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Minh Tho Nguyen - Publications

Affiliations: 
Katholieke Universiteit Leuven, Belgium  
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Year Citation  Score
2023 Nguyen AT, Nguyen TN, Mittova VO, Thieu QQV, Mittova IY, Tran VM, Nguyen MT, Nguyen DQ, Kim IT, Nguyen TL. Tailored synthesis of NdMnFeO perovskite nanoparticles with oxygen-vacancy defects for lithium-ion battery anodes. Heliyon. 9: e21782. PMID 38034705 DOI: 10.1016/j.heliyon.2023.e21782  0.382
2023 Zulueta YA, Nguyen MT. Theoretical approaches to defect mechanisms and transport properties of compounds used for electrodes and solid-state electrolytes in alkali-ion batteries. Physical Chemistry Chemical Physics : Pccp. PMID 37830129 DOI: 10.1039/d3cp03627h  0.731
2023 Tran Huu H, Nguyen NP, Ngo VH, Luc HH, Le MK, Nguyen MT, Le MLP, Kim HR, Kim IY, Kim SJ, Tran VM, Vo V. In situ magnesiothermic reduction synthesis of a Ge@C composite for high-performance lithium-ion batterie anodes. Beilstein Journal of Nanotechnology. 14: 751-761. PMID 37405152 DOI: 10.3762/bjnano.14.62  0.333
2022 Van Duong L, Nguyen MT, Zulueta YA. Unravelling the alkali transport properties in nanocrystalline AOX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction. Rsc Advances. 12: 20029-20036. PMID 35919608 DOI: 10.1039/d2ra03370d  0.716
2021 Duong LV, Si NT, Hung NP, Nguyen MT. The binary boron lithium clusters BLi with = 1-14: in search for hydrogen storage materials. Physical Chemistry Chemical Physics : Pccp. PMID 34723314 DOI: 10.1039/d1cp03682c  0.315
2021 Zulueta YA, Nguyen MT. Enhanced Li-ion transport in divalent metal-doped LiSnO. Dalton Transactions (Cambridge, England : 2003). PMID 33570058 DOI: 10.1039/d0dt03860a  0.735
2021 Tri NN, Ho DQ, Carvalho AJP, Nguyen MT, Trung NT. Insights into adsorptive interactions between antibiotic molecules and rutile-TiO2 (110) surface Surface Science. 703: 121723. DOI: 10.1016/J.Susc.2020.121723  0.303
2020 Zulueta YA, Nguyen MT, Dawson JA. Boosting Li-Ion Transport in Transition-Metal-Doped LiSnO. Inorganic Chemistry. 59: 11841-11846. PMID 32799511 DOI: 10.1021/Acs.Inorgchem.0C01923  0.72
2020 Shakerzadeh E, Duong LV, Pham-Ho MP, Tahmasebi E, Nguyen MT. The teetotum cluster LiFeB and its possible use for constructing boron nanowires. Physical Chemistry Chemical Physics : Pccp. 22: 15013-15021. PMID 32597424 DOI: 10.1039/D0Cp02046J  0.391
2020 Simbizi R, Gahungu G, Nguyen MT. Molecular structure, IR, Raman and UV-VIS spectra of 2-cyanothiophene and 3-cyanothiophene: A comparative quantum chemical investigation. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 239: 118393. PMID 32480271 DOI: 10.1016/J.Saa.2020.118393  0.321
2020 Muya JT, Isamura BK, Issofa P, Nguyen MT. On the Interplay between σ Holes, Anion…H-C and Cation-π Interactions in Dibromo [2-2]-Paracyclophane Complexes. The Journal of Physical Chemistry. A. PMID 32364383 DOI: 10.1021/Acs.Jpca.9B09879  0.353
2020 Nhat PV, Si NT, Tram NTT, Duong LV, Nguyen MT. Elucidating the binding mechanism of thione-containing mercaptopurine and thioguanine drugs to small gold clusters. Journal of Computational Chemistry. PMID 32357385 DOI: 10.1002/Jcc.26216  0.32
2020 Celaya CA, Buendía F, Miralrio A, Paz-Borbón LO, Beltran M, Nguyen MT, Sansores LE. Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B, M = Sc and Ti: a theoretical study. Physical Chemistry Chemical Physics : Pccp. PMID 32242200 DOI: 10.1039/D0Cp00307G  0.4
2020 Nhat PV, Si NT, Nguyen MT. Structural Evolution and Stability Trend of Small-Sized Gold Clusters Au (n = 20 - 30). The Journal of Physical Chemistry. A. PMID 31990548 DOI: 10.1021/Acs.Jpca.9B09287  0.373
2020 Pham HT, Phan CD, Nguyen MT, Tam NM. A remarkable mixture of germanium with phosphorus and arsenic atoms making stable pentagonal hetero-prisms [M@Ge5E5]+, E = P, As and M = Fe, Ru, Os Rsc Advances. 10: 19781-19789. DOI: 10.1039/D0Ra01316A  0.32
2020 Jia M, Vanbuel J, Ferrari P, Schöllkopf W, Fielicke A, Nguyen MT, Janssens E. Hydrogen Adsorption and Dissociation on AlnRh2+ (n = 1 to 9) Clusters: Steric and Coordination Effects Journal of Physical Chemistry C. 124: 7624-7633. DOI: 10.1021/Acs.Jpcc.9B11230  0.316
2020 Mai DTT, Duong LV, Pham-Ho MP, Nguyen MT. Electronic Structure and Properties of Silicon-Doped Boron Clusters BnSi With N = 15 – 24 and Their Anions Journal of Physical Chemistry C. 124: 6770-6783. DOI: 10.1021/Acs.Jpcc.9B10140  0.416
2020 Zulueta YA, Nguyen MT, Dawson JA. Na- and K-Doped Li2SiO3 as an Alternative Solid Electrolyte for Solid-State Lithium Batteries Journal of Physical Chemistry C. 124: 4982-4988. DOI: 10.1021/Acs.Jpcc.9B10003  0.324
2020 Tri NN, Nguyen MT, Trung NT. A molecular level insight into adsorption of β-lactam antibiotics on vermiculite surface Surface Science. 695: 121588. DOI: 10.1016/J.Susc.2020.121588  0.322
2020 Tri NN, Duong LV, Nguyen MT. Optoelectronic properties of heptacene, its fluorinated derivatives and silole, thiophene analogues Materials Today Communications. 24: 101054. DOI: 10.1016/J.Mtcomm.2020.101054  0.382
2020 Hailu YM, Pham-Ho MP, Nguyen MT, Jiang J. Silole and selenophene-based D-π-A dyes in dye-sensitized solar cells: Insights from optoelectronic and regeneration properties Dyes and Pigments. 176: 108243. DOI: 10.1016/J.Dyepig.2020.108243  0.313
2020 Trang NV, Dung TN, Duong LV, Pham-Ho MP, Nguyen HMT, Nguyen MT. Structural, electronic, and optical properties of some new dithienosilole derivatives Structural Chemistry. 1-11. DOI: 10.1007/S11224-020-01565-1  0.335
2019 Tan Pham H, Nguyen MT. Formation of the MB18 Teetotum Boron Clusters with 4 and 5 Transition Metals, M = Rh, Pd, Ir, Pt. The Journal of Physical Chemistry. A. PMID 31483672 DOI: 10.1021/Acs.Jpca.9B04078  0.32
2019 Duong LV, Mai DTT, Pham-Ho MP, Nguyen MT. A theoretical approach to the role of different types of electrons in planar elongated boron clusters. Physical Chemistry Chemical Physics : Pccp. PMID 31168537 DOI: 10.1039/C9Cp00737G  0.357
2019 Nhat PV, Si NT, Nguyen MT. Comment on "Theoretical Investigations on Geometrical and Electronic Structures of Silver Clusters". Journal of Computational Chemistry. PMID 31063638 DOI: 10.1002/Jcc.25849  0.307
2019 Shakerzadeh E, Van Duong L, Tahmasebi E, Nguyen MT. The scandium doped boron cluster BSc: a fruit can-like structure. Physical Chemistry Chemical Physics : Pccp. PMID 30985847 DOI: 10.1039/C9Cp00892F  0.345
2019 Tam NM, Duong LV, Pham HT, Nguyen MT, Pham-Ho MP. Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BNi, n = 2-22, m = 1, 2. Physical Chemistry Chemical Physics : Pccp. PMID 30941393 DOI: 10.1039/C9Cp00762H  0.4
2019 Pham HT, Muya JT, Buendía F, Ceulemans A, Nguyen MT. Formation of the quasi-planar B boron cluster: topological path from B and disk aromaticity. Physical Chemistry Chemical Physics : Pccp. PMID 30874278 DOI: 10.1039/C9Cp00735K  0.316
2019 Trung NT, Khanh PN, Carvalho AJP, Nguyen MT. Remarkable shifts of C -H and O-H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes. Journal of Computational Chemistry. PMID 30715728 DOI: 10.1002/Jcc.25793  0.36
2019 Tam NM, Duong LV, Cuong NT, Nguyen MT. Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters AlnSim0/+ with n = 3–16 and m = 1, 2 Rsc Advances. 9: 27208-27223. DOI: 10.1039/C9Ra04004H  0.383
2019 Zulueta YA, Geerlings P, Tielens F, Nguyen MT. Influence of Oxygen–Sulfur Exchange on the Structural, Electronic, and Stability Properties of Alkali Hexastannates The Journal of Physical Chemistry C. 123: 24375-24382. DOI: 10.1021/Acs.Jpcc.9B06295  0.344
2019 Zulueta YA, Geerlings P, Tielens F, Nguyen MT. Lithium- and sodium-ion transport properties of Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13 Journal of Solid State Chemistry. 279: 120930. DOI: 10.1016/J.Jssc.2019.120930  0.362
2019 Huyen TL, Pham TV, Nguyen MT, Lin M. A model study on the mechanism and kinetics for reactions of the hydrated electron with H3O+ and NH4 + ions Chemical Physics Letters. 731: 136604. DOI: 10.1016/J.Cplett.2019.136604  0.394
2019 Mai DTT, Pham HT, Tam NM, Nguyen MT. Corrigendum to ‘‘Geometry and bonding of small binary boron-aluminum clusters BnAln (n = 1–7): Electron donation and interlocking aromaticity” [Chem. Phys. Lett. 714 (2019) 87–93] Chemical Physics Letters. 728: 225. DOI: 10.1016/J.Cplett.2019.04.033  0.331
2019 Mai DTT, Pham HT, Tam NM, Nguyen MT. Geometry and bonding of small binary boron-aluminum clusters BnAln (n = 1–7): Electron donation and interlocking aromaticity Chemical Physics Letters. 714: 87-93. DOI: 10.1016/J.Cplett.2018.10.065  0.356
2019 Majumdar D, Samanta PN, Roszak S, Nguyen MT, Leszczynski J. Jahn-Teller and Pseudo Jahn-Teller Effects: Influences on the Electronic Structures of Small Transition, Main Group and Mixed Metal Clusters Structural Chemistry. 31: 7-23. DOI: 10.1007/S11224-019-01448-0  0.326
2018 Patouossa I, Arvanitidis AG, Tshishimbi Muya J, Nguyen MT, Ceulemans A. Valence bonds in planar and quasi-planar boron disks. Physical Chemistry Chemical Physics : Pccp. PMID 30543328 DOI: 10.1039/C8Cp06749J  0.354
