITY-BASED COUPLED CLUSTER THEORY, J. Chem. Phys., 141 (24), 244104/1-10 (2014) [DOI: 10.1063/1.4904384]

Thrust II: Modeling and Computation

218. Remsing, R.C.; Klein, M.L., A NEW PERSPECTIVE ON LONE PAIR DYNAMICS IN HALIDE PEROVSKITES, APL Materials, 8 (5), 050902/1-6 (2020) [DOI: 10.1063/5.0001908]

215. Yu, J.; Fiorin, G.; Peng, H.; Klein, M.L.; Perdew, J.P., DIFFERENT BONDING TYPES ALONG EACH CRYSTALLOGRAPHIC AXIS: COMPUTATIONAL STUDY OF POLY/(p-phenylene terephthalamide), Physical Review Materials, 4 (5), 055601/1-7 (2020) [DOI: 10.1103/PhysRevMaterials.00.005600]

214. Pulkkinen, A.; Barbiellini, B.; Nokelainen, J.; Sokolovskiy, V.; Baigutlin, D.; Miroshkina, O.; Zagrebin, M.; Buchelnikov, V.; Lane, C.; Markiewicz, R.S.; Bansil, A.; Sun, J.; Pussi, K.; Lähderanta, E., COULOMB CORRELATION IN NONCOLLINEAR ANTIFERROMAGNETIC α-Mn, Phys. Rev. B, 101 (7), 075115/1-5 (2020) [DOI: 10.1103/PhysRevB.101.075115]

213. Trainer, D.J.; Wang, B.; Bobba, F.; Samuelson, N.; Xi, X.; Zasadzinski, J.; Nieminen, J.; Bansil, A.; Iavarone, M., PROXIMITY-INDUCED SUPERCONDUCTIVITY IN MONOLAYER MoS2, ACS Nano, Accepted, (2020) [DOI: 10.1021/acsnano.9b07475]

211. Wang, R.; Carnevale, V.; Klein, M.L.; Borguet, E., FIRST-PRINCIPLES CALCULATION OF WATER PKA USING THE NEWLY DEVELOPED SCAN FUNCTIONAL, J. Phys. Chem. Lett., 11 (1), 54-59 (2020) [DOI: 10.1021/acs.jpclett.9b02913]

209. Zhou, S.; Nig, J.; Sun, J.; Srolovitz, D.J., COMPOSITION-INDUCED TYPE I AND DIRECT BANDGAP TRANSITION METAL DICHALCOGENIDES ALLOY VERTICAL HETEROJUNCTIONS, Nanoscale, 12 (1), 201-209 (2020) [DOI: 10.1039/C9NR08345F]

208. Zhang, Y.; Lane, C.; Furness, J.W.; Barbiellini, B.; Perdew, J.P.; Markiewicz, R.S.; Bansil, A.; Sun, J., COMPETING STRIPE AND MAGNETIC PHASES IN THE CUPRATES FROM FIRST PRINCIPLES, PNAS, 117 (1), 68-72 (2020) [DOI: 10.1073/pnas.1910411116]

207. Zeng, J.; Zhang, J.-F.; Qin, W.; Cui, P.; Yan, Q.; Zhang, Z., VARYING TOPOLOGICAL PROPERTIES OF TWO-DIMENSIONAL HONEYCOMB LATTICES COMPOSED OF ENDOHEDRAL FULLERENES, Phys. Rev. B, 100 (4), 045143/1-6 (2019) [DOI: 10.1103/PhysRevB.100.045143]

205. Berry, J.; Ristić, S.; Zhou, S.; Park, J.; Srolovitz, D.J., THE MOSES DYNAMIC OMNIGAMI PARADIGM FOR SMART SHAPE AND COMPOSITION PROGRAMMABLE 2D MATERIALS, Nat Commun., 10, 5210/1-13 (2019) [DOI: 10.1038/s41467-019-12945-5]

