Jer-Lai Kuo, Ph.D. - Publications

Affiliations: 
2003 Ohio State University, Columbus, Columbus, OH 
Area:
Theoretical Chemistry of Clusters, Films, and Condensed Phases

118 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Tan JA, Kuo JL. A theoretical study on the infrared signatures of proton-bound rare gas dimers (Rg-H-Rg), Rg = {Ne, Ar, Kr, and Xe}. The Journal of Chemical Physics. 150: 124305. PMID 30927880 DOI: 10.1063/1.5090031  1
2018 Tan JA, Kuo JL. Multilevel Approach for Direct VSCF/VCI MULTIMODE Calculations with Applications to Large "Zundel" Cations. Journal of Chemical Theory and Computation. PMID 30427674 DOI: 10.1021/acs.jctc.8b00679  1
2017 Liao HY, Tsuge M, Tan JA, Kuo JL, Lee YP. Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N2-H(+)-N2, N2-D(+)-N2, and (15)N2-H(+)-(15)N2 in solid para-hydrogen. Physical Chemistry Chemical Physics : Pccp. PMID 28752865 DOI: 10.1039/c7cp03847j  1
2016 Tan JA, Li JW, Chiu CC, Liao HY, Huynh HT, Kuo JL. Tuning the vibrational coupling of H3O(+) by changing its solvation environment. Physical Chemistry Chemical Physics : Pccp. PMID 27791214 DOI: 10.1039/c6cp06326h  1
2016 Deshmukh A, Chiu CC, Chen YW, Kuo JL. Tunable Gravimetric and Volumetric Hydrogen Storage Capacities in Polyhedral Oligomeric Silsesquioxane Frameworks. Acs Applied Materials & Interfaces. PMID 27599537 DOI: 10.1021/acsami.6b06245  0.92
2016 Tan JA, Kuo JL. A closer examination of the coupling between ionic hydrogen bond (IHB) stretching and flanking group motions in (CH3OH)2H(+): the strong isotope effects. Physical Chemistry Chemical Physics : Pccp. PMID 27173598 DOI: 10.1039/c6cp00309e  0.92
2016 Fan X, Zheng WT, Kuo JL, Singh DJ, Sun CQ, Zhu W. Modulation of electronic properties from stacking orders and spin-orbit coupling for 3R-type MoS2. Scientific Reports. 6: 24140. PMID 27053462 DOI: 10.1038/srep24140  0.92
2016 Lin TJ, Hsing CR, Wei CM, Kuo JL. Structure prediction of the solid forms of methanol: an ab initio random structure searching approach. Physical Chemistry Chemical Physics : Pccp. PMID 26725921 DOI: 10.1039/c5cp06583f  0.96
2015 Tan JA, Kuo JL. Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond: The Case of (CH3OH)2H(.) The Journal of Physical Chemistry. A. PMID 26524596 DOI: 10.1021/acs.jpca.5b10554  0.96
2015 Li JW, Morita M, Takahashi K, Kuo JL. Features in Vibrational Spectra Induced by Ar-tagging for H3O(+)Arm m=0-3. The Journal of Physical Chemistry. A. PMID 26469266 DOI: 10.1021/acs.jpca.5b08898  0.96
2015 Lin SH, Kuo JL. Activating and tuning basal planes of MoO2, MoS2, and MoSe2 for hydrogen evolution reaction. Physical Chemistry Chemical Physics : Pccp. PMID 26467920 DOI: 10.1039/c5cp04760a  0.92
2015 Mineo H, Niu YL, Kuo JL, Lin SH, Fujimura Y. Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions. The Journal of Chemical Physics. 143: 084303. PMID 26328839 DOI: 10.1063/1.4927236  0.92
2015 Li YC, Hamashima T, Yamazaki R, Kobayashi T, Suzuki Y, Mizuse K, Fujii A, Kuo JL. Hydrogen-bonded ring closing and opening of protonated methanol clusters H(+)(CH3OH)n (n = 4-8) with the inert gas tagging. Physical Chemistry Chemical Physics : Pccp. 17: 22042-53. PMID 26235389 DOI: 10.1039/c5cp03379a  0.96
