| Year |
Citation |
Score |
| 2023 |
Singh S, Huang QR, Tan JA, Kuo JL, Patwari GN. Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C-H stretching region. The Journal of Chemical Physics. 159. PMID 37681698 DOI: 10.1063/5.0160700 |
0.726 |
|
| 2023 |
Tan JA, Barbarona RF, Kuo JL. Approaching the "Zundel" Limit: Tuning the Vibrational Coupling in NHNg, Ng = {He, Ne, Ar, Kr, Xe, and Rn}. The Journal of Physical Chemistry. A. PMID 37418837 DOI: 10.1021/acs.jpca.3c01956 |
0.722 |
|
| 2023 |
Feng JY, Lee YP, Hsu PJ, Kuo JL, Ebata T. Structures of (Pyrazine) and (Pyrazine)(Benzene) Dimers Investigated with Infrared-Vacuum Ultraviolet Spectroscopy and Quantum-Chemical Calculations: Competition among π-π, CH···π, and CH···N Interactions. The Journal of Physical Chemistry. A. PMID 37145887 DOI: 10.1021/acs.jpca.3c01767 |
0.356 |
|
| 2022 |
Lin CK, Kuo JL. Anharmonic IR spectra of solvated ammonium and aminium ions: resemblance between water and bisulfate solvations. Physical Chemistry Chemical Physics : Pccp. PMID 35979887 DOI: 10.1039/d2cp00663d |
0.312 |
|
| 2022 |
Tan JA, Kuo JL. Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers. Molecules (Basel, Switzerland). 27. PMID 35630674 DOI: 10.3390/molecules27103198 |
0.729 |
|
| 2022 |
Shinkai T, Hsu PJ, Fujii A, Kuo JL. Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks. Physical Chemistry Chemical Physics : Pccp. PMID 35579401 DOI: 10.1039/d2cp01300b |
0.306 |
|
| 2021 |
Lin CK, Huang QR, Hayashi M, Kuo JL. An anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ion. Physical Chemistry Chemical Physics : Pccp. PMID 34755745 DOI: 10.1039/d1cp04451f |
0.346 |
|
| 2021 |
Tan JA, Teh S, Kuo JL. Structural and vibrational characterization of HCO and Rg-HCO, Rg = {He, Ne, Ar, Kr, and Xe}. The Journal of Chemical Physics. 155: 174306. PMID 34742194 DOI: 10.1063/5.0069726 |
0.739 |
|
| 2021 |
Feng JY, Lee YP, Witek HA, Hsu PJ, Kuo JL, Ebata T. Structures of Pyridine-Water Clusters Studied with Infrared-Vacuum Ultraviolet Spectroscopy. The Journal of Physical Chemistry. A. PMID 34406765 DOI: 10.1021/acs.jpca.1c05782 |
0.37 |
|
| 2021 |
Kuo JL. Disentangling the Complex Vibrational Spectra of Hydrogen-Bonded Clusters of 2-Pyridone with Structural Search and Anharmonic Analysis. The Journal of Physical Chemistry. A. PMID 33998811 DOI: 10.1021/acs.jpca.1c00587 |
0.352 |
|
| 2021 |
Tan JA, Kuo JL. Fermi resonance switching in KrHRg and XeHRg (Rg = Ne, Ar, Kr, and Xe). The Journal of Chemical Physics. 154: 134302. PMID 33832263 DOI: 10.1063/5.0044703 |
0.745 |
|
| 2020 |
Mishra S, Nguyen HQ, Huang QR, Lin CK, Kuo JL, Patwari GN. Vibrational spectroscopic signatures of hydrogen bond induced NH stretch-bend Fermi-resonance in amines: The methylamine clusters and other N-H⋯N hydrogen-bonded complexes. The Journal of Chemical Physics. 153: 194301. PMID 33218240 DOI: 10.1063/5.0025778 |
0.372 |
|
| 2020 |
Huang QR, Li YC, Nishigori T, Katada M, Fujii A, Kuo JL. Vibrational Coupling in Solvated HO: Interplay between Fermi Resonance and Combination Band. The Journal of Physical Chemistry Letters. 10067-10072. PMID 33179938 DOI: 10.1021/acs.jpclett.0c03059 |
0.318 |
|
| 2020 |
Lin CK, Huang QR, Kuo JL. Anharmonic coupling behind vibrational spectra of solvated ammonium: lighting up overtone states by Fermi resonance through tuning solvation environments. Physical Chemistry Chemical Physics : Pccp. PMID 33078779 DOI: 10.1039/d0cp03519j |
0.33 |
|
| 2020 |
Huang QR, Shishido R, Lin CK, Tsai CW, Tan JA, Asuka F, Kuo JL. Strong Fermi resonance associated with proton motions revealed by vibrational spectra of asymmetric proton bound dimers. Angewandte Chemie (International Ed. in English). PMID 32989858 DOI: 10.1002/anie.202012665 |
0.745 |
|
| 2020 |