201. Patra, A.; Peng, H.; Sun, J.; Perdew, J.P., RETHINKING CO ADSORPTION ON TRANSITION-METAL SURFACES: EFFECT OF DENSITY-DRIVEN SELF-INTERACTION ERRORS, Phys. Rev. B, 100 (3), 035442/1-8 (2019) [DOI: 10.1103/PhysRevB.100.035442]

198. Maghirang, A.B.; Huang, Z.-Q.; Villaos, R.A.B.; Hsu, C.-H.; Feng, L.-Y.; Florido, E.; Lin, H.; Bansil, A.; Chuang, F.-C., PREDICTING TWO-DIMENSIONAL TOPOLOGICAL PHASES IN JANUS MATERIALS BY SUBSTITUTIONAL DOPING IN TRANSITION METAL DICHALCOGENIDE MONOLAYERS, npj 2D Mater Appl, 3, 35/1-8 (2019) [DOI: 10.1038/s41699-019-0118-2]

197. Remsing, R.C.; Klein, M.L., LONE PAIR ROTATIONAL DYNAMICS IN SOLIDS, Phys. Rev. Lett., 124 (6), 066001/1-6 (2019) [DOI:10.1103/PhysRevLett.124.066001]

196. Yu, L.; Yan, Q.; Ruzsinszky, A., KEY ROLE OF ANTIBONDING ELECTRON TRANSFER IN BONDING ON SOLID SURFACES, Phys. Rev. Materials, 3 (9), 09281(R)/1-6 (2019) [DOI: 10.1103/PhysRevMaterials.3.092801]

195. Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Kaprzyk, S.; Tsuji, N.; Yamamoto, K.; Terasaka, A.; Hoshi, K.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A., IDENTIFICATION OF FERRIMAGNETIC ORBITALS PREVENTING SPINEL DEGRADATION BY CHARGE ORDERING IN LixMn2O4, Phys. Rev. B, 100 (20), 205104/1-7 (2019) [DOI: 10.1103/PhysRevB.100.205104]

194. Zhang, W.; Hu, Y.; Pan, J.; Zhang, J.; Cui, J.; Yan, Q.; Ren, S., HIGH CURRENT CARRYING AND THERMAL CONDUCTIVE COPPER-CARBON CONDUCTORS, Nanotechnology, 30 (18), 185701/1-9 (2019) [DOI: 10.1088/1361-6528/ab013e]

193. Remsing, R.C.; Klein, M.L., HALOGEN BOND STRUCTURE AND DYNAMICS FROM MOLECULAR SIMULATIONS, J. Phys. Chem. B, 123 (29), 6266-6273 (2019) [DOI: 10.1021/acs.jpcb.9b04820]

192. Nepal, N.K.; Yu, L.; Yan, Q.; Ruzsinszky, A., FIRST-PRINCIPLES STUDY OF MECHANICAL AND ELECTRONIC PROPERTIES OF BENT MONOLAYER TRANSITION METAL DICHALCOGENIDES, Phys. Rev. Materials, 3 (7), 073601/1-12 (2019) [DOI: 10.1103/PhysRevMaterials.3.073601]

189. Hennighausen, Z.; Lane, C.; Buda, I.G.; Mathur, V.K.; Bansil, A.; Kar, S., EVIDENCE OF A PURELY ELECTRONIC TWO-DIMENSIONAL LATTICE AT THE INTERFACE OF TMD/Bi2Se3 HETEROSTRUCTURES, Nanoscale, 11 (34), 15929-15938 [DOI: 10.1039/C9NR04412D]

188. Stephen, G.M.; Lane, C.; Buda, I.G.; Graf, D.; Kaprzyk, S.; Barbiellini, B.; Bansil, A.; Heiman, D., ELECTRICAL AND MAGNETIC PROPERTIES OF THIN FILMS OF THE SPIN-FILTER MATERIAL CrVTiAl, Phys. Rev B, 99 (22), 224207/1-8 (2019) [DOI: 10.1103/PhysRevB.99.224207]

