Publications

Results 1-49 of 49 (Search time: 0.005 seconds).

Issue DateTitleAuthor(s)RelationscopusWOSFulltext/Archive link
12023Electronic properties of 3d transition metal dihalide monolayers predicted by DFT methods: Is there a pattern or are the results random?Cheng-chau Chiu; Chung-Yu Wang; Bo-Jie Huang; Jer-Lai Kuo JOURNAL OF THE CHINESE CHEMICAL SOCIETY 70(3), 359-371
22023A first-principles exploration of the conformational space of sodiated pyranose assisted by neural network potentialsHuu Trong Phan; Pei-Kang Tsou; Po-Jen Hsu; Jer-Lai Kuo PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25(7), 5817-5826
32022A self-adapting first-principles exploration on the dissociation mechanism in sodiated aldohexose pyranoses assisted with neural network potentialsPei-Kang Tsou; Hai Thi Huynh; Huu Trong Phan; Jer-Lai Kuo Physical Chemistry Chemical Physics 25, 3332-3342
42022Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learningShweta Jindal; Po-Jen Hsu; Huu Trong Phan; Pei-Kang Tsou; Jer-Lai Kuo PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24, 27263-27276
52022Collision-induced dissociation of Na+-tagged ketohexoses: experimental and computational studies on fructoseHai Thi Huynh; Shang-Ting Tsai; Po-Jen Hsu; Anik Biswas; Huu Trong Phan; Jer-Lai Kuo ; Chi-Kung Ni ; Cheng-chau ChiuPhysical Chemistry Chemical Physics 24(35), 20856-20866
62022Anharmonic IR spectra of solvated ammonium and aminium ions: resemblance between water and bisulfate solvationsChih-Kai Lin; Jer-Lai Kuo PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24(34), 20318-20325
72022Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to TrimersJake A Tan; Jer-Lai Kuo MOLECULES 27(10), 3198
82022Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networksTakahiro Shinkai; Po-Jen Hsu; Asuka Fujii; Jer-Lai Kuo PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24, 12631-12644
92022Mechanistic Insight on the Stability of Ether and Fluorinated Ether Solvent-Based Lithium Bis(fluoromethanesulfonyl) Electrolytes near Li Metal SurfaceHarender S Dhattarwal; Jer-Lai Kuo ; Hemant K KashyapJOURNAL OF PHYSICAL CHEMISTRY C 126(20), 8953-8963
102022Hydrogen roles approaching ideal electrical and optical properties for undoped and Al doped ZnO thin filmsDung Van Hoang; Nam Hoang Vu; Nga Thi Do; Anh Tuan Thanh Pham; Truong Huu Nguyen; Jer-Lai Kuo ; Thang Bach Phan; Vinh Cao TranJournal of Materiomics 8(1), 123-125
112022Infrared–vacuum ultraviolet spectroscopy of the C–H stretching vibrations of jet-cooled aromatic azine molecules and the anharmonic analysisJun-Ying Feng; Qian-Rui Huang; Ha-Quyen Nguyen; Jer-Lai Kuo ; Takayuki EbataJournal of the Chinese Chemical Society 69(1), 160-172
122022Understanding Fermi resonances behind the complex vibrational spectra of the methyl groups in simple alcohol, thiol, and their ethersQian-Rui Huang; Yoshiyuki Matsuda; Riku Eguchi; Asuka Fujii; Jer-Lai Kuo JOURNAL OF THE CHINESE CHEMICAL SOCIETY 69(1), 42-50
132021An ab initio anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ionChih-Kai Lin; Qian-Rui Huang; Michitoshi Hayashi; Jer-Lai Kuo Physical Chemistry Chemical Physics 23(45), 25736-25747
142021Is Dissociation of HCl in DMSO Clusters Bistable?Debopriya Sadhukhan; Po-Jen Hsu; Jer-Lai Kuo ; G. Naresh PatwariJOURNAL OF PHYSICAL CHEMISTRY A 125(48), 10351-10358
152021Structural and vibrational characterization of HCO+ and Rg–HCO+, Rg = {He, Ne, Ar, Kr, and Xe}Jake A Tan; Soon Teh; Jer-Lai Kuo JOURNAL OF CHEMICAL PHYSICS 155(17):174306
162021Structures of Pyridine–Water Clusters Studied with Infrared–Vacuum Ultraviolet SpectroscopyJun-Ying Feng; Yuan-Pern Lee ; Henryk A Witek; Po-Jen Hsu; Jer-Lai Kuo ; Takayuki EbataThe Journal of Physical Chemistry A 125(34), 7489-7501
172021A decomposition mechanism for Mn2(DSBDC) metal–organic frameworks in the presence of water moleculesThong Nguyen-Minh Le; Cheng-chau Chiu; Jer-Lai Kuo PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23(39), 22794-22803