Lin CK, Shishido R, Huang QR, Fujii A, Kuo JL. Vibrational spectroscopy of protonated amine-water clusters: tuning Fermi resonance and lighting up dark states. Physical Chemistry Chemical Physics : Pccp. PMID 32985623 DOI: 10.1039/D0Cp03229H |
0.457 |
|
| 2020 |
Feng JY, Lee YP, Zhu CY, Hsu PJ, Kuo JL, Ebata T. IR-VUV spectroscopy of pyridine dimers, trimers and pyridine-ammonia complexes in a supersonic jet. Physical Chemistry Chemical Physics : Pccp. PMID 32955537 DOI: 10.1039/D0Cp03197F |
0.446 |
|
| 2020 |
Tan JA, Kuo JL. Structure and Vibrational Spectra of ArH (n=2-3). The Journal of Physical Chemistry. A. PMID 32876455 DOI: 10.1021/Acs.Jpca.0C06016 |
0.756 |
|
| 2020 |
Hsu PJ, Shinkai T, Tai PH, Fujii A, Kuo JL. Effects of mixing between short-chain and branched-chain alcohols in protonated clusters. Physical Chemistry Chemical Physics : Pccp. PMID 32500878 DOI: 10.1039/D0Cp01116A |
0.409 |
|
| 2020 |
Chiu CC, Lin CK, Kuo JL. Improved agreement between experimental and computational results for collision-induced dissociation mass spectrometry of cation-tagged hexoses. Physical Chemistry Chemical Physics : Pccp. PMID 32181769 DOI: 10.1039/D0Cp00286K |
0.327 |
|
| 2020 |
Le TN, Chiu CC, Kuo JL. From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and ScC monolayers. Physical Chemistry Chemical Physics : Pccp. PMID 32022039 DOI: 10.1039/C9Cp05796J |
0.343 |
|
| 2020 |
Dang DT, Nguyen HT, Thoai N, Kuo JL, Nguyen NTT, Nguyen-Manh D. Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 31894782 DOI: 10.1039/C9Cp04199K |
0.359 |
|
| 2020 |
Dang DT, Dong HC, Kawazoe Y, Kuo J, Nguyen-Manh D. The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations Rsc Advances. 10: 34690-34701. DOI: 10.1039/D0Ra05865C |
0.335 |
|
| 2019 |
Mishra S, Sahoo DK, Hsu PJ, Matsuda Y, Kuo JL, Biswal HS, Patwari GN. A liquid crucible model for aggregation of phenylacetylene in the gas phase. Physical Chemistry Chemical Physics : Pccp. PMID 31187793 DOI: 10.1039/C8Cp07738J |
0.351 |
|
| 2019 |
Chiu CC, Tsai ST, Hsu PJ, Huynh H, Chen JL, Phan H, Huang SP, Lin HY, Kuo JL, Ni CK. The Unexpected Dissociation Mechanism of Sodiated N-Acetylglucosamine and N-Acetylgalactosamine. The Journal of Physical Chemistry. A. PMID 30945547 DOI: 10.1021/Acs.Jpca.9B00934 |
0.354 |
|
| 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 |
0.741 |
|
| 2019 |
Zhang B, Huang QR, Jiang S, Chen LW, Hsu PJ, Wang C, Hao C, Kong X, Dai D, Yang X, Kuo JL, Jiang L. Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study. The Journal of Chemical Physics. 150: 064317. PMID 30769977 DOI: 10.1063/1.5086095 |
0.389 |
|
| 2018 |
Yin T, Liu B, Yan J, Fang Y, Chen M, Chong WK, Jiang S, Kuo JL, Fang J, Liang P, Wei SH, Loh KP, Sum TC, White TJ, Shen ZX. Pressure-Engineered Structural and Optical Properties of Two-Dimensional (C4H9NH3)2PbI4 Perovskite Exfoliated nm-Thin Flakes. Journal of the American Chemical Society. PMID 30561996 DOI: 10.1021/Jacs.8B07765 |
0.313 |
|
| 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 |
0.71 |
|
| 2018 |
Sugawara N, Hsu PJ, Fujii A, Kuo JL. Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters. Physical Chemistry Chemical Physics : Pccp. PMID 30276413 DOI: 10.1039/C8Cp05222K |
0.407 |
|
| 2018 |
Mishra S, Kuo JL, Patwari GN. Hydrogen bond induced enhancement of Fermi resonances in N-HN hydrogen bonded complexes of anilines. Physical Chemistry Chemical Physics : Pccp. PMID 30094444 DOI: 10.1039/C8Cp02448K |
0.414 |
|
| 2018 |
Huang QR, Nishigori T, Katada M, Fujii A, Kuo JL. Fermi resonance in solvated HO: a counter-intuitive trend confirmed via a joint experimental and theoretical investigation. Physical Chemistry Chemical Physics : Pccp. PMID 29761817 DOI: 10.1039/C8Cp02151A |
0.388 |
|
| 2018 |
Huang QR, Li YC, Ho KL, Kuo JL. Vibrational spectra of small methylamine clusters accessed by an ab initio anharmonic approach. Physical Chemistry Chemical Physics : Pccp. PMID 29497724 DOI: 10.1039/c8cp00533h |