2015 Shishido R, Li YC, Tsai CW, Bing D, Fujii A, Kuo JL. An infrared spectroscopic and theoretical study on (CH3)3N-H(+)-(H2O)n, n = 1-22: highly polarized hydrogen bond networks of hydrated clusters. Physical Chemistry Chemical Physics : Pccp. PMID 25994099 DOI: 10.1039/c5cp01487e  0.96
2015 Putungan DB, Lin SH, Wei CM, Kuo JL. Li adsorption, hydrogen storage and dissociation using monolayer MoS2: an ab initio random structure searching approach. Physical Chemistry Chemical Physics : Pccp. 17: 11367-74. PMID 25849099 DOI: 10.1039/c5cp00977d  0.96
2015 Putungan DB, Lin SH, Kuo JL. A first-principles examination of conducting monolayer 1T′-MX2 (M = Mo, W; X = S, Se, Te): Promising catalysts for hydrogen evolution reaction and its enhancement by strain Physical Chemistry Chemical Physics. 17: 21702-21708. DOI: 10.1039/c5cp03799a  0.96
2015 Lin RJ, Nguyen QC, Ong YS, Takahashi K, Kuo JL. Temperature dependent structural variations of OH-(H2O)n, n = 4-7: effects on vibrational and photoelectron spectra Physical Chemistry Chemical Physics. 17: 19162-19172. DOI: 10.1039/c5cp02604k  0.96
2015 Deshmukh A, Chen YW, Kuo JL. Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage Journal of Physical Chemistry C. 119: 23820-23829. DOI: 10.1021/acs.jpcc.5b06514  0.96
2015 Liu LC, Kuo JL. A LAMMPS implementation of volume-temperature replica exchange molecular dynamics Computer Physics Communications. 189: 119-127. DOI: 10.1016/j.cpc.2014.11.021  0.96
2014 Mante PA, Chen CC, Wen YC, Chen HY, Yang SC, Huang YR, Chen IJ, Chen YW, Gusev V, Chen MJ, Kuo JL, Sheu JK, Sun CK. Probing hydrophilic interface of solid/liquid-water by nanoultrasonics. Scientific Reports. 4: 6249. PMID 25176017 DOI: 10.1038/srep06249  0.96
2014 Li QF, Wan XG, Duan CG, Kuo JL. Theoretical prediction of hydrogen storage on Li-decorated monolayer black phosphorus Journal of Physics D: Applied Physics. 47. DOI: 10.1088/0022-3727/47/46/465302  0.96
2014 Lu EP, Pan PR, Li YC, Tsai MK, Kuo JL. Structural evolution and solvation of the OH radical in ionized water radical cations (H2O)n +, n = 5-8 Physical Chemistry Chemical Physics. 16: 18888-18895. DOI: 10.1039/c4cp02293a  0.96
2014 Chen YW, Du Y, Kuo JL. Removal of water adsorbates on GaN surfaces via hopping processes and with the aid of a Pt4 cluster: An Ab initio study Journal of Physical Chemistry C. 118: 20383-20392. DOI: 10.1021/jp5055149  0.96
2013 Du YA, Chen YW, Kuo JL. First principles studies on the redox ability of (Ga(1-x)Zn(x))N(1-x)O(x) solid solutions and thermal reactions for H2 and O2 production on their surfaces. Physical Chemistry Chemical Physics : Pccp. 15: 19807-18. PMID 24145316 DOI: 10.1039/c3cp53091d  0.92
2013 Fan X, Zheng WT, Kuo JL, Singh DJ. Adsorption of single li and the formation of small li clusters on graphene for the anode of lithium-ion batteries Acs Applied Materials and Interfaces. 5: 7793-7797. PMID 23863039 DOI: 10.1021/am401548c  0.96
2013 Hamashima T, Li YC, Wu MC, Mizuse K, Kobayashi T, Fujii A, Kuo JL. Folding of the hydrogen bond network of H(+)(CH3OH)7 with rare gas tagging. The Journal of Physical Chemistry. A. 117: 101-7. PMID 23234510 DOI: 10.1021/jp3114545  0.96
2013 Sun L, Yan J, Zhan D, Liu L, Hu H, Li H, Tay BK, Kuo JL, Huang CC, Hewak DW, Lee PS, Shen ZX. Spin-orbit splitting in single-layer MoS2 revealed by triply resonant raman scattering Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.126801  0.96