187. DelloStritto, M.J.; Thenuwara, A.C.; Klein, M.L.; Strongin, D.R., EFFECT OF INTERLAYER CO2+ ON STRUCTURE AND CHARGE TRANSFER IN NIFE LAYERED DOUBLE HYDROXIDES, J. Phys. Chem. C, 123 (22), 13593-13599 (2019) [DOI: 10.1021/acs.jpcc.9b01671]

186. Mannix, A.J.; Saari, T.; Kiraly, B.; Fisher, B.L.; Hsu, C.-H.; Huang, Z.-Q.; Chuang, F.-C.; Nieminen, J.; Lin, H.; Bansil, A.; Hersam, M.C.; Guisinger, N.P, EDGE STATES IN THE HONEYCOMB RECONSTRUCTION OF TWO-DIMENSIONAL SILICON NANOSHEETS, Appl. Phys. Lett., 115 (2), 023102/1-5 (2019) [DOI: 10.1063/1.5095414]

185. Yan, Q.; Ruzsinszky, A.; Yu, L., CHEMISORPTION CAN REVERSE DEFECT–DEFECT INTERACTION ON HETEROGENEOUS CATALYST SURFACES, J. Phys. Chem. Lett., 10 (23), 7311-7317 (2019) [DOI: 10.1021/acs.jpclett.9b02681]

184. DelloStritto, M.; Klein, M.L.; Borguet, E., BOND-DEPENDENT THOLE MODEL FOR POLARIZABILITY AND SPECTROSCOPY, J. Phys. Chem. A, 123 (25), 5378-5387 (2019) [DOI: 10.1021/acs.jpca.8b12011]

181. Markiewicz, R.S.; Zhang, Y.; Lane, C.; Barbiellini, B.; Sun, J.; Bansil, A., A FIRST-PRINCIPLES-BASED STUDY OF THE THERMODYNAMICS OF COMPETING LOW-ENERGY STATES IN CORRELATED MATERIALS: EXAMPLE OF CUPRATES, arXix, Preprint, (2019) [arXiv:1906.05217v1 (cond-mat.str-el)]

180. Wang, R.; DelloStritto, M.; Remsing, R.C.; Carnevale, V.; Klein, M.L.; Borguet, E., SODIUM HALIDE ADSORPTION AND WATER STRUCTURE AT THE Α-ALUMINA(0001)/WATER INTERFACE, J. Phys. Chem. C, 123 (25), 15618-15628 (2019) [DOI: 10.1021/acs.jpcc.9b03054]

179. Yasini, P.; Afsari, S.; Peng, H.; Pikma, P.; Perdew, J.P.; Borguet, E., POTENTIAL-INDUCED HIGH-CONDUCTANCE TRANSPORT PATHWAYS THROUGH SINGLE-MOLECULE JUNCTIONS, J. Am. Chem. Soc., 141 (25), 10109-10116 (2019) [DOI: 10.1021/jacs.9b05448]

178. Xu, J.; Chen, M.; Zhang, C.; Wu, X., FIRST-PRINCIPLES STUDY OF THE INFRARED SPECTRUM IN LIQUID WATER FROM A SYSTEMATICALLY IMPROVED DESCRIPTION OF H-BOND NETWORK, Physical Review B., 99 (20), 205123/1-7 (2019) [DOI:10.1103/PhysRevB.99.205123]

173. DelloStritto, M.J.; Piontek, S.M.; Klein, M.L.; Borguet, E., EFFECT OF FUNCTIONAL AND ELECTRON CORRELATION ON THE STRUCTURE AND SPECTROSCOPY OF THE Al2O3(001)–H2O INTERFACE, J. Phys. Chem. Lett., 10, 2031-2036 (2019) [DOI: 10.1021/acs.jpclett.9b00016]

172. Sil, D.; Lane, C.; Glor, E.; Gilroy, K.D.; Sylla, S.; Barbiellini, B.; Markiewicz, R.; Hajfathalian, M.; Neretina, S.; Bansil, A.; Fakhraai, Z.; Borguet, E., SYNTHESIS AND PROPERTIES OF Au HYDRIDE, ChemistrySelect, 4 (14), 4287-4292 (2019) [DOI:10.1002/slct.201900925]