2018 Jia M, van der Tol J, Li Y, Chernyy V, Bakker JM, Pham LN, Nguyen MT, Janssens E. Structures and magnetic properties of small [Formula: see text] and Co Cr (n  =  3-5) clusters. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 30: 474002. PMID 30403192 DOI: 10.1088/1361-648X/Aae7B3  0.347
2018 Hailu YM, Nguyen MT, Jiang JC. Effects of the terminal donor unit in dyes with D-D-π-A architecture on the regeneration mechanism in DSSCs: a computational study. Physical Chemistry Chemical Physics : Pccp. PMID 30187074 DOI: 10.1039/C8Cp03821J  0.317
2018 Duong LV, Matito E, Solà M, Behzadi H, Momeni MJ, Nguyen MT. The electronic structure and stability of germanium tubes GeH and GeH. Physical Chemistry Chemical Physics : Pccp. PMID 30182123 DOI: 10.1039/C8Cp03737J  0.374
2018 Grandjean D, Coutiño-Gonzalez E, Cuong NT, Fron E, Baekelant W, Aghakhani S, Schlexer P, D'Acapito F, Banerjee D, Roeffaers MBJ, Nguyen MT, Hofkens J, Lievens P. Origin of the bright photoluminescence of few-atom silver clusters confined in LTA zeolites. Science (New York, N.Y.). 361: 686-690. PMID 30115807 DOI: 10.1126/Science.Aaq1308  0.342
2018 Pham HT, Nguyen MT. Formation of a bi-rhodium boron tube RhB and its great CO capture ability. Physical Chemistry Chemical Physics : Pccp. PMID 30113045 DOI: 10.1039/C8Cp03584A  0.372
2018 Pham LN, Nguyen MT. Another Look at Photoelectron Spectra of the Anion Cr2O2-: Multireference Characters and Energetic Degeneracy. Journal of Chemical Theory and Computation. PMID 30040893 DOI: 10.1021/Acs.Jctc.8B00412  0.343
2018 Nhat PV, Si NT, Nguyen MT. Elucidation of the molecular and electronic structures of some magic silver clusters Ag (n = 8, 18, 20). Journal of Molecular Modeling. 24: 209. PMID 30022315 DOI: 10.1007/S00894-018-3730-8  0.353
2018 Pham-Ho MP, Tan Pham H, Nguyen MT. The Boron Teetotum: Metallic [Ti(BCN)] and Bimetallic [Ti(BCN)] Nine-Membered Heterocycles with x + y = 3 and -1 ≤ q ≤ 3. The Journal of Physical Chemistry. A. PMID 29965766 DOI: 10.1021/Acs.Jpca.8B02713  0.388
2018 Dieu Hang T, Nguyen MT. Mechanistic Study on Water Splitting Reactions by Small Silicon Clusters SiX, X = Si, Be, Mg, Ca. The Journal of Physical Chemistry. A. PMID 29775306 DOI: 10.1021/Acs.Jpca.8B02237  0.352
2018 Jang H, Qiu Y, Hutchings ME, Nguyen M, Berben LA, Wang LP. Quantum chemical studies of redox properties and conformational changes of a four-center iron CO reduction electrocatalyst. Chemical Science. 9: 2645-2654. PMID 29732050 DOI: 10.1039/C7Sc04342B  0.301
2018 Pham HT, Dang TTM, Van Duong L, Tam NM, Nguyen MT. B@Si: strong stabilizing effects of a triatomic cyclic boron unit on tubular silicon clusters. Physical Chemistry Chemical Physics : Pccp. PMID 29493696 DOI: 10.1039/C8Cp00380G  0.332
2018 Jeilani YA, Ross B, Aweis N, Fearce C, Minh Hung H, Nguyen MT. Reaction Routes for Experimentally Observed Intermediates in the Prebiotic Formation of Nucleobases under High Temperature Conditions. The Journal of Physical Chemistry. A. PMID 29473752 DOI: 10.1021/Acs.Jpca.7B11466  0.346
2018 Pham HT, Nguyen MT. Aromaticity of Some Metal Clusters: A Different View from Magnetic Ring Current. The Journal of Physical Chemistry. A. PMID 29313678 DOI: 10.1021/Acs.Jpca.7B11191  0.369
2018 Pham LN, Claes P, Lievens P, Jiang L, Wende T, Asmis KR, Nguyen MT, Janssens E. Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters The Journal of Physical Chemistry C. 122: 27640-27647. DOI: 10.1021/Acs.Jpcc.8B10035  0.357
2018 Lin K, Nguyen MT, Waki K, Jiang J. Boron and Nitrogen Co-doped Graphene Used As Counter Electrode for Iodine Reduction in Dye-Sensitized Solar Cells Journal of Physical Chemistry C. 122: 26385-26392. DOI: 10.1021/Acs.Jpcc.8B06956  0.307
2018 Jia M, Vanbuel J, Ferrari P, Fernández EM, Gewinner S, Schöllkopf W, Nguyen MT, Fielicke A, Janssens E. Size Dependent H2 Adsorption on AlnRh+ (n = 1–12) Clusters Journal of Physical Chemistry C. 122: 18247-18255. DOI: 10.1021/Acs.Jpcc.8B04332  0.347
2018 Nguyen HT, Jiang J, Nguyen MT. A theoretical design of some silole-based dibenzothiophene-S,S-dioxide semiconducting compounds for red phosphorescence Organic Electronics. 54: 270-276. DOI: 10.1016/J.Orgel.2017.12.051  0.335
2018 Zulueta YA, Nguyen MT. Multisite occupation of divalent dopants in barium and strontium titanates Journal of Physics and Chemistry of Solids. 121: 151-156. DOI: 10.1016/J.Jpcs.2018.05.027  0.356
2018 Vanbuel J, Jia M, Ferrari P, Gewinner S, Schöllkopf W, Nguyen MT, Fielicke A, Janssens E. Competitive Molecular and Dissociative Hydrogen Chemisorption on Size Selected Doubly Rhodium Doped Aluminum Clusters Topics in Catalysis. 61: 62-70. DOI: 10.1007/S11244-017-0878-X  0.373
2017 Pham LN, Nguyen MT. Insights into Geometric and Electronic Structures of VGe3(-/0) Clusters from Anion Photoelectron Spectrum Assignment. The Journal of Physical Chemistry. A. PMID 28845661 DOI: 10.1021/Acs.Jpca.7B07459  0.335
2017 van der Tol J, Jia D, Li Y, Chernyy V, Bakker JM, Nguyen MT, Lievens P, Janssens E. Structural assignment of small cationic silver clusters by far-infrared spectroscopy and DFT calculations. Physical Chemistry Chemical Physics : Pccp. PMID 28707685 DOI: 10.1039/C7Cp03335D  0.356
2017 Pham HT, Nguyen MT. Theoretical Investigation on Metallic Hetero-fullerenes of Silicon and Germanium Mixed with Phosphorus and Arsenic Atoms M-A8E6, A = Si, Ge, E = P, As and M = Cr, Mo, W. The Journal of Physical Chemistry. A. PMID 28594556 DOI: 10.1021/Acs.Jpca.7B04631  0.338
2017 Pham LN, Nguyen MT. Titanium Digermanium: Theoretical Assignment Of Electronic Transitions Underlying Its Anion Photoelectron Spectrum. The Journal of Physical Chemistry. A. PMID 28211685 DOI: 10.1021/Acs.Jpca.7B00245  0.32
2017 Ferrari P, Vanbuel J, Tam NM, Nguyen MT, Gewinner S, Schöllkopf W, Fielicke A, Janssens E. The effect of charge transfers on the adsorption of CO on small Mo doped Pt clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28111816 DOI: 10.1002/Chem.201604894  0.332
2017 Nguyen HT, Hang TD, Nguyen MT. Theoretical Study of Silicon Monoxide Reactions with Ammonia and Methane. The Journal of Physical Chemistry. A. PMID 28084737 DOI: 10.1021/Acs.Jpca.6B11665  0.411
2017 Pham HT, Majumdar D, Leszczynski J, Nguyen MT. 4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model. Physical Chemistry Chemical Physics : Pccp. PMID 28079906 DOI: 10.1039/C6Cp05964C  0.381
2017 Duong LV, Nguyen MT. On the role of different types of electron in double ring tubular clusters Chemical Physics Letters. 685: 377-384. DOI: 10.1016/J.Cplett.2017.07.079  0.349
2017 Ngo ST, Nguyen MT, Nguyen MT. Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations Chemical Physics Letters. 676: 12-17. DOI: 10.1016/J.Cplett.2017.03.034  0.319
2017 Pham HT, Tam NM, Jeilani YA, Nguyen MT. Structural evolution and bonding of phosphorus-doped silicon clusters SinPm−/0/+ with n = 1–10, m = 1, 2 Computational and Theoretical Chemistry. 1107: 115-126. DOI: 10.1016/J.Comptc.2017.01.032  0.318
2017 Zulueta YA, Froeyen M, Nguyen MT. Structural properties and mechanical stability of lithium-ion based materials. A theoretical study Computational Materials Science. 136: 271-279. DOI: 10.1016/J.Commatsci.2017.04.033  0.333
2017 Nhat PV, Si NT, Leszczynski J, Nguyen MT. Another look at structure of gold clusters Au n from perspective of phenomenological shell model Chemical Physics. 493: 140-148. DOI: 10.1016/J.Chemphys.2017.06.009  0.375
2017 Pham HT, Nguyen HT, Nguyen MT. Mn@B 3 N 3 Si 8 + : a stable singlet manganese-doped hetero-atom-mixed silicon fullerene Structural Chemistry. 28: 1887-1893. DOI: 10.1007/S11224-017-0973-4  0.34
2017 Zulueta YA, Dawson JA, Froeyen M, Nguyen MT. Structural properties and mechanical stability of monoclinic lithium disilicate Physica Status Solidi B-Basic Solid State Physics. 254: 1700108. DOI: 10.1002/Pssb.201700108  0.355
2016 Pham LN, Nguyen MT. Electronic Structure of Neutral and Anionic Scandium Disilicon ScSi2(-/0) Clusters and the Related Anion Photoelectron Spectrum. The Journal of Physical Chemistry. A. 120: 9401-9410. PMID 27934329 DOI: 10.1021/Acs.Jpca.6B09067  0.354
2016 Hang TD, Hung HM, Nguyen MT. Structural assignment, and electronic and magnetic properties of lanthanide metal doped silicon heptamers Si7M(0/-) with M = Pr, Gd and Ho. Physical Chemistry Chemical Physics : Pccp. PMID 27808291 DOI: 10.1039/C6Cp05570B  0.355
2016 Pham HT, Ngo LQ, Pham-Ho MP, Nguyen MT. Theoretical Study of Small Scandium-Doped Silver Clusters ScAgn with n = 1-7: σ-Aromatic Feature. The Journal of Physical Chemistry. A. PMID 27648673 DOI: 10.1021/Acs.Jpca.6B08080  0.355
2016 Jeilani YA, Williams PN, Walton S, Nguyen MT. Unified reaction pathways for the prebiotic formation of RNA and DNA nucleobases. Physical Chemistry Chemical Physics : Pccp. PMID 27220279 DOI: 10.1039/C6Cp02686A  0.342
2016 Mai DT, Duong LV, Tai TB, Nguyen MT. Electronic Structure and Thermochemical Parameters of the Silicon-Doped Boron Clusters BnSi, with n = 8-14, and Their Anions. The Journal of Physical Chemistry. A. PMID 27128361 DOI: 10.1021/Acs.Jpca.6B00847  0.389
2016 Tai TB, Lee SU, Nguyen MT. Aromatic cages B: unprecedented existence of octagonal holes in boron clusters. Physical Chemistry Chemical Physics : Pccp. PMID 26966732 DOI: 10.1039/C5Cp07342A  0.334
