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CCDM's Publications

248. Wang, R.; Klein, M.L.; Carnevale, V.; Borguet, E., INVESTIGATIONS OF WATER/OXIDE INTERFACES BY MOLECULAR DYNAMICS SIMULATIONS, WIREs Comput Mol Sci., e1537/1-26 (2021) [DOI:10.1002/wcms.1537]

247. Ehlert, S.; Huniar, U.; Ning, J.; Furness, J.W.; Sun, J.; Kaplan, A.D.; Perdew, J.P.; Brandenburg, J.G., r2SCAN-D4: DISPERSION CORRECTED META- GENERALIZED GRADIENT APPROXIMATION FOR GENERAL CHEMICAL APPLICATIONS, J. Chem. Phys., 154 (6), 061101/1-9 (2021) [DOI:10.1063/5.0041008]

246. Pietro, P.D.; Golalikhani, M.; Wijesekara, K.; Chaluvadi, S.K.; Orgiani, P.; Xi, X.; Lupi, S.; Perucchi, A., SPECTROSCOPIC EVIDENCE OF A DIMENSIONALITY-INDUCED METAL-TO- INSULATOR TRANSITION IN THE RUDDLESDEN−POPPER Lan+1NinO3n+1 SERIES, ACS Appl. Mater. Interfaces, 13 (5), 6813−6819 (2021) [DOI:10.1021/acsami.0c19577]

245. Prakash, P.; Ardhra, S.; Fall, B.; Zdilla, M.J.; Wunder, S.L.; Venkatnathan A., SOLVATE SPONGE CRYSTALS OF (DMF)3NaClO4: REVERSIBLE PRESSURE/TEMPERATURE CONTROLLED JUICING IN A MELT/PRESS-CASTABLE SODIUM-ION CONDUCTOR, Chem. Sci., 12 (15), 5574–5581 (2021) [DOI: 10.1039/d0sc06455f]

244. Nepal, N.K.; Kaplan, A.D.; Pitarke, J.M.; Ruzsinszky, A., PROGRESS TOWARDS UNDERSTANDING ULTRANONLOCALITY: WAVEVECTOR AND FREQUENCY DEPENDENCE OF EXCHANGE-CORRELATION MODEL KERNELS, Preprint, (2021) [arXiv:2105.11451]

243. Bhattarai, P.; Santra, B.; Wagle, K.; Yamamoto, Y.; Zope, R.R.; Ruzsinszky, A.; Jackson, K.A.; Perdew, J.P., EXPLORING AND ENHANCING THE ACCURACY OF INTERIOR-SCALED PERDEW–ZUNGER SELF- INTERACTION CORRECTION, J. Chem. Phys., 154 (9), 094105/1-12 (2021) [DOI:10.1063/5.0041646]

242. Kaplan, A.D.; Clark, S.J.; Burke, K.; Perdew, J.P., CALCULATION AND INTERPRETATION OF CLASSICAL TURNING SURFACES IN SOLIDS, npj Computational Materials, 7 (25), 1-10 (2021) [DOI:10.1038/s41524-020-00479-0]

241. Bhullar, R.K.; Zdilla, M.J.; Klein, M.L.; Remsing, R.C., EFFECT OF WATER FRUSTRATION ON WATER OXIDATION CATALYSIS IN THE NANOCONFINED INTERLAYERS OF LAYERED MANGANESE OXIDES BIRNESSITE AND BUSERITE, J. Mat. Chem. A., 9 (11), 6924-6932, (2021) [DOI: 10.1039/d0ta09635k]

240. Attanayake, N.H.; Banjade, H.R.; Thenuwara, A.C.; Anasori, B.; Yan, Q.; Strongin, D.R., ELECTROCATALYTIC CO2 REDUCTION ON EARTH ABUNDANT 2D Mo2C AND Ti3C2 MXenes, Chem. Commun., 57 (13), 1675-1678 (2021) [DOI:10.1039/D0CC05822J]

239. Banjade R. H.; Pan, J.; Yan, Q., MONOLAYER 2D SEMICONDUCTING TELLURIDES FOR HIGH-MOBILITY ELECTRONICS, Phys. Rev. Materials, 5 (1), 014005/1-6 (2021) [DOI:10.1103/PhysRevMaterials.5.014005]

238. Perdew, J.P.; Ruzsinszky, A.; Sun, J.; Nepal, N.K.; Kaplan, A.D., INTERPRETATIONS OF GROUND-STATE SYMMETRY BREAKING AND STRONG CORRELATION IN WAVEFUNCTION AND DENSITY FUNCTIONAL THEORIES, PNAS, 118 (4), e2017850118/1-6 (2021) [DOI:10.1073/pnas.2017850118]

237. Xu, J.; Sun, Z.; Zhang, C.; DelloStritto, M.; Klein, M.L.; Lu, D.; Wu, X., IMPORTANCE OF NUCLEAR QUANTUM EFFECTS ON THE HYDRATION OF CHLORIDE ION, Phys. Rev. Materials, 5 (1), L012801/1-6 (2021) [DOI:10.1103/PhysRevMaterials.5.L012801]