171. Ning, J.; Furness, J.W.; Zhang, Y.; Thenuwara, A.C.; Remsing, R.C.; Klein, M.L.; Strongin, D.R.; Sun, J., TUNABLE CATALYTIC ACTIVITY OF COBALT-INTERCALATED LAYERED MnO2 FOR WATER OXIDATION THROUGH CONFINEMENT AND LOCAL ORDERING, Journal of Catalysis, 374, 143-149 (2019) [DOI:10.1016/j.jcat.2019.04.037]

170. Hennighausen, Z.; Lane, C.; Benabbas, A.; Mendez, K.; Eggenberger, M.; Champion, P.M.; Robinson, J.T.; Bansil, A.; Kar, S., OXYGEN-INDUCED IN-SITU MANIPULATION OF THE INTERLAYER COUPLING AND EXCITON RECOMBINATION IN Bi2Se3/MoS2 2D HETEROSTRUCTURES, ACS Appl. Mater. Interfaces, 11 (17), 15913-15921(2019) [DOI:10.1021/acsami.9b02929]

167. Remsing, R.C.; Klein, M.L., EXPONENTIAL SCALING OF WATER EXCHANGE RATES WITH ION INTERACTION STRENGTH FROM THE PERSPECTIVE OF DYNAMIC FACILITATION THEORY, J. Phys. Chem. A, 123 (5), 1077-1084 (2019) [DOI:10.1021/acs.jpca.8b09667]

166. Sun, Y.; Pan, J.; Zhang, Z.; Zhang, K.; Liang, J.; Wang, W.; Yuan, Z.; Hao, Y.; Wang, B.; Wang, J.; Wu, Y.; Zheng, J.; Jiao, L.; Zhou, S.; Liu, K.; Cheng, C.; Duan, W.; Xu, Y.; Yan, Q.; Liu, K., ELASTIC PROPERTIES AND FRACTURE BEHAVIORS OF BIAXIALLY DEFORMED, POLYMORPHIC MoTe2, Nano Letters, 19 (2), 761-769 (2019) [DOI:10.1021/acs.nanolett.8b03833]

163. Sun, Z.; Zheng, L.; Chen, M.; Klein, M.L.; Paesani, F.; Wu, X., X-RAY ABSORPTION SPECTRAL SIGNATURE OF QUANTUM NUCLEI IN LIQUID WATER, ChemRxiv., Preprint, (2018) [DOI: 10.26434/chemrxiv.6242030.v1]

162. Huang, S.-M.; Hsu, C.-H.; Xu, S.-Y.; Lee, C.-C.; Shiau, S.-Y.; Lin, H.; Bansil, A., TOPOLOGICAL SUPERCONDUCTOR IN QUASI-ONE-DIMENSIONAL Tl2−xMo6Se6, Physical Review B, 97 (1), 014510/1-9 (2018) [DOI:10.1103/PhysRevB.97.014510]

157. Karu, K.; Mišin, M.; Ers, H.; Sun, J.; Ivaništšev, V., PERFORMANCE OF SCAN DENSITY FUNCTIONAL FOR A SET OF IONIC LIQUID ION PAIRS, Int. J. Quantum Chem., 118 (13), e25582/1-11 (2018) [DOI: 10.1002/qua.25582]

156. Qiao, Q.; Zhou, S.; Tao, J.; Zheng, J.-C.; Wu, L.; Ciocys, S.T.; Iavarone, M.; Srolovitz, D.J.; Karapetrov, G.; Zhu, Y., OBSERVATION OF ANISOTROPIC CHARGE DENSITY WAVE IN LAYERED 1T-TISE2, Microscopy and Microanalysis, 24(S1), 230-231 (2018) [DOI: 10.1017/S1431927618001642]

155. Sorkin, V.; Cai, Y.Q.; Srolovitz, D.J.; Zhang, Y.W., MECHANICAL TWINNING IN PHOSPHORENE, Extreme Mechanics Letters, 19, 15-19 (2018) [DOI: 10.1016/j.eml.2017.12.001]