2013 Chang CH, Fan X, Lin SH, Kuo JL. Orbital analysis of electronic structure and phonon dispersion in MoS 2, MoSe2, WS2, and WSe2 monolayers under strain Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.195420  0.96
2013 Fang Li Q, Kuo JL. First-principles study of band gap engineering of ZnO by alloying with LiGaO2 for ultraviolet applications Journal of Applied Physics. 114. DOI: 10.1063/1.4818582  0.96
2013 Fan X, Zheng WT, Kuo JL. Oxygen reduction reaction on active sites of heteroatom-doped graphene Rsc Advances. 3: 5498-5505. DOI: 10.1039/c3ra23016c  0.96
2013 Kobayashi T, Shishido R, Mizuse K, Fujii A, Kuo JL. Structures of hydrogen bond networks formed by a few tens of methanol molecules in the gas phase: Size-selective infrared spectroscopy of neutral and protonated methanol clusters Physical Chemistry Chemical Physics. 15: 9523-9530. DOI: 10.1039/c3cp50985k  0.96
2013 Sun CQ, Zhang X, Fu X, Zheng W, Kuo JL, Zhou Y, Shen Z, Zhou J. Density and phonon-stiffness anomalies of water and ice in the full temperature range Journal of Physical Chemistry Letters. 4: 3238-3244. DOI: 10.1021/jz401380p  0.96
2013 Chen YW, Kuo JL. Density functional study of the first wetting layer on the GaN (0001) surface Journal of Physical Chemistry C. 117: 8774-8783. DOI: 10.1021/jp312377t  0.96
2013 Bing D, Hamashima T, Tsai CW, Fujii A, Kuo JL. Proton location in (CH3)3N-H+-(CH 3OH)n: A theoretical and infrared spectroscopic study Chemical Physics. 421: 1-9. DOI: 10.1016/j.chemphys.2013.05.009  0.96
2012 Tsai MK, Kuo JL, Lu JM. The dynamics and spectroscopic fingerprint of hydroxyl radical generation through water dimer ionization: Ab initio molecular dynamic simulation study Physical Chemistry Chemical Physics. 14: 13402-13408. PMID 22941401 DOI: 10.1039/c2cp42331f  0.96
2012 Zhang J, Kuo JL, Iitaka T. First principles molecular dynamics study of filled ice hydrogen hydrate Journal of Chemical Physics. 137. PMID 22938248 DOI: 10.1063/1.4746776  0.96
2012 Fan X, Shen Z, Liu AQ, Kuo JL. Band gap opening of graphene by doping small boron nitride domains Nanoscale. 4: 2157-2165. PMID 22344594 DOI: 10.1039/c2nr11728b  0.96
2012 Ellabaan MMH, Ong YS, Nguyen QC, Kuo JL. Evolutionary discovery of transition states in water clusters Journal of Theoretical and Computational Chemistry. 11: 965-995. DOI: 10.1142/S0219633612500642  0.96
2012 Kambara O, Takahashi K, Hayashi M, Kuo JL. Assessment of density functional theory to calculate the phase transition pressure of ice Physical Chemistry Chemical Physics. 14: 11484-11490. DOI: 10.1039/c2cp41495c  0.96
2012 Pan PR, Lin YS, Tsai MK, Kuo JL, Chai JD. Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation Physical Chemistry Chemical Physics. 14: 10705-10712. DOI: 10.1039/c2cp41116d  0.96
2012 Shishido R, Kuo JL, Fujii A. Structures and dissociation channels of protonated mixed clusters around a small magic number: Infrared spectroscopy of ((CH 3) 3N) n-H +-H 2O (n = 1-3) Journal of Physical Chemistry A. 116: 6740-6749. DOI: 10.1021/jp3026144  0.96
2012 Chang CH, Fan X, Li LJ, Kuo JL. Band gap tuning of graphene by adsorption of aromatic molecules Journal of Physical Chemistry C. 116: 13788-13794. DOI: 10.1021/jp302293p  0.96
2012 Fan X, Zheng WT, Kuo JL. Adsorption and diffusion of Li on pristine and defective graphene Acs Applied Materials and Interfaces. 4: 2432-2438. DOI: 10.1021/am3000962  0.96