2016 Pham HT, Lim KZ, Havenith RW, Nguyen MT. Aromatic character of planar boron-based clusters revisited by ring current calculations. Physical Chemistry Chemical Physics : Pccp. PMID 26956732 DOI: 10.1039/C5Cp07391J  0.361
2016 Huong VT, Tai TB, Nguyen MT. A theoretical study on charge transport of dithiolene nickel complexes. Physical Chemistry Chemical Physics : Pccp. PMID 26853679 DOI: 10.1039/C5Cp07277H  0.325
2016 Pham HT, Tam NM, Pham-Ho MP, Nguyen MT. Stability and bonding of the multiply coordinated bimetallic boron cycles: B8M22-, B7NM2 and B6C2M2 with M = Sc and Ti Rsc Advances. 6: 51503-51512. DOI: 10.1039/C6Ra04948F  0.368
2016 Trung NT, Thu Trang NT, Ngan VT, Quang DT, Nguyen MT. Complexes of carbon dioxide with dihalogenated ethylenes: Structure, stability and interaction Rsc Advances. 6: 31401-31409. DOI: 10.1039/C6Ra03558B  0.354
2016 Li Y, Tam NM, Woodham AP, Lyon JT, Li Z, Lievens P, Fielicke A, Nguyen MT, Janssens E. Structure Dependent Magnetic Coupling in Cobalt-Doped Silicon Clusters Journal of Physical Chemistry C. 120: 19454-19460. DOI: 10.1021/Acs.Jpcc.6B06320  0.328
2016 Tam NM, Nguyen MT. Theoretical Study of the SinMgm Clusters and Their Cations: Toward Silicon Nanowires with Magnesium Linkers Journal of Physical Chemistry C. 120: 15514-15526. DOI: 10.1021/Acs.Jpcc.6B06051  0.338
2016 Nguyen HT, Nguyen MT. Silole-based nickel bisdithiolene complexes: A theoretical design for optoelectronic applications Journal of Physical Chemistry C. 120: 16418-16426. DOI: 10.1021/Acs.Jpcc.6B04509  0.31
2016 Hang TD, Nguyen HT, Nguyen MT. Methanol activation catalyzed by small earth-alkali mixed silicon clusters Sim-nMn with M = Be, Mg, Ca and m = 3-4, n = 0-1 Journal of Physical Chemistry C. 120: 10442-10451. DOI: 10.1021/Acs.Jpcc.6B02215  0.36
2016 Zulueta YA, Dawson JA, Leyet Y, Anglada-Rivera J, Guerrero F, Silva RS, Nguyen MT. Consequences of Ca multisite occupation for the conducting properties of BaTiO3 Journal of Solid State Chemistry. 243: 77-82. DOI: 10.1016/J.Jssc.2016.08.013  0.306
2016 Zulueta YA, Dawson JA, Mune PD, Froeyen M, Nguyen MT. Oxygen vacancy generation in rare-earth-doped SrTiO3 Physica Status Solidi B-Basic Solid State Physics. 253: 2197-2203. DOI: 10.1002/Pssb.201600315  0.327
2015 Jeilani YA, Fearce C, Nguyen MT. Acetylene as an essential building block for prebiotic formation of pyrimidine bases on Titan. Physical Chemistry Chemical Physics : Pccp. 17: 24294-303. PMID 26325173 DOI: 10.1039/C5Cp03247D  0.333
2015 Nguyen HT, Jeilani YA, Hung HM, Nguyen MT. Radical Pathways for the Prebiotic Formation of Pyrimidine Bases from Formamide. The Journal of Physical Chemistry. A. PMID 26196536 DOI: 10.1021/Acs.Jpca.5B03625  0.358
2015 Ngan VT, Janssens E, Claes P, Fielicke A, Nguyen MT, Lievens P. Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects. Physical Chemistry Chemical Physics : Pccp. 17: 17584-91. PMID 26098279 DOI: 10.1039/C5Cp00700C  0.34
2015 Pham HT, Nguyen MT. Effects of bimetallic doping on small cyclic and tubular boron clusters: B7M2 and B14M2 structures with M = Fe, Co. Physical Chemistry Chemical Physics : Pccp. 17: 17335-45. PMID 26073876 DOI: 10.1039/C5Cp01650A  0.343
2015 Nguyen HT, Nguyen MT. Decomposition pathways of formamide in the presence of vanadium and titanium monoxides. Physical Chemistry Chemical Physics : Pccp. 17: 16927-36. PMID 26058982 DOI: 10.1039/C5Cp01456E  0.375
2015 Hang TD, Hung HM, Nguyen HT, Nguyen MT. Structures, Thermochemical Properties, and Bonding of Mixed Alkaline-Earth-Metal Silicon Trimers Si3M(+/0/-) with M = Be, Mg, Ca. The Journal of Physical Chemistry. A. 119: 6493-503. PMID 25993402 DOI: 10.1021/Acs.Jpca.5B02492  0.379
2015 Tai TB, Nguyen MT. Electronic structure and photoelectron spectra of Bn with n = 26-29: an overview of structural characteristics and growth mechanism of boron clusters. Physical Chemistry Chemical Physics : Pccp. 17: 13672-9. PMID 25942568 DOI: 10.1039/C5Cp01851J  0.362
2015 Tai TB, Nguyen MT. The B32 cluster has the most stable bowl structure with a remarkable heptagonal hole. Chemical Communications (Cambridge, England). 51: 7677-80. PMID 25845816 DOI: 10.1039/C5Cc01252J  0.318
2015 Tam NM, Hang TD, Pham HT, Nguyen HT, Pham-Ho MP, Denis PA, Nguyen MT. Bonding and singlet-triplet gap of silicon trimer: effects of protonation and attachment of alkali metal cations. Journal of Computational Chemistry. 36: 805-15. PMID 25694392 DOI: 10.1002/Jcc.23856  0.343
2015 Tam NM, Pham HT, Duong LV, Pham-Ho MP, Nguyen MT. Fullerene-like boron clusters stabilized by an endohedrally doped iron atom: B(n)Fe with n = 14, 16, 18 and 20. Physical Chemistry Chemical Physics : Pccp. 17: 3000-3. PMID 25557191 DOI: 10.1039/C4Cp04279D  0.323
2015 Huong VTT, Tai TB, Nguyen MT. Design of novel tetra-hetero[8]circulenes: A theoretical study of electronic structure and charge transport characteristics Rsc Advances. 5: 24167-24174. DOI: 10.1039/C4Ra16485G  0.345
2015 Nguyen VS, Majumdar D, Leszczynski J, Nguyen MT. Hydrogen release from ammonia alane-based materials: Formation of cyclotrialazane and alazine Journal of Physical Chemistry C. 119: 4524-4539. DOI: 10.1021/Jp511668Z  0.367
2015 Nguyen HT, Majumdar D, Leszczynski J, Nguyen MT. Borane and alane mediated hydrogen release from silane and methylsilane Chemical Physics Letters. 620: 38-42. DOI: 10.1016/J.Cplett.2014.12.010  0.365
2015 Muya JT, Nguyen MT, Ceulemans A. Chemical Bonding, Reactivity, and Viability of Large Boron Clusters Annual Reports in Computational Chemistry. DOI: 10.1016/Bs.Arcc.2015.09.004  0.326
2015 Zulueta YA, Dawson JA, Leyet Y, Guerrero F, Anglada-Rivera J, Nguyen MT. The potential existence of mixed defect incorporation modes for rare-earth doped cubic BaTiO3 Physica Status Solidi (B) Basic Research. DOI: 10.1002/Pssb.201552329  0.328
2014 Duong LV, Pham HT, Tam NM, Nguyen MT. A particle on a hollow cylinder: the triple ring tubular cluster B27(+). Physical Chemistry Chemical Physics : Pccp. 16: 19470-8. PMID 25102921 DOI: 10.1039/C4Cp01996B  0.362
2014 Tung NT, Tam NM, Nguyen MT, Lievens P, Janssens E. Influence of Cr doping on the stability and structure of small cobalt oxide clusters. The Journal of Chemical Physics. 141: 044311. PMID 25084914 DOI: 10.1063/1.4890500  0.335
2014 Nguyen HT, Nguyen MT. Effects of water molecules on rearrangements of formamide on the kaolinite basal (001) surface. The Journal of Physical Chemistry. A. 118: 7017-23. PMID 25072600 DOI: 10.1021/Jp5053216  0.304
2014 Arvanitidis AG, Tai TB, Nguyen MT, Ceulemans A. Quantum rules for planar boron nanoclusters. Physical Chemistry Chemical Physics : Pccp. 16: 18311-8. PMID 25059906 DOI: 10.1039/C4Cp02323D  0.336
2014 Nguyen HT, Nguyen MT. Effects of sulfur-deficient defect and water on rearrangements of formamide on pyrite (100) surface. The Journal of Physical Chemistry. A. 118: 4079-86. PMID 24832217 DOI: 10.1021/Jp5013945  0.312
2014 Li Y, Tam NM, Claes P, Woodham AP, Lyon JT, Ngan VT, Nguyen MT, Lievens P, Fielicke A, Janssens E. Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, Si(n)Co (n = 10-12). The Journal of Physical Chemistry. A. 118: 8198-203. PMID 24758409 DOI: 10.1021/Jp500928T  0.369
2014 Jeilani YA, Orlando TM, Pope A, Pirim C, Nguyen MT. Prebiotic synthesis of triazines from urea: A theoretical study of free radical routes to melamine, ammeline, ammelide and cyanuric acid Rsc Advances. 4: 32375-32382. DOI: 10.1039/C4Ra03717K  0.338
2014 Pham HT, Duong LV, Nguyen MT. Electronic structure and chemical bonding in the double ring tubular boron clusters Journal of Physical Chemistry C. 118: 24181-24187. DOI: 10.1021/Jp507901N  0.343
2014 Jeilani YA, Nguyen HT, Cardelino BH, Nguyen MT. Free radical pathways for the prebiotic formation of xanthine and isoguanine from formamide Chemical Physics Letters. 598: 58-64. DOI: 10.1016/J.Cplett.2014.02.053  0.361
2014 Tam NM, Ngan VT, Nguyen MT. Planar tetracoordinate carbon stabilized by heavier congener cages: The Si9C and Ge9C clusters Chemical Physics Letters. 595: 272-276. DOI: 10.1016/J.Cplett.2014.02.015  0.333
2013 Jeilani YA, Nguyen HT, Newallo D, Dimandja JM, Nguyen MT. Free radical routes for prebiotic formation of DNA nucleobases from formamide. Physical Chemistry Chemical Physics : Pccp. 15: 21084-93. PMID 24219977 DOI: 10.1039/C3Cp53108B  0.333
2013 Tai TB, Huong VT, Nguyen MT. Design of aromatic heteropolycyclics containing borole frameworks. Chemical Communications (Cambridge, England). 49: 11548-50. PMID 24178129 DOI: 10.1039/C3Cc47573E  0.314
2013 Tai TB, Havenith RW, Teunissen JL, Dok AR, Hallaert SD, Nguyen MT, Ceulemans A. Particle on a boron disk: ring currents and disk aromaticity in B20(2-). Inorganic Chemistry. 52: 10595-600. PMID 24011355 DOI: 10.1021/Ic401596S  0.341
2013 Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process. The Journal of Physical Chemistry. B. 117: 9333-42. PMID 23902343 DOI: 10.1021/Jp404540X  0.318