182021Lithium and sodium intercalation in a 2D NbSe2 bilayer-stacked homostructure: comparative study of ionic adsorption and diffusion behaviorDarwin Barayang Putungan; Jer-Lai Kuo Physical Chemistry Chemical Physics 23(35), 19811-19818
192021Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O–Krn)+ (n = 1–3): Hemibond Formation of the Water Radical CationJing-Min Liu; Tomoki Nishigori; Toshihiko Maeyama; Qian-Rui Huang; Marusu Katada; Jer-Lai Kuo ; Asuka FujiiJOURNAL OF PHYSICAL CHEMISTRY LETTERS 12(33), 7997-8002
202021Disentangling the Complex Vibrational Spectra of Hydrogen-Bonded Clusters of 2-Pyridone with Ab Initio Structural Search and Anharmonic AnalysisJer-Lai Kuo JOURNAL OF PHYSICAL CHEMISTRY A 125(20), 4306-4312
212021Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure searchSoon Teh; Po-Jen Hsu; Jer-Lai Kuo Physical Chemistry Chemical Physics 23, 9166-9175
222021Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)Jake A Tan; Jer-Lai Kuo The Journal of Chemical Physics 154(13):134302
232021Hydrogen enhancing Ga doping efficiency and electron mobility in high-performance transparent conducting Ga-doped ZnO filmsAnh Tuan Thanh Pham; Dung Van Hoang; Truong Huu Nguyen; Oanh Kieu Truong Le; Deniz P Wong; Jer-Lai Kuo ; Kuei-Hsien Chen ; Thang Bach Phan; Vinh Cao TranJournal of Alloys and Compounds 860:158518
242021Dipole moment enhanced π–π stacking in fluorophenylacetylenes is carried over from gas-phase dimers to crystal structures propagated through liquid like clustersSumitra Singh; Po-Jen Hsu; Jer-Lai Kuo ; G Naresh PatwariPhysical Chemistry Chemical Physics 23, 9938-9947
252021Vibrational Signature of Dynamic Coupling of a Strong Hydrogen BondShukang Jiang; Mingzhi Su; Shuo Yang; Chong Wang; Qian-Rui Huang; Gang Li; Hua Xie; Jiayue Yang; Guorong Wu; Weiqing Zhang; Zhaojun Zhang; Jer-Lai Kuo ; Zhi-Feng Liu; Dong H Zhang; Xueming Yang; Ling JiangThe Journal of Physical Chemistry Letters 12(9), 2259-2265
262021Anharmonic Coupling Revealed by the Vibrational Spectra of Solvated Protonated Methanol: Fermi Resonance, Combination Bands, and Isotope EffectChih-Kai Lin; Qian-Rui Huang; Ying-Cheng Li; Ha-Quyen Nguyen; Jer-Lai Kuo ; Asuka FujiiThe Journal of Physical Chemistry A 125(9), 1910-1918
272021Collision-induced dissociation of xylose and its applications in linkage and anomericity identificationHock-Seng Nguan; Shang-Ting Tsai; Jien-Lian Chen; Po-Jen Hsu; Jer-Lai Kuo ; Chi-Kung Ni Physical Chemistry Chemical Physics 23, 3485-3495
282021Strong Fermi Resonance Associated with Proton Motions Revealed by Vibrational Spectra of Asymmetric Proton‐Bound DimersQian-Rui Huang; Ryunosuke Shishido; Chih-Kai Lin; Chen-Wei Tsai; Jake A Tan; Asuka Fujii; Jer-Lai Kuo Angewandte Chemie International Edition 60(4), 1936-1941
292021Understanding Fermi resonances in the complex vibrational spectra of the methyl groups in methylaminesQian-Rui Huang; Tomoya Endo; Saurabh Mishra; Bingbing Zhang; Li-Wei Chen; Asuka Fujii; Ling Jiang; G Naresh Patwari; Yoshiyuki Matsuda; Jer-Lai Kuo Physical Chemistry Chemical Physics 23(6), 3739-3747
302021Deconstructing Vibrational Motions on the Potential Energy Surfaces of Hydrogen-Bonded ComplexesBingbing Zhang; Shuo Yang; Qian-Rui Huang; Shukang Jiang; Rongjun Chen; Xueming Yang; Dong H Zhang; Zhaojun Zhang; Jer-Lai Kuo ; Ling JiangCCS Chemistry 3(1), 829-835
312020Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculationsTrang Nguyen-Thuy; Phong Le-Hoang; Nam Hoang Vu; Thong Nguyen-Minh Le; Tan Le Hoang Doan; Jer-Lai Kuo ; Toan T Nguyen; Thang Bach Phan; Duc Nguyen-ManhRSC Advances 10, 43940-43949
322020Unveiling the crystallographic facet dependence of the photoelectrochemical glycerol oxidation on bismuth vanadateTruong-Giang Vo; Chi-Chang Kao; Jer-Lai Kuo ; Cheng-chau Chiu; Chia-Ying ChiangApplied Catalysis B: Environmental 278:119303
332020Mechanistic Insight on the Formation of a Solid Electrolyte Interphase (SEI) by an Acetonitrile-Based Superconcentrated [Li][TFSI] Electrolyte near Lithium MetalHarender S Dhattarwal; Yun-Wen Chen; Jer-Lai Kuo ; Hemant K KashyapThe Journal of Physical Chemistry C 124(50), 27495-27502