2012 Wu H, Fan X, Kuo JL. Metal free hydrogenation reaction on carbon doped boron nitride fullerene: A DFT study on the kinetic issue International Journal of Hydrogen Energy. 37: 14336-14342. DOI: 10.1016/j.ijhydene.2012.07.081  0.96
2011 Zhang W, Lin CT, Liu KK, Tite T, Su CY, Chang CH, Lee YH, Chu CW, Wei KH, Kuo JL, Li LJ. Opening an electrical band gap of bilayer graphene with molecular doping. Acs Nano. 5: 7517-24. PMID 21819152 DOI: 10.1021/nn202463g  0.96
2011 Zhu Z, Ji Z, Fan X, Kuo JL. Memetic figure selection for cluster expansion in binary alloy systems Ieee Ssci 2011 - Symposium Series On Computational Intelligence - Mc 2011: 2011 Ieee Workshop On Memetic Computing. 15-20. DOI: 10.1109/MC.2011.5953635  0.96
2011 Jungthawan S, Limpijumnong S, Kuo JL. Electronic structures of graphene/boron nitride sheet superlattices Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.235424  0.96
2011 Mizuse K, Kuo JL, Fujii A. Structural trends of ionized water networks: Infrared spectroscopy of water cluster radical cations (H2O)n + (n = 3-11) Chemical Science. 2: 868-876. DOI: 10.1039/c0sc00604a  0.96
2011 Chang HC, Chang SC, Hung TC, Jiang JC, Kuo JL, Lin SH. A high-pressure study of the effects of TiO 2 nanoparticles on the structural organization of ionic liquids Journal of Physical Chemistry C. 115: 23778-23783. DOI: 10.1021/jp208425m  0.96
2011 Tan OZ, Tsai KH, Wu MCH, Kuo JL. Structural and dynamic properties of water on the GaN polar surface Journal of Physical Chemistry C. 115: 22444-22450. DOI: 10.1021/jp2070166  0.96
2011 Tan OZ, Wu MCH, Chihaia V, Kuo JL. Physisorption structure of water on the GaN polar surface: Force field development and molecular dynamics simulations Journal of Physical Chemistry C. 115: 11684-11693. DOI: 10.1021/jp202606s  0.96
2011 Wu HY, Fan X, Kuo JL, Deng WQ. DFT study of hydrogen storage by spillover on graphene with boron substitution Journal of Physical Chemistry C. 115: 9241-9249. DOI: 10.1021/jp200038b  0.96
2011 Zhang X, Nie Y, Zheng W, Kuo JL, Sun CQ. Discriminative generation and hydrogen modulation of the Dirac-Fermi polarons at graphene edges and atomic vacancies Carbon. 49: 3615-3621. DOI: 10.1016/j.carbon.2011.04.064  0.96
2010 Fan XF, Liu L, Wu RQ, Peng GW, Fan HM, Feng YP, Kuo JL, Shen ZX. The role of sp-hybridized atoms in carbon ferromagnetism: a spin-polarized density functional theory calculation. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 046001. PMID 21386325 DOI: 10.1088/0953-8984/22/4/046001  0.96
2010 Zhang X, Kuo JL, Gu M, Bai P, Sun CQ. Graphene nanoribbon band-gap expansion: broken-bond-induced edge strain and quantum entrapment. Nanoscale. 2: 2160-3. PMID 20697611 DOI: 10.1039/c0nr00273a  0.96
2010 Bing D, Hamashima T, Fujii A, Kuo JL. Anticooperative effect induced by mixed solvation in H+ (CH3OH)m(H2O)n (m + n = 5 and 6): a theoretical and infrared spectroscopic study. The Journal of Physical Chemistry. A. 114: 8170-7. PMID 20684590 DOI: 10.1021/jp104931t  0.96
2010 Zhang X, Kuo JL, Gu M, Fan X, Bai P, Song QG, Sun CQ. Local structure relaxation, quantum trap depression, and valence charge polarization induced by the shorter-and-stronger bonds between under-coordinated atoms in gold nanostructures. Nanoscale. 2: 412-7. PMID 20644825 DOI: 10.1039/b9nr00326f  0.96