2013 Tam NM, Tai TB, Ngan VT, Nguyen MT. Structure, thermochemical properties, and growth sequence of aluminum-doped silicon clusters Si(n)Al(m) (n = 1-11, m = 1-2) and their anions. The Journal of Physical Chemistry. A. 117: 6867-82. PMID 23837568 DOI: 10.1021/Jp405280C  0.322
2013 Claes P, Ngan VT, Haertelt M, Lyon JT, Fielicke A, Nguyen MT, Lievens P, Janssens E. The structures of neutral transition metal doped silicon clusters, Si(n)X (n = 6-9; X = V, Mn). The Journal of Chemical Physics. 138: 194301. PMID 23697412 DOI: 10.1063/1.4803871  0.367
2013 Tai TB, Nguyen MT. Boron-boron multiple bond in [B(NHC)]2: towards stable and aromatic [B(NHC)]n rings. Angewandte Chemie (International Ed. in English). 52: 4554-7. PMID 23512236 DOI: 10.1002/Anie.201300126  0.31
2013 Ngan VT, Pierloot K, Nguyen MT. Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster. Physical Chemistry Chemical Physics : Pccp. 15: 5493-8. PMID 23474593 DOI: 10.1039/C3Cp43390K  0.323
2013 Nguyen VS, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of the decomposition of formamide in the presence of water molecules Journal of Physical Chemistry A. 117: 2543-2555. PMID 23461351 DOI: 10.1021/Jp312853J  0.367
2013 De Haeck J, Tai TB, Bhattacharyya S, Le HT, Janssens E, Nguyen MT, Lievens P. Structures and ionization energies of small lithium doped germanium clusters. Physical Chemistry Chemical Physics : Pccp. 15: 5151-62. PMID 23450174 DOI: 10.1039/C3Cp44395G  0.437
2013 Muya JT, Lijnen E, Nguyen MT, Ceulemans A. The boron conundrum: which principles underlie the formation of large hollow boron cages? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 346-63. PMID 23345038 DOI: 10.1002/Cphc.201200878  0.329
2013 Muya JT, Ramanantoanina H, Daul C, Nguyen MT, Gopakumar G, Ceulemans A. Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study. Physical Chemistry Chemical Physics : Pccp. 15: 2829-35. PMID 23338939 DOI: 10.1039/C2Cp43171H  0.325
2013 Nhat PV, Tai TB, Nguyen MT. Theoretical study of Au(n)V-CO, n = 1-14: the dopant vanadium enhances CO adsorption on gold clusters. The Journal of Chemical Physics. 137: 164312. PMID 23126715 DOI: 10.1063/1.4761892  0.319
2013 Tai TB, Huong VTT, Nguyen MT. Theoretical Design of π-Conjugated Heteropolycyclic Compounds Containing a Tricoordinated Boron Center The Journal of Physical Chemistry C. 117: 14999-15008. DOI: 10.1021/Jp4049154  0.365
2013 Velázquez JJ, Shestakov MV, Tikhomirov VK, Cuong NT, Lahoz F, Chibotaru LF, Nguyen MT, Rodríguez VD, Moshchalkov VV. Mechanism of millisecond lifetime luminescence of Li nanoclusters dispersed in ZnO:Li nanocrystals Optical Materials. 35: 638-643. DOI: 10.1016/J.Optmat.2012.10.015  0.333
2013 Denis PA, Tam NM, Nguyen MT. Heat of formation and thermochemical parameters of silole Chemical Physics Letters. 588: 17-21. DOI: 10.1016/J.Cplett.2013.09.058  0.387
2013 Trung NT, Nguyen MT. Interactions of carbon dioxide with model organic molecules: A comparative theoretical study Chemical Physics Letters. 581: 10-15. DOI: 10.1016/J.Cplett.2013.05.048  0.334
2013 Nam PC, Chandra AK, Nguyen MT. Performance of an integrated approach for prediction of bond dissociation enthalpies of phenols extracted from ginger and tea Chemical Physics Letters. 555: 44-50. DOI: 10.1016/J.Cplett.2012.10.072  0.308
2013 Nam PC, Nguyen MT. The Se-H bond of benzeneselenols (ArSe-H): Relationship between bond dissociation enthalpy and spin density of radicals Chemical Physics. 415: 18-25. DOI: 10.1016/J.Chemphys.2013.02.008  0.375
2012 Ngan VT, Janssens E, Claes P, Lyon JT, Fielicke A, Nguyen MT, Lievens P. High magnetic moments in manganese-doped silicon clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 15788-93. PMID 23090866 DOI: 10.1002/Chem.201201839  0.334
2012 Huong VT, Tai TB, Nguyen MT. The π-conjugated P-flowers C16(PH)8 and C16(PF)8 are potential materials for organic n-type semiconductors. Physical Chemistry Chemical Physics : Pccp. 14: 14832-41. PMID 22911057 DOI: 10.1039/C2Cp42474F  0.337
2012 Nhat PV, Nguyen MT. Structures, spectra, and energies of niobium clusters from Nb13 to Nb20. Journal of Physical Chemistry A. 116: 7405-7418. PMID 22686504 DOI: 10.1021/Jp302279J  0.401
2012 De Haeck J, Bhattacharyya S, Le HT, Debruyne D, Tam NM, Ngan VT, Janssens E, Nguyen MT, Lievens P. Ionization energies and structures of lithium doped silicon clusters. Physical Chemistry Chemical Physics : Pccp. 14: 8542-50. PMID 22614050 DOI: 10.1039/C2Cp40465F  0.409
2012 Cuong NT, Tikhomirov VK, Chibotaru LF, Stesmans A, Rodríguez VD, Nguyen MT, Moshchalkov VV. Experiment and theoretical modeling of the luminescence of silver nanoclusters dispersed in oxyfluoride glass. The Journal of Chemical Physics. 136: 174108. PMID 22583211 DOI: 10.1063/1.4707709  0.361
2012 Nguyen VS, Elsamra RM, Peeters J, Carl SA, Nguyen MT. Experimental and theoretical study of the reaction of the ethynyl radical with nitrous oxide, C2H + N2O. Physical Chemistry Chemical Physics : Pccp. 14: 7456-70. PMID 22517118 DOI: 10.1039/C2Cp40367F  0.392
2012 Vancoillie S, Hendrickx M, Nguyen MT, Pierloot K, Ceulemans A, Mack J, Kobayashi N. Fourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrins. The Journal of Physical Chemistry. A. 116: 3960-7. PMID 22435833 DOI: 10.1021/Jp302623Q  0.306
2012 Tam NM, Ngan VT, de Haeck J, Bhattacharyya S, Le HT, Janssens E, Lievens P, Nguyen MT. Singly and doubly lithium doped silicon clusters: geometrical and electronic structures and ionization energies. The Journal of Chemical Physics. 136: 024301. PMID 22260573 DOI: 10.1063/1.3672164  0.391
2012 Tai TB, Nguyen MT. Electronic structure and thermochemical properties of silicon-doped lithium clusters Li(n)Si0/+, n = 1-8: new insights on their stability. Journal of Computational Chemistry. 33: 800-9. PMID 22241620 DOI: 10.1002/Jcc.22911  0.355
2012 Nguyen HT, Huong VTT, Nguyen MT. Silole-based oligomers as electron transport materials Chemical Physics Letters. 550: 33-40. DOI: 10.1016/J.Cplett.2012.08.051  0.353
2012 Muya JT, Sato T, Nguyen MT, Ceulemans A. Pseudo-Jahn-Teller origin of icosahedral instability in boron buckyball, B 80 Chemical Physics Letters. 543: 111-116. DOI: 10.1016/J.Cplett.2012.06.049  0.347
2012 Nguyen HT, Nguyen TQ, Nguyen MT. Theoretical study of conjugated polyelectrolyte electron injection layers: Effects of counterions, charged groups and charge reversal Chemical Physics Letters. 530: 39-44. DOI: 10.1016/J.Cplett.2012.01.080  0.329
2012 Nhat PV, Cuong NT, Duy PK, Nguyen MT. Theoretical study of manganese hydrides and halides, MnXn with X = H, F, Cl, Br and n = 1–4 Chemical Physics. 400: 185-197. DOI: 10.1016/J.Chemphys.2012.04.008  0.427
2012 Tai TB, Tam NM, Nguyen MT. The Boron conundrum: the case of cationic clusters B n + with n = 2–20 Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1241-8  0.359
2011 Lang SM, Claes P, Cuong NT, Nguyen MT, Lievens P, Janssens E. Copper doping of small gold cluster cations: influence on geometric and electronic structure. Journal of Chemical Physics. 135: 224305. PMID 22168692 DOI: 10.1063/1.3664307  0.383
2011 Claes P, Janssens E, Ngan VT, Gruene P, Lyon JT, Harding DJ, Fielicke A, Nguyen MT, Lievens P. Structural identification of caged vanadium doped silicon clusters. Physical Review Letters. 107: 173401. PMID 22107515 DOI: 10.1103/Physrevlett.107.173401  0.324
2011 Nhat PV, Ngan VT, Tai TB, Nguyen MT. Reply to "Comment on 'Electronic structures, vibrational and thermochemical properties of neutral and charged niobium clusters Nb(n), n = 7-12'". The Journal of Physical Chemistry. A. 115: 14127-8. PMID 22047092 DOI: 10.1021/Jp210011A  0.32
2011 Bean DE, Muya JT, Fowler PW, Nguyen MT, Ceulemans A. Ring currents in boron and carbon buckyballs, B80 and C60. Physical Chemistry Chemical Physics : Pccp. 13: 20855-62. PMID 22005663 DOI: 10.1039/C1Cp22521A  0.302
2011 Nhat PV, Nguyen MT. Trends in structural, electronic and energetic properties of bimetallic vanadium–gold clusters AunV with n = 1–14 Physical Chemistry Chemical Physics. 13: 16254-16264. PMID 21837311 DOI: 10.1039/C1Cp22078K  0.403
2011 Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study Dalton Transactions. 40: 8540-8548. PMID 21776513 DOI: 10.1039/C1Dt10472A  0.415
2011 Truong BT, Nguyen MT. Enhanced stability by three-dimensional aromaticity of endohedrally doped clusters X(10)M(0/-) with X = Ge, Sn, Pb and M = Cu, Ag, Au. Journal of Physical Chemistry A. 115: 9993-9999. PMID 21749123 DOI: 10.1021/Jp111324N  0.346
2011 Muya JT, De Proft F, Geerlings P, Nguyen MT, Ceulemans A. Theoretical study on the regioselectivity of the B80 buckyball in electrophilic and nucleophilic reactions using DFT-based reactivity indices. The Journal of Physical Chemistry. A. 115: 9069-80. PMID 21718058 DOI: 10.1021/Jp2050367  0.37
2011 Tai TB, Nhat PV, Nguyen MT, Li S, Dixon DA. Electronic structure and thermochemical properties of small neutral and cationic lithium clusters and boron-doped lithium clusters: Li(n)(0/+) and Li(n)B(0/+) (n = 1-8). The Journal of Physical Chemistry. A. 115: 7673-86. PMID 21671620 DOI: 10.1021/Jp200992U  0.392
2011 Nhat PV, Ngan VT, Tai TB, Nguyen MT. Electronic structures, vibrational and thermochemical properties of neutral and charged niobium clusters Nb(n), n = 7-12. The Journal of Physical Chemistry. A. 115: 3523-35. PMID 21446686 DOI: 10.1021/Jp110758P  0.417