342020Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination BandQian-Rui Huang; Ying-Cheng Li; Tomoki Nishigori; Marusu Katada; Asuka Fujii; Jer-Lai Kuo The Journal of Physical Chemistry Letters 11(23), 10067-10072
352020Vibrational spectroscopic signatures of hydrogen bond induced NH stretch–bend Fermi-resonance in amines: The methylamine clusters and other N–H⋯ N hydrogen-bonded complexesSaurabh Mishra; Ha-Quyen Nguyen; Qian-Rui Huang; Chih-Kai Lin; Jer-Lai Kuo ; G Naresh PatwariThe Journal of Chemical Physics 153(19):194301
362020IR–VUV spectroscopy of pyridine dimers, trimers and pyridine–ammonia complexes in a supersonic jetJun-Ying Feng; Yuan-Pern Lee ; Chao-Yuan Zhu; Po-Jen Hsu; Jer-Lai Kuo ; Takayuki EbataPhysical Chemistry Chemical Physics 22(37), 21520-21534
372020The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+ U calculationsDiem Thi-Xuan Dang; Hieu Cao Dong; Yoshiyuki Kawazoe; Jer-Lai Kuo ; Duc Nguyen-ManhRSC Advances 10, 34690-34701
382020Anharmonic coupling behind vibrational spectra of solvated ammonium: lighting up overtone states by Fermi resonance through tuning solvation environmentsChih-Kai Lin; Qian-Rui Huang; Jer-Lai Kuo Physical Chemistry Chemical Physics 22, 24059-24069
392020Structure and Vibrational Spectra of ArnH+ (n = 2–3)Jake A Tan; Jer-Lai Kuo The Journal of Physical Chemistry A 124(38), 7726-7734
402020Vibrational spectroscopy of protonated amine–water clusters: tuning Fermi resonance and lighting up dark statesChih-Kai Lin; Ryunosuke Shishido; Qian-Rui Huang; Asuka Fujii; Jer-Lai Kuo Physical Chemistry Chemical Physics 22, 22035-22046
412020Effects of mixing between short-chain and branched-chain alcohols in protonated clustersPo-Jen Hsu; Takahiro Shinkai; Pei-Han Tai; Asuka Fujii; Jer-Lai Kuo Physical Chemistry Chemical Physics 22(23), 13223-13239
422020Improved agreement between experimental and computational results for collision-induced dissociation mass spectrometry of cation-tagged hexosesCheng-chau Chiu; Chih-Kai Lin; Jer-Lai Kuo Physical Chemistry Chemical Physics 22(13), 6928-6941
432020From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and Sc2C monolayersThong Nguyen-Minh Le; Cheng-chau Chiu; Jer-Lai Kuo Physical Chemistry Chemical Physics 22, 4387-4401
442019Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theoryDiem Thi-Xuan Dang; Huong Thi-Diem Nguyen; Nam Thoai; Jer-Lai Kuo ; Nhung Tuyet Thi Nguyen; Duc Nguyen-ManhPhysical Chemistry Chemical Physics 22(3), 1598-1610
452019Toward Closing the Gap between Hexoses and N-Acetlyhexosamines: Experimental and Computational Studies on the Collision-Induced Dissociation of HexosaminesCheng-chau Chiu; Hai Thi Huynh; Shang-Ting Tsai; Hou-Yu Lin; Po-Jen Hsu; Huu Trong Phan; Arya Karumanthra; Hayden Thompson; Yu-Chi Lee; Jer-Lai Kuo ; Chi-Kung Ni The Journal of Physical Chemistry A 123(31), 6683-6700
462019A Liquid Crucible Model for Aggregation of Phenylacetylene in the Gas PhaseSaurabh Mishra; Dipak Kumar Sahoo; Po-Jen Hsu; Yoshiyuki Matsuda; Jer-Lai Kuo ; Himansu S Biswal; G Naresh PatwariPhysical Chemistry Chemical Physics 21, 13623-13632
472019Unexpected Dissociation Mechanism of Sodiated N-Acetylglucosamine and N-AcetylgalactosamineCheng-Chau Chiu; Shang-Ting Tsai; Po-Jen Hsu; HaiThi Huynh; Jien-Lian Chen; HuuTrong Phan; Shih-Pei Huang; Hou-Yu Lin; Jer-Lai Kuo ; Chi-Kung Ni The Journal of Physical Chemistry A 123(16), 3441-3453
482019A theoretical study on the infrared signatures of proton-bound rare gas dimers (Rg–H+–Rg), Rg = {Ne, Ar, Kr, and Xe}Jake A Tan; Jer-Lai Kuo The Journal of Chemical Physics 150(12):124305
492019Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation studyBingbing Zhang; Qian-Rui Huang; Shukang Jiang; Li-Wei Chen; Po-Jen Hsu; Chong Wang; Ce Hao; Xiangtao Kong; Dongxu Dai; Xueming Yang; Jer-Lai Kuo ; Ling JiangThe Journal of chemical physics 150(6):064317