0.379 |
|
| 2018 |
Deshmukh A, Le TNM, Chiu C, Kuo J. DFT Study on the H2 Storage Properties of Sc-Decorated Covalent Organic Frameworks Based on Adamantane Units Journal of Physical Chemistry C. 122: 16853-16865. DOI: 10.1021/Acs.Jpcc.8B06122 |
0.375 |
|
| 2017 |
Wu SY, Lang LW, Cai PY, Chen YW, Lai YL, Lin MW, Hsu YJ, Lee WI, Kuo JL, Luo MF, Kuo CC. Microscopic evidence for the dissociation of water molecules on cleaved GaN(11[combining macron]00). Physical Chemistry Chemical Physics : Pccp. PMID 29250624 DOI: 10.1039/C7Cp07728A |
0.37 |
|
| 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 |
0.708 |
|
| 2017 |
Katada M, Hsu PJ, Fujii A, Kuo JL. Temperature and Size Dependence of Characteristic Hydrogen-Bonded Network Structures with Ion Core Switching in Protonated (Methanol)6-10 -(Water)1 Mixed Clusters: A Revisit. The Journal of Physical Chemistry. A. PMID 28669190 DOI: 10.1021/Acs.Jpca.7B03762 |
0.418 |
|
| 2017 |
Chen JL, Nguan HS, Hsu PJ, Tsai ST, Liew CY, Kuo JL, Hu WP, Ni CK. Collision-induced dissociation of sodiated glucose and identification of anomeric configuration. Physical Chemistry Chemical Physics : Pccp. PMID 28580968 DOI: 10.1039/C7Cp02393F |
0.326 |
|
| 2017 |
Xia J, Wang J, Chao D, Chen Z, Liu Z, Kuo JL, Yan J, Shen ZX. Phase evolution of lithium intercalation dynamics in 2H-MoS2. Nanoscale. PMID 28534908 DOI: 10.1039/C7Nr02028G |
0.363 |
|
| 2016 |
Shimamori T, Kuo JL, Fujii A. Stepwise Internal Energy Change of Protonated Methanol Clusters By Using the Inert Gas Tagging. The Journal of Physical Chemistry. A. 120: 9203-9208. PMID 27934242 DOI: 10.1021/Acs.Jpca.6B10140 |
0.378 |
|
| 2016 |
Hsu PJ, Ho KL, Lin SH, Kuo JL. Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm. Physical Chemistry Chemical Physics : Pccp. PMID 27910970 DOI: 10.1039/C6Cp07120A |
0.401 |
|
| 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 |
0.73 |
|
| 2016 |
Ho KL, Lee LY, Katada M, Fujii A, Kuo JL. An ab initio anharmonic approach to study vibrational spectra of small ammonia clusters. Physical Chemistry Chemical Physics : Pccp. PMID 27782253 DOI: 10.1039/c6cp05537k |
0.368 |
|
| 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 |
0.731 |
|
| 2015 |
Yan J, Xia J, Wang X, Liu L, Kuo JL, Tay BK, Chen S, Zhou W, Liu Z, Shen Z. Stacking-dependent interlayer coupling in trilayer MoS2 with broken inversion symmetry. Nano Letters. PMID 26565932 DOI: 10.1021/Acs.Nanolett.5B03597 |
0.328 |
|
| 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 |
0.731 |
|
| 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 |
0.365 |
|
| 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 |
0.324 |
|
| 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 : Pccp. 17: 19162-72. PMID 26134890 DOI: 10.1039/C5Cp02604K |
0.445 |
|
| 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 |
0.434 |
|
| 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 |
0.368 |
|
| 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 |
0.348 |
|
| 2014 |
Lin SH, Kuo JL. Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides. Physical Chemistry Chemical Physics : Pccp. 16: 20763-71. PMID 25163641 DOI: 10.1039/C4Cp02048K |
0.32 |
|
| 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 : Pccp. 16: 18888-95. PMID 25080970 DOI: 10.1039/c4cp02293a |
0.327 |
|
| 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 |
0.396 |
|
| 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. The Journal of Physical Chemistry Letters. 4: 3238-44. PMID 26706381 DOI: 10.1021/Jz401380P |
0.359 |
|
| 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 |
0.331 |
|
| 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 : Pccp. 15: 9523-30. PMID 23673901 DOI: 10.1039/C3Cp50985K |
0.427 |
|
| 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 |
0.402 |
|
| 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 |
0.393 |