2011 Muya JT, Gopakumar G, Nguyen MT, Ceulemans A. The leapfrog principle for boron fullerenes: a theoretical study of structure and stability of B112. Physical Chemistry Chemical Physics : Pccp. 13: 7524-33. PMID 21423936 DOI: 10.1039/C0Cp02130J  0.376
2011 Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Formation and hydrogen release of hydrazine bisborane: Transfer vs. attachment of a borane Physical Chemistry Chemical Physics. 13: 6649-6656. PMID 21384002 DOI: 10.1039/C0Cp02484H  0.366
2011 Muya JT, Lijnen E, Nguyen MT, Ceulemans A. Encapsulation of small base molecules and tetrahedral/cubane-like clusters of group V atoms in the boron buckyball: a density functional theory study. The Journal of Physical Chemistry. A. 115: 2268-80. PMID 21351787 DOI: 10.1021/Jp107630Q  0.359
2011 Nguyen VS, Abbott HL, Dawley MM, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of formamide decomposition pathways Journal of Physical Chemistry A. 115: 841-851. PMID 21229996 DOI: 10.1021/Jp109143J  0.38
2011 Swinnen S, Nguyen VS, Nguyen MT. Theoretical study of the hydrogen release mechanism from a lithium derivative of ammonia borane, LiNH 2BH 3-NH 3BH 3 Chemical Physics Letters. 517: 22-28. DOI: 10.1016/J.Cplett.2011.10.010  0.359
2011 Swinnen S, Elsamra RMI, Nguyen VS, Peeters J, Carl SA, Nguyen MT. Theoretical and experimental investigation of the C 2H + SO 2 reaction over the range T = 295-800 K Chemical Physics Letters. 513: 201-207. DOI: 10.1016/J.Cplett.2011.07.098  0.31
2011 Swinnen S, Nguyen VS, Nguyen MT. Hydrogen release from ammonia borane and derivatives in the presence of a ruthenium complex incorporating cooperative PNP ligands Chemical Physics Letters. 513: 195-200. DOI: 10.1016/J.Cplett.2011.07.097  0.306
2011 Tai TB, Nguyen HMT, Nguyen MT. The group 14 cationic clusters by encapsulation of coinage metals X 10M+, with X = Ge, Sn, Pb and M = Cu, Ag, Au: Enhanced stability of 40 valence electron systems Chemical Physics Letters. 502: 187-193. DOI: 10.1016/J.Cplett.2010.12.021  0.335
2011 Tai TB, Tam NM, Nguyen MT. Evolution of structures and stabilities of zinc-doped tin clusters SnnZn, n=1–12. Three-dimensional aromaticity of the magic clusters Sn10Zn and Sn12Zn Chemical Physics. 388: 1-8. DOI: 10.1016/J.Chemphys.2011.06.041  0.334
2011 Nguyen MT, Majumdar D, Leszczynski J, Roszak S. Structure and Bonding of Simple Manganese‐Containing Compounds Patai's Chemistry of Functional Groups. DOI: 10.1002/9780470682531.Pat0535  0.362
2010 Vu TN, Gruene P, Claes P, Janssens E, Fielicke A, Nguyen MT, Lievens P. Disparate effects of Cu and V on structures of exohedral transition metal-doped silicon clusters: a combined far-infrared spectroscopic and computational study. Journal of the American Chemical Society. 132: 15589-602. PMID 20961107 DOI: 10.1021/Ja105099U  0.354
2010 Lin L, Claes P, Höltzl T, Janssens E, Wende T, Bergmann R, Santambrogio G, Meijer G, Asmis KR, Nguyen MT, Lievens P. The structure of Au(6)Y(+) in the gas phase. Physical Chemistry Chemical Physics : Pccp. 12: 13907-13. PMID 20852821 DOI: 10.1039/C0Cp00911C  0.38
2010 Tai TB, Nhat PV, Nguyen MT. Structure and stability of aluminium doped lithium clusters (LinAl0/+, n = 1–8): a case of the phenomenological shell model Physical Chemistry Chemical Physics. 12: 11477-11486. PMID 20676432 DOI: 10.1039/C003401K  0.405
2010 Ngan VT, Nguyen MT. The Aromatic 8-Electron Cubic Silicon Clusters Be@Si8, B@Si8+, and C@Si82+ Journal of Physical Chemistry A. 114: 7609-7615. PMID 20578767 DOI: 10.1021/Jp103180Y  0.301
2010 Lin L, Claes P, Gruene P, Meijer G, Fielicke A, Nguyen MT, Lievens P. Far-Infrared Spectra of Yttrium-Doped Gold Clusters AunY (n=1–9) Chemphyschem. 11: 1932-1943. PMID 20512838 DOI: 10.1002/Cphc.200900994  0.389
2010 Asatryan R, Bozzelli JW, da Silva G, Swinnen S, Nguyen MT. Formation and decomposition of chemically activated and stabilized hydrazine. The Journal of Physical Chemistry. A. 114: 6235-49. PMID 20459147 DOI: 10.1021/Jp101640P  0.349
2010 Grant DJ, Garner EB, Matus MH, Nguyen MT, Peterson KA, Francisco JS, Dixon DA. Thermodynamic properties of the XO(2), X(2)O, XYO, X(2)O(2), and XYO(2) (X, Y = Cl, Br, and I) isomers. The Journal of Physical Chemistry. A. 114: 4254-65. PMID 20187618 DOI: 10.1021/Jp911320P  0.365
2010 Höltzl T, Nguyen MT, Veszprémi T. Mercury dications: linear form is more stable than aromatic ring Physical Chemistry Chemical Physics. 12: 556-558. PMID 20066340 DOI: 10.1039/B916847H  0.343
2010 Höltzl T, Nguyen MT, Veszprémi T. Formation of Phosphaalkyne Trimers: A Mechanistic Study Organometallics. 29: 1107-1116. DOI: 10.1021/Om900812S  0.384
2010 Kiselev VG, Swinnen S, Nguyen VS, Gritsan NP, Nguyen MT. Fast reactions of hydroxycarbenes: Tunneling effect versus bimolecular processes Journal of Physical Chemistry A. 114: 5573-5579. DOI: 10.1021/Jp911655A  0.333
2010 Nhat PV, Ngan VT, Nguyen MT. A New Look at the Structure and Vibrational Spectra of Small Niobium Clusters and Their Ions Journal of Physical Chemistry C. 114: 13210-13218. DOI: 10.1021/Jp103484K  0.393
2010 Lin L, Lievens P, Nguyen MT. In search of aromatic seven-membered rings Journal of Molecular Structure: Theochem. 943: 23-31. DOI: 10.1016/J.Theochem.2009.09.004  0.364
2010 Cuong NT, Tai TB, Ha VTT, Nguyen MT. Thermochemical parameters of caffeine, theophylline, and xanthine The Journal of Chemical Thermodynamics. 42: 437-440. DOI: 10.1016/J.Jct.2009.10.006  0.33
2010 Gerbaux P, Winter JD, Flammang R, Nguyen VS, Nguyen MT. Metastable dimethyl phthalate molecular ions: Does the loss of a methoxyl radical proceed with or without anchimeric assistance? International Journal of Mass Spectrometry. 290: 127-132. DOI: 10.1016/J.Ijms.2009.12.012  0.321
2010 Pham-Tran N, Nguyen MT. Electronic structure and properties of some oligomers based on fluorinated 1H-phospholes: n- versus p-type materials Comptes Rendus Chimie. 13: 912-922. DOI: 10.1016/J.Crci.2010.06.011  0.377
2010 Nguyen VS, Swinnen S, Nguyen MT. Calculations suggest a new preparation route to ammonium hydrotriborate salt for use in hydrogen storage Chemical Physics Letters. 500: 237-241. DOI: 10.1016/J.Cplett.2010.10.032  0.35
2010 Höltzl T, Veszprémi T, Nguyen MT. Tuning the position of unpaired electrons and doublet–quartet gap of the 1,3,5-trimethylenebenzene triradical by nitrogen, phosphorus and arsenic substitution Chemical Physics Letters. 499: 26-30. DOI: 10.1016/J.Cplett.2010.08.085  0.356
2010 Lin L, Lievens P, Nguyen MT. Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n=1–9) Chemical Physics Letters. 498: 296-301. DOI: 10.1016/J.Cplett.2010.08.068  0.325
2010 Lin L, Nguyen MT. Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts Chemical Physics Letters. 498: 120-124. DOI: 10.1016/J.Cplett.2010.08.030  0.329
2010 Swinnen S, Nguyen VS, Nguyen MT. Catalytic generation of molecular hydrogen from hydrazine using lithium and beryllium hydrides Chemical Physics Letters. 496: 25-31. DOI: 10.1016/J.Cplett.2010.07.024  0.341
2010 Swinnen S, Nguyen VS, Nguyen MT. Potential hydrogen storage of lithium amidoboranes and derivatives Chemical Physics Letters. 489: 148-153. DOI: 10.1016/J.Cplett.2010.02.060  0.379
2010 Tai TB, Nguyen MT. The high stability of boron-doped lithium clusters Li5B, Li6B+/− and Li7B: A case of the phenomenological shell model Chemical Physics Letters. 489: 75-80. DOI: 10.1016/J.Cplett.2010.02.036  0.362
2010 Nguyen NH, Tran TH, Nguyen MT, Le MC. Density functional theory study of the oxidative dehydrogenation of propane on the (001) surface of V2O5 International Journal of Quantum Chemistry. 110: 2653-2670. DOI: 10.1002/Qua.22389  0.373
2009 Nguyen NH, Hue TT, Nguyen MT. Study of the adsorption step in the oxidative dehydrogenation of propane on V(2)O(5) (001) using calculations of electronic density of states. Interdisciplinary Sciences, Computational Life Sciences. 1: 308-14. PMID 20640810 DOI: 10.1007/S12539-009-0050-9  0.346
2009 Vinh-Son N, Swinnen S, Matus MH, Nguyen MT, Dixon DA. The effect of the NH2 substituent on NH3: hydrazine as an alternative for ammonia in hydrogen release in the presence of boranes and alanes. Physical Chemistry Chemical Physics : Pccp. 11: 6339-44. PMID 19809664 DOI: 10.1039/B823358F  0.398
2009 Ngan VT, De Haeck J, Le HT, Gopakumar G, Lievens P, Nguyen MT. Experimental detection and theoretical characterization of germanium-doped lithium clusters Li(n)Ge (n = 1-7). The Journal of Physical Chemistry. A. 113: 9080-91. PMID 19621914 DOI: 10.1021/Jp9056913  0.402
2009 Nguyen MT, Matus MH, Ngan VT, Grant DJ, Dixon DA. Thermochemistry and electronic structure of small boron and boron oxide clusters and their anions. The Journal of Physical Chemistry. A. 113: 4895-909. PMID 19331375 DOI: 10.1021/Jp811391V  0.364
2009 Höltzl T, Veldeman N, Haeck JD, Veszprémi T, Lievens P, Nguyen MT. Growth Mechanism and Chemical Bonding in Scandium‐Doped Copper Clusters: Experimental and Theoretical Study in Concert Chemistry: a European Journal. 15: 3970-3982. PMID 19296484 DOI: 10.1002/Chem.200802372  0.34