2010 Wu HY, Fan XF, Kuo JL, Deng WQ. Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials. Chemical Communications (Cambridge, England). 46: 883-5. PMID 20107638 DOI: 10.1039/b911503j  0.96
2010 Lorpitthaya R, Xie ZZ, Sophy KB, Kuo JL, Liu XW. Mechanistic insights into the substrate-controlled stereochemistry of glycals in one-pot rhodium-catalyzed aziridination and aziridine ring opening. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 588-94. PMID 19904775 DOI: 10.1002/chem.200901727  0.96
2010 Yan LY, Li W, Fan XF, Wei L, Chen Y, Kuo JL, Li LJ, Kwak SK, Mu Y, Chan-Park MB. Enrichment of (8,4) single-walled carbon nanotubes through coextraction with heparin. Small (Weinheim An Der Bergstrasse, Germany). 6: 110-8. PMID 19902431 DOI: 10.1002/smll.200900865  0.96
2010 Bing D, Hamashima T, Nguyen QC, Fujii A, Kuo JL. Comprehensive analysis on the structure and proton switch in H+ (CH3OH)m(H2O)n (m + n = 5 and 6). The Journal of Physical Chemistry. A. 114: 3096-102. PMID 19856940 DOI: 10.1021/jp9082689  0.96
2010 Fan X, Zhu Z, Liu L, Shen Z, Kuo JL. Theoretical study on structural stability of alloy cages: A case of silicon-doped heterofullerenes Communications in Computational Physics. 8: 289-303. DOI: 10.4208/cicp.101209.260110a  0.96
2010 Soh H, Ong YS, Nguyen QC, Nguyen QH, Habibullah MS, Hung T, Kuo JL. Discovering unique, low-energy pure water isomers: Memetic exploration, optimization, and landscape analysis Ieee Transactions On Evolutionary Computation. 14: 419-437. DOI: 10.1109/TEVC.2009.2033584  0.96
2010 Guan LX, Tao JG, Huan CHA, Kuo JL, Wang L. Nonconventional magnetism in pristine and alkali doped In2O 3: Density functional study Journal of Applied Physics. 108. DOI: 10.1063/1.3504615  0.96
2010 Zhang J, Xiao ZR, Kuo JL. Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression Journal of Chemical Physics. 132. DOI: 10.1063/1.3421650  0.96
2010 Fan X, Liu L, Kuo JL, Shen Z. Functionalizing single- and multi-layer graphene with Br and Br2 Journal of Physical Chemistry C. 114: 14939-14945. DOI: 10.1021/jp1041537  0.96
2010 Tao JG, Guan LX, Pan JS, Huan CHA, Wang L, Kuo JL. Possible room temperature ferromagnetism of Li-doped anatase TiO 2: A first-principles study Physics Letters, Section a: General, Atomic and Solid State Physics. 374: 4451-4454. DOI: 10.1016/j.physleta.2010.08.074  0.96
2010 Li C, Kuo J, Wang B, Wang R. Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination Intermetallics. 18: 65-69. DOI: 10.1016/j.intermet.2009.06.007  0.96
2010 Wu HY, Fan XF, Kuo JL. Direct enumeration of wurtzite BC2N configurations for structural stability and hardness evaluation Diamond and Related Materials. 19: 100-105. DOI: 10.1016/j.diamond.2009.11.016  0.96
2010 Fan X, Bing D, Zhang J, Shen Z, Kuo JL. Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set Computational Materials Science. 49: S170-S175. DOI: 10.1016/j.commatsci.2010.04.004  0.96
2010 Xu Q, Fan W, Kuo JL. The natural valence band offset of dilute GaAs1- xNx and GaAs: The first-principles approach Computational Materials Science. 49: S150-S152. DOI: 10.1016/j.commatsci.2010.03.039  0.96
2010 Gan CK, Fan XF, Kuo JL. Composition-temperature phase diagram of BexZn1-xO from first principles Computational Materials Science. 49: S29-S31. DOI: 10.1016/j.commatsci.2010.01.040  0.96
2009 Nguyen QC, Ong YS, Kuo JL. A Hierarchical Approach to Study the Thermal Behavior of Protonated Water Clusters H(+)(H2O)n. Journal of Chemical Theory and Computation. 5: 2629-39. PMID 26631778 DOI: 10.1021/ct900123d  0.96