|
| 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 |
0.366 |
|
| 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 : Pccp. 14: 11484-90. PMID 22801771 DOI: 10.1039/C2Cp41495C |
0.327 |
|
| 2012 |
Shishido R, Kuo JL, Fujii A. Structures and dissociation channels of protonated mixed clusters around a small magic number: infrared spectroscopy of ((CH3)3N)n-H(+)-H2O (n = 1-3). The Journal of Physical Chemistry. A. 116: 6740-9. PMID 22630614 DOI: 10.1021/Jp3026144 |
0.392 |
|
| 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/S0219633612500654 |
0.319 |
|
| 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 |
0.307 |
|
| 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 |
0.354 |
|
| 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 |
0.411 |
|
| 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 |
0.386 |
|
| 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 |
0.348 |
|
| 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 |
0.337 |
|
| 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 |
0.35 |
|
| 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 |
0.345 |
|
| 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 |
0.447 |
|
| 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 |
0.355 |
|
| 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 |
0.329 |
|
| 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 |
0.438 |
|
| 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 |
0.303 |
|
| 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 |
0.326 |
|
| 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 |
0.328 |
|
| 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 |
0.326 |
|
| 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 |
0.394 |
|
| 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 |
0.347 |
|
| 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 |
0.42 |
|
| 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 |
0.312 |
|
| 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 |
0.316 |
|
| 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 |
0.319 |
|
| 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 |
0.491 |
|
| 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 |
0.333 |
|
| 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 |
0.347 |
|
| 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 |
0.341 |
|
| 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 |
0.365 |
|
| 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 |
0.449 |
|
| 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 |
0.416 |
|
| 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 |
0.329 |
|
| 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 |
0.497 |
|
| 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 |
0.366 |
|
| 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 |
0.305 |
|
| 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 |
0.435 |
|
| 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 |
0.406 |
|
| 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 |
0.478 |
|
| 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 |
0.445 |
|
| 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 |
0.36 |
|
| 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 |
0.395 |
|
| 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 |
0.383 |
|
| 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 |
0.446 |
|
| 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 |
0.313 |
|
| 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 DOI: 10.1103/Physreve.67.016114 |
0.529 |
|
| 2003 |
Kuo JL, Ciobanu CV, Ojamäe L, Shavitt I, Singer SJ. Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-bond topology Journal of Chemical Physics. 118: 3583-3588. DOI: 10.1063/1.1538240 |
0.59 |
|
| 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 |
0.578 |
|
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