236. Anikin, A.; Schaller, R. D.; Wiederrecht, G.P.; Margine, E.R.; Mazin, I. I.; Karapetrov, G., ULTRAFAST DYNAMICS IN NORMAL AND CHARGE DENSITY WAVE PHASE OF 2H-NBSE2, Phys. Rev. B, 102 (20), 205139/1-10 (2020) [DOI:10.1103/PhysRevB.102.205139]

235. Gao, Z.; Wang, S.; Berry, J.; Zhang, Q.; Gebhardt, J.; Parkin, W.M.; Avila, J.; Yi, H.; Chen, C.; Hurtado-Parra, S.; Drndić, M.; Rappe, A.M.; Srolovitz, D.J.; Kikkawa1, J.M.; Luo, Z.; Asensio, M.C.; Wang, F.; & Johnson, A.T.C., LARGE-AREA EPITAXIAL GROWTH OF CURVATURE-STABILIZED ABC TRILAYER GRAPHENE, Nature Communications, 11, 546/1-10 (2020) [DOI:10.1038/s41467-019-14022-3]

234. Alimohammadi, F., STUDIES OF 2D LAYERED MnO2 AND MoS2 FOR ANTIBACTERIAL AND ELECTROCHEMICAL APPLICATIONS, Dissertation, Temple University, (2020).

233. Zhang, Y.-F.; Pan, J.; Banjade, R. H.; Yu, J.; Lin, H.; Bansil, A.; Du, S.; Yan, Q., TWO-DIMENSIONAL MX DIRAC MATERIALS AND QUANTUM SPIN HALL INSULATORS WITH TUNABLE ELECTRONIC AND TOPOLOGICAL PROPERTIES, Nano Res., (2020) [DOI:10.1007/s12274-020-3022-3]

232. Zhang, R.; Lane, C.; Singh, B.; Nokelainen, J.; Barbiellini, B.; Markiewicz, R.S.; Bansil, A.; Sun, J., F-ELECTRON AND MAGNETIC ORDERING EFFECTS IN NICKELATES LaNiO2 AND NdNiO2: REMARKABLE ROLE OF THE CUPRATE-LIKE 3DX2−Y2 BAND, Preprint, [arXiv:2009.05816]

231. Nokelainen, J.; Lane, C.; Markiewicz, R.S.; Barbiellini, B.; Pulkkinen, A.; Singh, B.; Sun, J.; Pussi, K.; Bansil, A., AB INTIO DESCRIPTION OF THE Bi2Sr2CaCu2O8+δ ELECTRONIC STRUCTURE, Physical Review B, 101 (21), 214523/1-8 (2020) [DOI:10.1103/PhysRevB.101.214523]

230. Pokharel, K.; Lane, C.; Furness, J.W.; Zhang, R.; Ning, J.; Barbiellini, B.; Markiewicz, R.S.; Zhang, Y.; Bansil, A.; Sun, J., AB INTIO DESCRIPTION OF THE ELECTRONIC STRUCTURE OF HIGH-TEMPERATURE CUPRATE SUPERCONDUCTORS: A COMPARATIVE DENSITY FUNCTIONAL STUDY, Preprint, [arXiv:2004.08047]

229. Lane, C.; Zhang, Y.; Furness, J.W.; Markiewicz, R.S.; Barbiellini, B.; Sun, J.; Bansil, A., FIRST-PRINCIPLES CALCULATION OF SPIN AND ORBITAL CONTRIBUTIONS TO MAGNETICALLY ORDERED MOMENTS IN Sr2IrO4, Phys. Rev. B, 101 (15), 155110/1-10 (2020) [DOI: 10.1103/PhysRevB.101.155110]

228. Zhang, R.; Singh, B.; Lane, C.; Kidd, J.; Zhang, Y.; Barbiellini, B.; Markiewicz, R.S. Bansil, A.; Sun, J., UNDERSTANDING THE QUANTUM OSCILLATION SPECTRUM OF HEAVY-FERMION COMPOUND SMB6, Preprint, [arXiv:2003.11052]

227. Jin, Y.; Ru, X.; Su, N.Q.; Mei, Y.; Beratan, D.N.; Zhang, P.; Yang, W., REVISITING THE HOLE SIZE IN DOUBLE HELICAL DNA WITH LOCALIZED ORBITAL SCALING CORRECTIONS, J. Phys. Chem. B, 124 (16), 3428−3435 (2020) [DOI:10.1021/acs.jpcb.0c03112]

226. Jin, Y.; Su, N.Q.; Chena, Z.; Yang, W., INTRODUCTORY LECTURE: WHEN THE DENSITY OF THE NONINTERACTING REFERENCE SYSTEM IS NOT THE DENSITY OF THE PHYSICAL SYSTEM IN DENSITY FUNCTIONAL THEORY, Faraday Discuss., (2020) [DOI: 10.1039/d0fd00102c]