2009 Trung NT, Hue TT, Nguyen MT. Remarkable Blue Shifts of C-H and N-H Stretching Frequencies in the Interaction of Monosubstituted Formaldehyde and Thioformaldehyde with Nitrosyl Hydride Journal of Physical Chemistry A. 113: 3245-3253. PMID 19256510 DOI: 10.1021/Jp810826Z  0.389
2009 Trung NT, Hue TT, Nguyen MT. Interaction of CHX3 (X = F, Cl, Br) with HNO induces remarkable blue shifts of both C–H and N–H bonds Physical Chemistry Chemical Physics. 11: 926-933. PMID 19177210 DOI: 10.1039/B816112G  0.35
2009 Matus MH, Grant DJ, Nguyen MT, Dixon DA. Fundamental thermochemical properties of ammonia borane and dehydrogenated derivatives (BNHn, n ) 0-6) Journal of Physical Chemistry C. 113: 16553-16560. DOI: 10.1021/Jp905318Y  0.44
2009 Nguyen VS, Swinnen S, Nguyen MT, Dixon DA. Computational study of molecular complexes based on ammonia alane for chemical hydrogen storage Journal of Physical Chemistry C. 113: 18914-18926. DOI: 10.1021/Jp904344P  0.369
2009 Gopakumar G, Wang X, Lin L, Haeck JD, Lievens P, Nguyen MT. Lithium-Doped Germanium Nanowire? Experimental and Theoretical Indication The Journal of Physical Chemistry C. 113: 10858-10867. DOI: 10.1021/Jp900950K  0.329
2009 Muya JT, Nguyen MT, Ceulemans A. Quantum chemistry study of symmetric methyne substitution patterns in the boron buckyball Chemical Physics Letters. 483: 101-106. DOI: 10.1016/J.Cplett.2009.10.014  0.334
2009 Höltzl T, Ngan VT, Nguyen MT, Veszprémi T. Resonance structures of N-heterocyclic carbenes Chemical Physics Letters. 481: 54-57. DOI: 10.1016/J.Cplett.2009.09.060  0.352
2009 Lin L, Kita Y, Udagawa T, Sakai S, Nguyen MT. Electronic structure of the mixed aluminum and sodium cluster Al 2Na Chemical Physics Letters. 476: 236-239. DOI: 10.1016/J.Cplett.2009.06.008  0.352
2009 Swinnen S, Nguyen VS, Sakai S, Nguyen MT. Calculations suggest facile hydrogen release from water using boranes and alanes as catalysts Chemical Physics Letters. 472: 175-180. DOI: 10.1016/J.Cplett.2009.02.078  0.318
2009 Höltzl T, Veldeman N, Veszprémi T, Lievens P, Nguyen MT. Cu6Sc+ and Cu5Sc: Stable, high symmetry and aromatic scandium-doped coinage metal clusters Chemical Physics Letters. 469: 304-307. DOI: 10.1016/J.Cplett.2009.01.001  0.346
2009 Nguyen MT. General and Theoretical Aspects of Anilines Patai's Chemistry of Functional Groups. 75-165. DOI: 10.1002/9780470682531.Pat0384  0.392
2009 Nguyen MT, Kryachko ES, Vanquickenborne LG. General and Theoretical Aspects of Phenols Patai's Chemistry of Functional Groups. 1-198. DOI: 10.1002/9780470682531.Pat0277  0.355
2008 Flammang R, De Winter J, Gerbaux P, Nguyen VS, Nguyen MT. Internal energy effects on the ion/molecule reactions of ionized methyl isocyanide. European Journal of Mass Spectrometry (Chichester, England). 14: 299-309. PMID 19023147 DOI: 10.1255/Ejms.936  0.382
2008 Gopakumar G, Ngan VT, Lievens P, Nguyen MT. Electronic structure of germanium monohydrides Ge(n)H, n = 1-3. The Journal of Physical Chemistry. A. 112: 12187-95. PMID 18986124 DOI: 10.1021/Jp805173N  0.395
2008 Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation. The Journal of Physical Chemistry. A. 112: 10386-98. PMID 18816037 DOI: 10.1021/Jp804715J  0.408
2008 Matus MH, Nguyen MT, Dixon DA, Peterson KA, Francisco JS. ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers. The Journal of Physical Chemistry. A. 112: 9623-7. PMID 18778040 DOI: 10.1021/Jp806220R  0.319
2008 Nguyen VS, Matus MH, Nguyen MT, Dixon DA. Reactions of diborane with ammonia and ammonia borane: catalytic effects for multiple pathways for hydrogen release. The Journal of Physical Chemistry. A. 112: 9946-54. PMID 18767778 DOI: 10.1021/Jp804714R  0.396
2008 Trung NT, Hue TT, Nguyen MT, Zeegers-Huyskens T. Theoretical study of the interaction between HNZ (Z = O, S) and H2XNH2 (X = B, Al). Conventional and dihydrogen bonds Physical Chemistry Chemical Physics. 10: 5105-5113. PMID 18701959 DOI: 10.1039/B806346J  0.366
2008 Gerbaux P, Dechamps N, Flammang R, Nam PC, Nguyen MT, Djazi F, Berruyer F, Bouchoux G. Gas-phase nitrosation of ethylene and related events in the C2H4NO+ landscape. The Journal of Physical Chemistry. A. 112: 5418-28. PMID 18491852 DOI: 10.1021/Jp8011238  0.371
2008 Matus MH, Nguyen MT, Dixon DA, Christe KO. Thermochemical parameters of CHFO and CF2O. The Journal of Physical Chemistry. A. 112: 4973-81. PMID 18476680 DOI: 10.1021/Jp800103Y  0.329
2008 Tishchenko O, Truhlar DG, Ceulemans A, Nguyen MT. A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals. Journal of the American Chemical Society. 130: 7000-10. PMID 18465862 DOI: 10.1021/Ja7102907  0.386
2008 Höltzl T, Janssens E, Veldeman N, Veszprémi T, Lievens P, Nguyen MT. The Cu7Sc cluster is a stable σ-aromatic seven-membered ring Chemphyschem. 9: 833-838. PMID 18386263 DOI: 10.1002/Cphc.200700752  0.351
2008 Nguyen MT, Matus MH, Vu TN, Haiges R, Christe KO, Dixon DA. Energetics and mechanism of the decomposition of trifluoromethanol. The Journal of Physical Chemistry. A. 112: 1298-312. PMID 18205340 DOI: 10.1021/Jp709796N  0.4
2008 Trupia L, Dechamps N, Flammang R, Bouchoux G, Nguyen MT, Gerbaux P. Isomeric recognition by ion/molecule reactions: the ionized phenol-cyclohexadienone case. Journal of the American Society For Mass Spectrometry. 19: 126-37. PMID 18063384 DOI: 10.1016/J.Jasms.2007.10.023  0.373
2008 Nguyen MT, Matus MH, Lester WA, Dixon DA. Heats of formation of triplet ethylene, ethylidene, and acetylene. The Journal of Physical Chemistry. A. 112: 2082-7. PMID 18047300 DOI: 10.1021/Jp074769A  0.36
2008 Nguyen VS, Matus MH, Ngan VT, Nguyen MT, Dixon DA. Theoretical Study of the Hydrogen Release from Ammonia Alane and the Catalytic Effect of Alane The Journal of Physical Chemistry C. 112: 5662-5671. DOI: 10.1021/Jp7103374  0.385
2008 Hecke KV, Ngan VT, Nockemann P, Thijs B, Nguyen MT, Binnemans K, Meervelt LV. Crystal structure and ab initio calculations of a cyano-carbamimidic acid ethyl ester Journal of Molecular Structure. 885: 97-103. DOI: 10.1016/J.Molstruc.2007.10.027  0.353
2008 Flammang R, Dechamps N, Gerbaux P, Nam P, Nguyen MT. Unimolecular chemistry of metastable dimethyl isophthalate radical cations International Journal of Mass Spectrometry. 275: 110-116. DOI: 10.1016/J.Ijms.2008.05.031  0.349
2008 Dechamps N, Flammang R, Boulvin M, Lamote L, Gerbaux P, Nam PC, Nguyen MT. Ion/molecule reactions involving ionized toluene or ionized methyl benzoate and neutral methyl isocyanide International Journal of Mass Spectrometry. 270: 101-110. DOI: 10.1016/J.Ijms.2007.11.010  0.327
2008 Ceulemans A, Muya JT, Gopakumar G, Nguyen MT. Chemical bonding in the boron buckyball Chemical Physics Letters. 461: 226-228. DOI: 10.1016/J.Cplett.2008.07.020  0.319
2008 Flammang R, Dechamps N, Gerbaux P, Nam PC, Nguyen MT. The cyclohexadienylidenemethanone radical cation is a more stable distonic isomer of ionized benzaldehyde Chemical Physics Letters. 456: 141-145. DOI: 10.1016/J.Cplett.2008.03.036  0.394
2008 Gopakumar G, Nguyen MT, Ceulemans A. The boron buckyball has an unexpected Th symmetry Chemical Physics Letters. 450: 175-177. DOI: 10.1016/J.Cplett.2007.11.030  0.337
2007 Dechamps N, Flammang R, Boulvin M, Lamote L, Gerbaux P, Ngan VT, Nguyen MT. Ion-molecule reactions involving methyl isocyanide and methyl cyanide. European Journal of Mass Spectrometry (Chichester, England). 13: 385-95. PMID 18417759 DOI: 10.1255/Ejms.896  0.322
2007 Flammang R, Srinivas R, Nguyen MT, Gerbaux P. Letter: OCCO*+, NNCO*+ and NNNN*+ radical cations. European Journal of Mass Spectrometry (Chichester, England). 13: 173-5. PMID 17881784 DOI: 10.1255/Ejms.844  0.308
2007 Nguyen VS, Matus MH, Grant DJ, Nguyen MT, Dixon DA. Computational study of the release of H2 from ammonia borane dimer (BH3NH3)2 and its ion pair isomers. The Journal of Physical Chemistry. A. 111: 8844-56. PMID 17705356 DOI: 10.1021/Jp0732007  0.323
2007 Nguyen MT, Matus MH, Dixon DA. Heats of formation of boron hydride anions and dianions and their ammonium salts [BnHmy-][NH4+]y with y=1-2. Inorganic Chemistry. 46: 7561-70. PMID 17691770 DOI: 10.1021/Ic700941C  0.401
2007 Nguyen TL, Carl SA, Nguyen MT, Peeters J. Quantum chemical and statistical rate investigation of the CF2(a3B1)+NO(X2Pi) reaction: a fast chemical quenching process. The Journal of Physical Chemistry. A. 111: 6628-36. PMID 17388302 DOI: 10.1021/Jp068284I  0.368
2007 Chandra AK, Nguyen MT. Use of DFT-based reactivity descriptors for rationalizing radical addition reactions: applicability and difficulties. Faraday Discussions. 135: 191-201; discussion . PMID 17328429 DOI: 10.1039/B605667A  0.307
2007 Matus MH, Nguyen MT, Dixon DA. Heats of formation of diphosphene, phosphinophosphinidene, diphosphine, and their methyl derivatives, and mechanism of the borane-assisted hydrogen release. The Journal of Physical Chemistry. A. 111: 1726-36. PMID 17298044 DOI: 10.1021/Jp067892V  0.36
2007 Nguyen MT, Nguyen VS, Matus MH, Gopakumar G, Dixon DA. Molecular mechanism for H2 release from BH3NH3, including the catalytic role of the Lewis acid BH3. The Journal of Physical Chemistry. A. 111: 679-90. PMID 17249759 DOI: 10.1021/Jp066175Y  0.421