2009 Xiao ZR, Fan XF, Guan LX, Huan CH, Kuo JL, Wang L. First-principles study of the magnetization of oxygen-depleted In(2)O(3)(001) surfaces. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 272202. PMID 21828483 DOI: 10.1088/0953-8984/21/27/272202  0.96
2009 Zhang J, Kuo JL. Phonon and elastic instabilities in rocksalt calcium oxide under pressure: a first-principles study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 015402. PMID 21817221 DOI: 10.1088/0953-8984/21/1/015402  0.96
2009 Sophy KB, Kuo JL. Structure and vibrational spectra of H(+)(HF)(n) (n=2-9) clusters: An ab initio study. The Journal of Chemical Physics. 131: 224307. PMID 20001036 DOI: 10.1063/1.3268502  0.96
2009 Fan X, Liu L, Lin J, Shen Z, Kuo JL. Density functional theory study of finite carbon chains. Acs Nano. 3: 3788-94. PMID 19852495 DOI: 10.1021/nn901090e  0.96
2009 Lorpitthaya R, Sophy KB, Kuo JL, Liu XW. Highly stereoselective synthesis of aminoglycosides via rhodium-catalyzed and substrate-controlled aziridination of glycals. Organic & Biomolecular Chemistry. 7: 1284-7. PMID 19300810 DOI: 10.1039/b823099b  0.96
2009 Bing D, Kuo JL, Suhara K, Fujii A, Mikami N. Proton switch correlated with the morphological development of the hydrogen-bond network in H+ (MeOH)m(H2O)1 (m = 1-9): a theoretical and infrared spectroscopic study. The Journal of Physical Chemistry. A. 113: 2323-32. PMID 19281143 DOI: 10.1021/jp900066u  0.96
2009 Guan LX, Tao JG, Xiao ZR, Zhao BC, Fan XF, Huan CHA, Kuo JL, Wang L. Roles of Cu codoping and oxygen vacancies on ferromagnetism in In2 O3: Fe Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.184412  0.96
2009 Fan XF, Shen ZX, Lu YM, Kuo JL. A theoretical study of thermal stability and electronic properties of wurtzite and zincblende ZnO xS 1-x New Journal of Physics. 11. DOI: 10.1088/1367-2630/11/9/093008  0.96
2009 Li C, Kuo J, Wang B, Li Y, Wang R. A new layer compound Nb4SiC3 predicted from first-principles theory Journal of Physics D: Applied Physics. 42. DOI: 10.1088/0022-3727/42/7/075404  0.96
2009 Tao JG, Guan LX, Pan JS, Huan CHA, Wang L, Kuo JL, Zhang Z, Chai JW, Wang SJ. Density functional study on ferromagnetism in nitrogen-doped anatase TiO2 Applied Physics Letters. 95. DOI: 10.1063/1.3204463  0.96
2009 Guan LX, Tao JG, Huan CHA, Kuo JL, Wang L. First-principles study on ferromagnetism in nitrogen-doped In2 O3 Applied Physics Letters. 95. DOI: 10.1063/1.3176410  0.96
2009 Chen F, Zhang W, Jia M, Wei L, Fan XF, Kuo JL, Chen Y, Chan-Park MB, Xia A, Li LJ. Energy transfer from photo-excited fluorene polymers to single-walled carbon nanotubes Journal of Physical Chemistry C. 113: 14946-14952. DOI: 10.1021/jp904431u  0.96
2009 Fan XF, Wu HY, Shen ZX, Kuo JL. A first-principle study on the structure, stability and hardness of cubic BC2N Diamond and Related Materials. 18: 1278-1282. DOI: 10.1016/j.diamond.2009.05.003  0.96
2009 Zhu Z, Ong YS, Kuo JL. Feature selection using single/multi-objective memetic frameworks Studies in Computational Intelligence. 171: 111-131. DOI: 10.1007/978-3-540-88051-6_6  0.96
2008 Fan XF, Sun HD, Shen ZX, Kuo JL, Lu YM. A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A(x)Zn(1-x)O alloys (A = Ca, Cd, Mg). Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 235221. PMID 21694312 DOI: 10.1088/0953-8984/20/23/235221  0.96