154. Berry, J.; Zhou, S.; Han, J.; Srolovitz, D.J.; Haataja, M.P., DOMAIN MORPHOLOGY AND MECHANICS OF THE H/T’ TRANSITION METAL DICHALCOGENIDE MONOLAYERS, Phys. Rev. Materials, 2 (11), 114002/1-20 (2018) [DOI:10.1103/PhysRevMaterials.2.114002]

153. Mo, Y.; Tang, H.; Bansil, A.; Tao, J., ACCURATE LATTICE GEOMETRICAL PARAMETERS AND BULK MODULI FROM A SEMILOCAL DENSITY FUNCTIONAL, AIP Advances, 8 (9), 095209/1-8 (2018) [DOI:10.1063/1.5050241]

152. Shi, W.; Callewaert, V.; Barbiellini, B.; Saniz, R.; Butterling, M.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Brück, E.; Partoens, B.; Bansil, A.; Eijt, S.W.H., NATURE OF POSITRON STATE IN CdSe QUANTUM DOTS, Phys. Rev. Lett., 121 (5), 057401/1-6 (2018) [DOI:10.1103/PhysRevLett.121.057401]

150. Chakraborty, H.; Moqurampelly, S.; Yadav, V.K.; Waghmare, U.V.; Klein, M.L., PHONONS AND THERMAL CONDUCTING PROPERTIES OF BOROCARBONITRIDE (BCN) NANOSHEETS, Nanoscale, 10 (47), 22148-22154 (2018) [DOI:10.1039/c8nr07373b]

149. 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]

148. 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]

147. 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]

139. 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]

138. 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]

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133. 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 (6), 060403(R)/1-7 (2018) [DOI:10.1103/PhysRevMaterials.2.060403]

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130. 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 B, 122 (2), 847-854 (2018) [DOI: 10.1021/acs.jpcb.7b06935]

129. 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]

128. 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]

126. 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]

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115. 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]

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101. 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 Materials, 3, 39/1-7 (2017) [DOI: 10.1038/s41524-017-0044-9]

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Thrust III: Experiment

219. Attanayake, N.H.; Dheer, L.; Thenuwara, A.C.; Abeyweera, S.C.; Collins, C.; Waghmare, U.V.; Strongin, D.R., Ni- AND Co-SUBSTITUTED METALLIC MoS2 FOR THE ALKALINE HYDROGEN EVOLUTION REACTION, ChemElectroChem, 7, 1-11 (2020) [DOI:10.1002/celc.202000532]

213. Trainer, D.J.; Wang, B.; Bobba, F.; Samuelson, N.; Xi, X.; Zasadzinski, J.; Nieminen, J.; Bansil, A.; Iavarone, M., PROXIMITY-INDUCED SUPERCONDUCTIVITY IN MONOLAYER MoS2, ACS Nano, Accepted, (2020) [DOI: 10.1021/acsnano.9b07475]

211. Wang, R.; Carnevale, V.; Klein, M.L.; Borguet, E., FIRST-PRINCIPLES CALCULATION OF WATER PKA USING THE NEWLY DEVELOPED SCAN FUNCTIONAL, J. Phys. Chem. Lett., 11 (1), 54-59 (2020) [DOI: 10.1021/acs.jpclett.9b02913]

210. Li, G.; Chen, Z.; Li, Y.; Zhang, D., Yang, W.; Liu, Y.; Cao, L., ENGINEERING SUBSTRATE INTERACTION TO IMPROVE HYDROGEN EVOLUTION CATALYSIS OF MONOLAYER MOS2 FILMS BEYOND PT, ACS Nano, Accepted, (2020) [DOI: 10.1021/acsnano.9b07324]

204. Trainer, D.J.; Zhang, Y.; Bobba, F.; Xi, X.; Hla, S.-W.; Iavarone, M., THE EFFECTS OF ATOMIC-SCALE STRAIN RELAXATION ON THE ELECTRONIC PROPERTIES OF MONOLAYER MOS2, ACS Nano, 13 (7), 8284-8291 (2019) [DOI: 10.1021/acsnano.9b03652]

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Forum A: Properties