2007 Matus MH, Nguyen MT, Dixon DA. Theoretical prediction of the heats of formation of C2H5O* radicals derived from ethanol and of the kinetics of beta-C-C scission in the ethoxy radical. The Journal of Physical Chemistry. A. 111: 113-26. PMID 17201394 DOI: 10.1021/Jp064086F  0.358
2007 Veldeman N, Höltzl T, Neukermans S, Veszprémi T, Nguyen MT, Lievens P. Experimental observation and computational identification of Sc@Cu16+, a stable dopant-encapsulated copper cage Physical Review A. 76: 11201. DOI: 10.1103/Physreva.76.011201  0.36
2007 Nguyen VS, Matus MH, Nguyen MT, Dixon DA. Ammonia Triborane:  Theoretical Study of the Mechanism of Hydrogen Release The Journal of Physical Chemistry C. 111: 9603-9613. DOI: 10.1021/Jp0714062  0.392
2007 Nam PC, Nguyen M, Zeegers-Huyskens T. Effects of fluorine-substitution on the molecular properties of dimethyl ethers: A theoretical investigation Journal of Molecular Structure-Theochem. 821: 71-81. DOI: 10.1016/J.Theochem.2007.06.023  0.416
2007 Höltzl T, Nguyen MT, Veszprémi T. Mono-, di-, tri- and tetraphosphatriafulvenes: Electronic structure and aromaticity Journal of Molecular Structure-Theochem. 811: 27-35. DOI: 10.1016/J.Theochem.2007.02.045  0.333
2007 Gopakumar G, Nguyen VS, Nguyen MT. Molecular mechanism of hydrogen release reactions: Topological analysis using the electron localization function Journal of Molecular Structure: Theochem. 811: 77-89. DOI: 10.1016/J.Theochem.2007.01.028  0.394
2007 Flammang R, Dechamps N, Boulvin M, Gerbaux P, Nam P, Nguyen MT. On the loss of a methyl radical from metastable dimethyl terephthalate molecular ions International Journal of Mass Spectrometry. 261: 134-139. DOI: 10.1016/J.Ijms.2006.08.007  0.316
2007 Nguyen MT, Nguyen TL, Ngan VT, Nguyen HMT. Heats of formation of the Criegee formaldehyde oxide and dioxirane Chemical Physics Letters. 448: 183-188. DOI: 10.1016/J.Cplett.2007.10.033  0.341
2007 Ngan VT, Gopakumar G, Hue TT, Nguyen MT. The triplet state of indigo: Electronic structure calculations Chemical Physics Letters. 449: 11-17. DOI: 10.1016/J.Cplett.2007.10.015  0.377
2006 Nam PC, Nguyen MT, Chandra AK. Theoretical study of the substituent effects on the S-H bond dissociation energy and ionization energy of 3-pyridinethiol: Prediction of novel antioxidant. The Journal of Physical Chemistry. A. 110: 10904-11. PMID 16970388 DOI: 10.1021/Jp0630020  0.381
2006 Höltzl T, Szieberth D, Nguyen MT, Veszprémi T. Formation of phosphaethyne dimers: A mechanistic study Chemistry: a European Journal. 12: 8044-8055. PMID 16871504 DOI: 10.1002/Chem.200600228  0.364
2006 Matus MH, Nguyen MT, Dixon DA. Heats of formation and singlet-triplet separations of hydroxymethylene and 1-hydroxyethylidene. The Journal of Physical Chemistry. A. 110: 8864-71. PMID 16836450 DOI: 10.1021/Jp0568069  0.402
2006 Gopakumar G, Lievens P, Nguyen MT. Interaction of diatomic germanium with lithium atoms: electronic structure and stability. The Journal of Chemical Physics. 124: 214312. PMID 16774412 DOI: 10.1063/1.2202096  0.38
2006 Janssens E, Hou XJ, Nguyen MT, Lievens P. The geometric, electronic, and magnetic properties of Ag5X+ (X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) clusters. The Journal of Chemical Physics. 124: 184319. PMID 16709118 DOI: 10.1063/1.2191495  0.364
2006 Dechamps N, Flammang R, Gerbaux P, Nam PC, Nguyen MT. Decarboxylation of metastable methyl benzoate molecular ions. Journal of the American Society For Mass Spectrometry. 17: 807-14. PMID 16603373 DOI: 10.1016/J.Jasms.2006.02.015  0.359
2006 Pham-Cam N, Nguyen MT, Chandra AK. Methyl and phenyl substitution effects on the proton affinities of hydrides of first and second row elements and substituent effects on the proton affinities of ring carbons in benzene: a DFT study. The Journal of Physical Chemistry. A. 110: 4509-15. PMID 16571057 DOI: 10.1021/Jp055219K  0.356
2006 Pham-Tran N, Huy NT, Nam P, Ricard L, Nguyen MT. 1-Boryl-3,4-dimethylphosphole trimer: Synthesis, crystal structure and quantum chemical calculations Journal of Organometallic Chemistry. 691: 4058-4064. DOI: 10.1016/J.Jorganchem.2006.06.011  0.383
2006 Dechamps N, Flammang R, Gerbaux P, Nam P, Nguyen MT. Characterization of a distonic isomer C6H5C+(OH)OCH2 of methyl benzoate radical cation by associative ion–molecule reactions International Journal of Mass Spectrometry. 249: 484-492. DOI: 10.1016/J.Ijms.2005.10.014  0.353
2006 Dechamps N, Flammang R, Gerbaux P, Nam P, Nguyen MT. Internal energy effects on charge stripping spectra of [C7H8]+ and [C5H6]+ radical cations Chemical Physics Letters. 419: 139-143. DOI: 10.1016/J.Cplett.2005.11.063  0.339
2006 Hou X, Janssens E, Lievens P, Nguyen MT. Theoretical study of the geometric and electronic structure of neutral and anionic doped silver clusters, Ag5X0,− with X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni Chemical Physics. 330: 365-379. DOI: 10.1016/J.Chemphys.2006.09.007  0.376
2006 Pham-Tran N, Hou XJ, Nguyen MT. On the nature of the CP group adjacent to a valence‐deficient atom: phosphaethynyl substituent vs. phosphorus center Journal of Physical Organic Chemistry. 19: 167-172. DOI: 10.1002/Poc.1021  0.315
2005 Chen X, Syrstad EA, Nguyen MT, Gerbaux P, Turecek F. Adenine radicals in the gas phase: an experimental and computational study of hydrogen atom adducts to adenine. The Journal of Physical Chemistry. A. 109: 8121-32. PMID 16834198 DOI: 10.1021/Jp0529725  0.389
2005 Zhang RB, Somers KR, Kryachko ES, Nguyen MT, Zeegers-Huyskens T, Ceulemans A. Hydrogen bonding to pi-systems of indole and 1-methylindole: is there any OH...phenyl bond? The Journal of Physical Chemistry. A. 109: 8028-34. PMID 16834185 DOI: 10.1021/Jp0525437  0.321
2005 Nguyen TL, Vereecken L, Hou XJ, Nguyen MT, Peeters J. Potential energy surfaces, product distributions and thermal rate coefficients of the reaction of O(3P) with C2H4(X1Ag): a comprehensive theoretical study. The Journal of Physical Chemistry. A. 109: 7489-99. PMID 16834118 DOI: 10.1021/Jp052970K  0.334
2005 Tishchenko O, Vinckier C, Ceulemans A, Nguyen MT. Theoretical study on the group 2 atoms + N2O reactions. The Journal of Physical Chemistry. A. 109: 6099-103. PMID 16833947 DOI: 10.1021/Jp050466+  0.324
2005 Pham-Tran N, Bouchoux G, Delaere D, Nguyen MT. Theoretical and Experimental Reevaluation of the Basicity of λ3-Phosphinine Journal of Physical Chemistry A. 109: 2957-2963. PMID 16833615 DOI: 10.1021/Jp045339C  0.32
2005 Nam PC, Nguyen MT, Chandra AK. The C-H and alpha(C-X) bond dissociation enthalpies of toluene, C6H5-CH2X (X = F, Cl), and their substituted derivatives: a DFT study. The Journal of Physical Chemistry. A. 109: 10342-7. PMID 16833329 DOI: 10.1021/Jp0534030  0.339
2005 Nguyen VS, Vinckier C, Hue TT, Nguyen MT. Decomposition mechanism of the anions generated by atmospheric pressure chemical ionization of nitroanilines. Journal of Physical Chemistry A. 109: 10954-10960. PMID 16331939 DOI: 10.1021/Jp0534986  0.397
2005 Hecke KV, Nam PC, Nguyen MT, Meervelt LV. Netropsin interactions in the minor groove of d(GGCCAATTGG) studied by a combination of resolution enhancement and ab initio calculations. Febs Journal. 272: 3531-3541. PMID 16008554 DOI: 10.1111/J.1742-4658.2005.04773.X  0.335
2005 Nguyen HM, Dutta A, Morokuma K, Nguyen MT. Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: doublet versus quartet ground state. The Journal of Chemical Physics. 122: 154308. PMID 15945636 DOI: 10.1063/1.1855882  0.367
2005 Janssens E, Neukermans S, Nguyen HM, Nguyen MT, Lievens P. Quenching of the magnetic moment of a transition metal dopant in silver clusters. Physical Review Letters. 94: 113401. PMID 15903854 DOI: 10.1103/Physrevlett.94.113401  0.335
2005 Carl SA, Nguyen HM, Elsamra RM, Nguyen MT, Peeters J. Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor. The Journal of Chemical Physics. 122: 114307. PMID 15836215 DOI: 10.1063/1.1861887  0.378
2005 Zhang R, Ceulemans A, Nguyen MT. A theoretical study of uracil and its tautomers in their lowest-lying triplet state Molecular Physics. 103: 983-994. DOI: 10.1080/00268970412331333537  0.412
2005 Nguyen HMT, Chandra AK, Carl SA, Nguyen MT. Quantum chemical study of hydrogen abstraction reactions of the ethynyl radical with hydrogen compounds (C2H+HX) Journal of Molecular Structure: Theochem. 732: 219-224. DOI: 10.1016/J.Theochem.2005.07.023  0.369
2005 Hien MT, Nguyen TL, Carl SA, Nguyen MT. Theoretical study of the reaction of ketenyl and nitrogen dioxide radicals (HCCO + NO2) Chemical Physics Letters. 416: 199-205. DOI: 10.1016/J.Cplett.2005.09.068  0.334
2005 Nguyen HMT, Hue TT, Nguyen MT. Effect of protonation on the electronic structure of 1,3,5-trimethylenebenzene triradical Chemical Physics Letters. 411: 450-456. DOI: 10.1016/J.Cplett.2005.06.063  0.315
2005 Zhang R, Nguyen MT, Ceulemans A. A concerted mechanism of proton transfer in green fluorescent protein. A theoretical study Chemical Physics Letters. 404: 250-256. DOI: 10.1016/J.Cplett.2005.01.094  0.341
2005 Nguyen HMT, Hue TT, Peeters J, Nguyen MT. Quantum chemical study of the electronic structure of the 1-methylene-3,5-didehydrobenzene triradical (C7H5) Chemical Physics Letters. 404: 150-155. DOI: 10.1016/J.Cplett.2005.01.036  0.368