2008 Tono K, Kuo JL, Tada M, Fukazawa K, Fukushima N, Kasai C, Tsukiyama K. Infrared photodissociation spectroscopy and density-functional calculations of protonated methanol cluster ions: Solvation structures of an excess proton. The Journal of Chemical Physics. 129: 084304. PMID 19044820 DOI: 10.1063/1.2963499  0.96
2008 Kuo JL, Xie ZZ, Bing D, Fujii A, Hamashima T, Suhara K, Mikami N. Comprehensive analysis of the hydrogen bond network morphology and OH stretching vibrations in protonated methanol-water mixed clusters, H(+)(MeOH)1(H2O)n (n = 1-8). The Journal of Physical Chemistry. A. 112: 10125-33. PMID 18816027 DOI: 10.1021/jp8057299  0.96
2008 Nguyen QC, Ong YS, Soh H, Kuo JL. Multiscale approach to explore the potential energy surface of water clusters (H2O)nn The Journal of Physical Chemistry. A. 112: 6257-61. PMID 18572899 DOI: 10.1021/jp802118j  0.96
2008 Bing D, Nguyen QC, Fan XF, Kuo JL. Theoretical study of the structural and electronic properties of SimGen and SimGen- (s = m + n The Journal of Physical Chemistry. A. 112: 2235-41. PMID 18275174 DOI: 10.1021/jp711172n  0.96
2008 Lorpitthaya R, Xie ZZ, Kuo JL, Liu XW. Stereocontrolled intramolecular aziridination of glycals: ready access to aminoglycosides and mechanistic insights from DFT studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 1561-70. PMID 18046690 DOI: 10.1002/chem.200701288  0.96
2008 Ni ZH, Chen W, Fan XF, Kuo JL, Yu T, Wee ATS, Shen ZX. Raman spectroscopy of epitaxial graphene on a SiC substrate Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.115416  0.96
2008 You Y, Yu T, Kasim J, Song H, Fan X, Ni Z, Cao L, Jiang H, Shen D, Kuo J, Shen Z. Visualization and investigation of Si-C covalent bonding of single carbon nanotube grown on silicon substrate Applied Physics Letters. 93. DOI: 10.1063/1.2980402  0.96
2008 Fan XF, Zhu Z, Shen ZX, Kuo JL. On the use of bond-counting rules in predicting the stability of C 12B6N6 fulleren Journal of Physical Chemistry C. 112: 15691-15696. DOI: 10.1021/jp803921k  0.96
2008 Xie ZZ, Ong YS, Kuo JL. On the effects of basis-set in studying the hydration and dissociation of HF in cubic HF(H2O)7 clusters Chemical Physics Letters. 453: 13-17. DOI: 10.1016/j.cplett.2008.01.002  0.96
2007 Kuo JL, Fujii A, Mikami N. Theoretical analyses of the morphological development of the hydrogen bond network in protonated methanol clusters. The Journal of Physical Chemistry. A. 111: 9438-45. PMID 17685501 DOI: 10.1021/jp074676t  0.96
2007 Suhara K, Fujii A, Mizuse K, Mikami N, Kuo JL. Compatibility between methanol and water in the three-dimensional cage formation of large-sized protonated methanol-water mixed clusters. The Journal of Chemical Physics. 126: 194306. PMID 17523803 DOI: 10.1063/1.2734969  0.96
2007 Fan HM, Ni ZH, Feng YP, Fan XF, Kuo JL, Shen ZX, Zou BS. Anisotropy of electron-phonon coupling in single wurtzite CdS nanowires Applied Physics Letters. 91. DOI: 10.1063/1.2805380  0.96
2007 Fan XF, Zhu Z, Ong YS, Lu YM, Shen ZX, Kuo JL. A direct first principles study on the structure and electronic properties of Bex Zn1-x O Applied Physics Letters. 91. DOI: 10.1063/1.2789692  0.96
2007 Fan HM, Ni ZH, Feng YP, Fan XF, Kuo JL, Shen ZX, Zou BS. High pressure photoluminescence and Raman investigations of CdSe/ZnS core/shell quantum dots Applied Physics Letters. 90. DOI: 10.1063/1.2430772  0.96