225. Pan, J.; Zhang, Y-F.; Zhang, J.; Banjade1, H.; Yu, J.; Yu, L.; Du, S.; Ruzsinszky, A.; Hu, Z.; Yan, Q., AUXETIC TWO-DIMENSIONAL TRANSITION METAL SELENIDES AND HALIDES, npj Computational Materials, 6, 154/1-6 (2020) [DOI:10.1038/s41524-020-00424-1]

224. Nepal, N.K.; Adhikari, S.; Neupane, B.; Ruzsinszky, A.; FORMATION ENERGY PUZZLE IN INTERMETALLIC ALLOYS: RANDOM PHASE APPROXIMATION FAILS TO PREDICT ACCURATE FORMATION ENERGIES, Phys. Rev. B, 102 (20), 205121/1-12 (2020) [DOI:10.1103/PhysRevB.102.205121]

223. Zhang, C.; Zhang, L.; Xu, J.; Tang, F.; Santra, B.; Wu, X., ISOTOPE EFFECTS IN X-RAY ABSORPTION SPECTRA OF LIQUID WATER, Physical Review B, 102 (11), 115155 (2020) [DOI: 10.1103/PhysRevB.102.115155]

222. Piontek, S.M.; DelloStritto, M.; Mandal, B.; Marshall, T.; Klein, M.L.; Borguet, E., PROBING HETEROGENEOUS CHARGE DISTRIBUTIONS AT THE α‐Al2O3(0001)/ H2O INTERFACE, J. Am. Chem. Soc., 142 (28), 12096–12105 (2020) [DOI:10.1021/jacs.0c01366]

221. Furness, J.W.; Kaplan, A.D.; Ning, J.; Perdew, J.P.; Sun, J., ACCURATE AND NUMERICALLY EFFICIENT R2SCAN META- GENERALIZED GRADIENT APPROXIMATION, Journal of Physical Chemistry Letters, 11 (19), 8208-8215 (2020) [DOI:10.1021.acs.jpclett.0c02405]

220. Kaplan, A.D.; Santra, B.; Bhattarai, P.; Wagle, K.; Chowdhury, T.U.R.; Bhetwal, P.; Yu, J.; Tang, H.; Levy, M.; Perdew, J.P., SIMPLE HYDROGENIC ESTIMATES FOR THE EXCHANGE AND CORRELATION ENERGIES OF ATOMS AND ATOMIC IONS, WITH IMPLICATIONS FOR DENSITY FUNCTIONAL THEORY, Journal of Chemical Physics, 153 (7), 074117/1-7 (2020) [DOI:10.1063/5.0017805]

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]

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]

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, 117 (21), 11283-11288 (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, 101 (19), 195426/1-11 (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]

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, 14 (3), 2718-2728 (2020) [DOI: 10.1021/acsnano.9b07475]

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]

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, 14 (2), 1707-1714 (2020) [DOI: 10.1021/acsnano.9b07324]

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]

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]

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]

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]

203. Li, H.; Marshall, T.; Aulin, Y.V.; Thenuwara, A.C.; Zhao, Y.; Borguet, E.; Strongin, D.R.; Ren, F., STRUCTURAL EVOLUTION AND ELECTRICAL PROPERTIES OF METAL ION-CONTAINING POLYDOPAMINE, J Mater Sci., 54 (8), 6393-6400 (2019) [DOI: 10.1007/s10853-019-03337-7]

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]

200. Yu, Y.; Wijesekara, K.D.; Xi, X.; Willets, K.A., QUANTIFYING WAVELENGTH-DEPENDENT PLASMONIC HOT CARRIER ENERGY DISTRIBUTIONS AT METAL/SEMICONDUCTOR INTERFACES, ACS Nano, 13 (3), 3629-3637 (2019) [DOI: 10.1021/acsnano.9b00219]

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]

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]

191. Fall, B.; Prakash, P.; Gau, M.R.; Wunder, S.L.; Venkatnathan, A.; Zdilla, M.J., EXPERIMENTAL AND THEORETICAL INVESTIGATION OF THE ION CONDUCTION MECHANISM OF TRIS(ADIPONITRILE)PERCHLORATOSODIUM, A SELF-BINDING, MELT-CASTABLE CRYSTALLINE SODIUM ELECTROLYTE, Chem. Mater., 31 (21), 8850-8863 (2019) [DOI: 10.1021/acs.chemmater.9b02853]

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]

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]

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]

182. Gamini Rajapakse, R.M.; Attanayake, N.H.; Karunathilaka, D.; Steen, A.E.; Hammer, N.I.; Strongin, D.R.; Watkins, D.L., ADVANCES IN ELECTRO-COPOLYMERIZATION OF NIR EMITTING AND ELECTRONICALLY CONDUCTING BLOCK COPOLYMERS, J. Mater. Chem. C, 7 (11), 3168-3172 (2019) [DOI: 10.1039/C8TC06331A]

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]

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]

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