2006 Knight C, Singer SJ, Kuo JL, Hirsch TK, Ojamäe L, Klein ML. Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 73: 056113. PMID 16803004 DOI: 10.1103/PhysRevE.73.056113  0.96
2006 Kuo JL, Kuhs WF. A first principles study on the structure of ice-VI: static distortion, molecular geometry, and proton ordering. The Journal of Physical Chemistry. B. 110: 3697-703. PMID 16494426 DOI: 10.1021/jp055260n  0.96
2006 Kuo JL. First principle study on the structure of H+ (H 2O)6 Journal of Physics: Conference Series. 28: 87-90. DOI: 10.1088/1742-6596/28/1/018  0.96
2005 Lin CK, Wu CC, Wang YS, Lee YT, Chang HC, Kuo OJ, Klein ML. Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11. Physical Chemistry Chemical Physics : Pccp. 7: 938-44. PMID 19791383  0.44
2005 Mella M, Kuo JL, Clary DC, Klein ML. Nuclear quantum effects on the structure and energetics of (H2O)6H+. Physical Chemistry Chemical Physics : Pccp. 7: 2324-32. PMID 19785117 DOI: 10.1039/b501678a  0.96
2005 Kuo JL. The low-temperature proton-ordered phases of ice predicted by ab initio methods. Physical Chemistry Chemical Physics : Pccp. 7: 3733-7. PMID 16358022 DOI: 10.1039/b508736h  0.96
2005 Kuo JL, Klein ML, Kuhs WF. The effect of proton disorder on the structure of ice-Ih: a theoretical study. The Journal of Chemical Physics. 123: 134505. PMID 16223312 DOI: 10.1063/1.2036971  0.96
2005 Singer SJ, Kuo JL, Hirsch TK, Knight C, Ojamäe L, Klein ML. Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions. Physical Review Letters. 94: 135701. PMID 15904003 DOI: 10.1103/PhysRevLett.94.135701  0.96
2005 Wu CC, Lin CK, Chang HC, Jiang JC, Kuo JL, Klein ML. Protonated clathrate cages enclosing neutral water molecules: (H+)(H2O)21 and (H+)(H2O)28. The Journal of Chemical Physics. 122: 074315. PMID 15743240 DOI: 10.1063/1.1843816  0.96
2005 Kuo JL, Klein ML. Structure of protonated water clusters: low-energy structures and finite temperature behavior. The Journal of Chemical Physics. 122: 024516. PMID 15638607 DOI: 10.1063/1.1832597  0.96
2005 Chang HC, Wu CC, Kuo JL. Recent advances in understanding the structures of medium-sized protonated water clusters International Reviews in Physical Chemistry. 24: 553-578. DOI: 10.1080/01442350500448116  0.96
2005 Lin CK, Wu CC, Wang YS, Lee YT, Chang HC, Kuo JL, Klein ML. Vibrational predissociation spectra and hydrogen-bond topologies of H +(H2O)9-11 Physical Chemistry Chemical Physics. 7: 938-944. DOI: 10.1039/b412281j  0.96
2004 Kuo JL, Klein ML. Dissociation of hydrogen fluoride in HF(H(2)O)(7). The Journal of Chemical Physics. 120: 4690-5. PMID 15267329 DOI: 10.1063/1.1644793  0.96
2004 Kuo JL, Klein ML. Structure of Ice-VII and Ice-VIII: A quantum mechanical study Journal of Physical Chemistry B. 108: 19634-19639. DOI: 10.1021/jp0482363  0.96
2003 Kuo JL, Singer SJ. Graph invariants for periodic systems: towards predicting physical properties from the hydrogen bond topology of ice. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 67: 016114. PMID 12636571  0.96
2001 Kuo JL, Coe JV, Singer SJ, Band YB, Ojamäe L. On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice Journal of Chemical Physics. 114: 2527-2540. DOI: 10.1063/1.1336804  0.96
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