2005 Hou XJ, Nguyen TL, Carl SA, Peeters J, Nguyen MT. Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene Chemical Physics Letters. 402: 460-467. DOI: 10.1016/J.Cplett.2004.12.087  0.417
2005 Nguyen HMT, Höltzl T, Gopakumar G, Veszprémi T, Peeters J, Nguyen MT. Energetics and chemical bonding of the 1,3,5-tridehydrobenzene triradical and its protonated form Chemical Physics. 316: 125-140. DOI: 10.1016/J.Chemphys.2005.05.006  0.399
2005 Zhang Rb, Zeegers-Huyskens T, Ceulemans A, Nguyen MT. Interaction of triplet uracil and thymine with water Chemical Physics. 316: 35-44. DOI: 10.1016/J.Chemphys.2005.04.028  0.394
2005 Hou X, Nguyen MT. Theoretical study of hyperfine coupling constants of uracil, cytosine and their halogenated derivatives in triplet state Chemical Physics. 310: 1-9. DOI: 10.1016/J.Chemphys.2004.09.034  0.36
2005 Höltzl T, Veszprémi T, Nguyen MT. Chemical bonding in zwitterionic diamino‐meta‐quinonoids and their isomers Journal of Physical Organic Chemistry. 18: 1123-1131. DOI: 10.1002/Poc.978  0.417
2004 Abouaf R, Pommier J, Dunet H, Quan P, Nam PC, Nguyen MT. The triplet state of cytosine and its derivatives: Electron impact and quantum chemical study Journal of Chemical Physics. 121: 11668-11674. PMID 15634133 DOI: 10.1063/1.1812533  0.399
2004 Compernolle S, Kiran B, Chibotaru LF, Nguyen MT, Ceulemans A. Ab initio study of small graphitic cones with triangle, square, and pentagon apex. The Journal of Chemical Physics. 121: 2326-36. PMID 15260787 DOI: 10.1063/1.1757440  0.322
2004 Gerbaux P, Wantier P, Cam PN, Nguyen MT, Bouchoux G, Flammang R. A Specific Gas-Phase Substitution Reaction between Enol Radical Cations and t-Butyl Nitrite: European Journal of Mass Spectrometry. 10: 889-898. DOI: 10.1255/Ejms.686  0.377
2004 Nguyen HMT, Carl SA, Peeters J, Nguyen MT. Theoretical study of the reaction of the ethynyl radical with ammonia (C2H + NH3): Hydrogen abstraction versus condensation Physical Chemistry Chemical Physics. 6: 4111-4117. DOI: 10.1039/B404337E  0.38
2004 Nguyen MT, Zhang R, Nam PC, Ceulemans A. Singlet-triplet energy gaps of gas-phase RNA and DNA bases. A quantum chemical study Journal of Physical Chemistry A. 108: 6554-6561. DOI: 10.1021/Jp0491156  0.415
2004 Sakai S, Nguyen MT. Theoretical determination of the electronic mechanisms of 1,3-dipolar cycloaddition reactions of fulminic acid and diazomethane Journal of Physical Chemistry A. 108: 9169-9179. DOI: 10.1021/Jp048275E  0.345
2004 Nguyen HMT, Gopakumar G, Peeters J, Nguyen MT. The 5-dehydro-m-xylylene triradical and its nitrogen and phosphorus derivatives: Open-shell doublet versus quartet ground state Journal of Physical Chemistry A. 108: 8411-8418. DOI: 10.1021/Jp047768G  0.375
2004 Nam PC, Nguyen MT, Chandra AK. Effect of substituenta on the P-H bond dissociation enthalpies of phenylphosphines and proton affinities of phenylphosphine anions: A DFT study Journal of Physical Chemistry A. 108: 11362-11368. DOI: 10.1021/Jp0467752  0.349
2004 Chen X, Syrstad EA, Nguyen MT, Gerbaux P, Tureček F. Distonic isomers and tautomers of the adenine cation radical in the gas phase and aqueous solution Journal of Physical Chemistry A. 108: 9283-9293. DOI: 10.1021/Jp046575Q  0.435
2004 Nguyen HMT, Nguyen MT, Peeters J, Zeegers-Huyskens T. Theoretical study of the interaction between methyl fluoride, methyl chloride, and methyl bromide with hydrogen peroxide Journal of Physical Chemistry A. 108: 11101-11108. DOI: 10.1021/Jp0404044  0.369
2004 Nguyen HMT, Peeters J, Nguyen MT, Chandra AK. Use of DFT-Based Reactivity Descriptors for Rationalizing Radical Reactions: A Critical Analysis Journal of Physical Chemistry A. 108: 484-489. DOI: 10.1021/Jp036079M  0.36
2004 Tishchenko O, Vinckier C, Nguyen MT. Oxidation of Alkali-Metal Atoms with Nitrous Oxide: Molecular Mechanisms from First Principles Calculations Journal of Physical Chemistry A. 108: 1268-1274. DOI: 10.1021/Jp0307295  0.389
2004 Dechamps N, Gerbaux P, Flammang R, Bouchoux G, Nam P, Nguyen M. Gas phase nitrosation of substituted benzenes International Journal of Mass Spectrometry. 232: 31-40. DOI: 10.1016/J.Ijms.2003.11.004  0.308
2004 Nguyen HMT, Zhang S, Peeters J, Truong TN, Nguyen MT. Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals Chemical Physics Letters. 388: 94-99. DOI: 10.1016/J.Cplett.2004.03.005  0.394
2004 Delaere D, Pham-Tran N, Nguyen MT. Remarkable influence of fluorine substitution on electronic and thermochemical properties of phospholes Chemical Physics Letters. 383: 138-142. DOI: 10.1016/J.Cplett.2003.11.016  0.364
2004 Eriksson LA, Kryachko ES, Nguyen MT. Theoretical study of hydrogenation of thiouracils and their base pairs with adenine International Journal of Quantum Chemistry. 99: 841-853. DOI: 10.1002/Qua.10856  0.323
2003 Salpin J, Mormann M, Tortajada J, Nguyen M, Kuck D. The gas-phase basicity and proton affinity of 1,3,5-cycloheptatriene—energetics, structure and interconversion of dihydrotropylium ions European Journal of Mass Spectrometry. 9: 361-376. PMID 12939488 DOI: 10.1255/Ejms.556  0.337
2003 Nam PC, Gerbaux P, Nguyen MT. A quantum chemical study of the protonation of phenylphosphine and its halogenated derivatives. European Journal of Mass Spectrometry (Chichester, England). 9: 257-66. PMID 12939478 DOI: 10.1255/Ejms.557  0.392
2003 Bruyneel C, Pham‐Tran N, Nguyen MT, Zeegers‐Huyskens T. Theoretical and Experimental Study of the Conformation and Vibrational Frequencies of N‐Acetyl‐L‐alanine and N‐Acetyl‐L‐alaninate Spectroscopy Letters. 36: 537-550. DOI: 10.1081/Sl-120026639  0.342
2003 Le HT, Nam PC, Dao VL, Veszprémi T, Nguyen MT. Molecular and electronic structure of zwitterionic diamino-meta-quinonoid molecules Molecular Physics. 101: 2347-2355. DOI: 10.1080/0026897031000108032  0.376
2003 Carl SA, Nguyen HMT, Nguyen MT, Peeters J. An experimental and theoretical study of the reaction of ethynyl radicals with nitrogen dioxide (HC≡C+NO2) Journal of Chemical Physics. 118: 10996-11008. DOI: 10.1063/1.1573192  0.319
2003 Denis PA, Ventura ON, Le HT, Nguyen MT. Density functional study of the decomposition pathways of nitroethane and 2-nitropropane Physical Chemistry Chemical Physics. 5: 1730-1738. DOI: 10.1039/B300275F  0.381
2003 Chandra AK, Nam PC, Nguyen MT. The S-H Bond Dissociation Enthalpies and Acidities of Para and Meta Substituted Thiophenols: A Quantum Chemical Study Journal of Physical Chemistry A. 107: 9182-9188. DOI: 10.1021/Jp035622W  0.338
2003 Delaere D, Pham-Tran N, Nguyen MT. Ab Initio Study of Spectral and Thermochemical Properties of 1H-Phospholes Journal of Physical Chemistry A. 107: 7514-7523. DOI: 10.1021/Jp035405V  0.335
2003 Nguyen MT, Nguyen TL, Mebel AM, Flammang R. Azido-nitrene is probably the N4 molecule observed in mass spectrometric experiments Journal of Physical Chemistry A. 107: 5452-5460. DOI: 10.1021/Jp034017Q  0.354
2003 Nguyen MT, Le HT, Hajgató B, Veszprémi T, Lin MC. Nitromethane-methyl nitrite rearrangement: A persistent discrepancy between theory and experiment Journal of Physical Chemistry A. 107: 4286-4291. DOI: 10.1021/Jp027532H  0.388
2003 Delaere D, Nguyen MT, Vanquickenborne LG. Structure−Property Relationships in Phosphole-Containing π-Conjugated Systems: A Quantum Chemical Study Journal of Physical Chemistry A. 107: 838-846. DOI: 10.1021/Jp026227T  0.384
2003 Kim GS, Nguyen TL, Mebel AM, Lin SH, Nguyen MT. Ab initio/RRKM study of the potential energy surface of triplet ethylene and product branching ratios of the C(3P) + CH4 reaction Journal of Physical Chemistry A. 107: 1788-1796. DOI: 10.1021/Jp0261410  0.385
2003 Nam P, Flammang R, Le HT, Gerbaux P, Nguyen MT. Protonation and methylation of thiophenol, thioanisole and their halogenated derivatives: mass spectrometric and computational study International Journal of Mass Spectrometry. 228: 151-165. DOI: 10.1016/S1387-3806(03)00204-5  0.371
2003 Kaneti J, Bakalova SM, Nguyen MT. The Ring Closure of Ethylene Phosphites is a New P(III)-Insertion Reaction. A Computational Study Journal of Molecular Structure-Theochem. 633: 35-48. DOI: 10.1016/S0166-1280(03)00279-3  0.388
2003 Nguyen MT. Polynitrogen compounds 1. Structure and stability of N4 and N5 systems Coordination Chemistry Reviews. 244: 93-113. DOI: 10.1016/S0010-8545(03)00101-2  0.331
2003 Delaere D, Nguyen MT. A density functional study of the ground state electronic structure of phosphorus–porphyrins Chemical Physics Letters. 376: 329-337. DOI: 10.1016/S0009-2614(03)01012-1  0.369
2003 Delaere D, Nam P, Nguyen MT. Electronic structure of zwitterionic diamino-meta-quinonoid molecules: identity of UV absorption bands Chemical Physics Letters. 382: 349-354. DOI: 10.1016/J.Cplett.2003.10.095  0.338
2003 Nguyen LT, Proft FD, Dao VL, Nguyen MT, Geerlings P. A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides Journal of Physical Organic Chemistry. 16: 615-625. DOI: 10.1002/Poc.653  0.333
2002 Tishchenko O, Kryachko ES, Nguyen MT. Theoretical vibrational analysis of monohalogenated phenols. Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 58: 1951-1969. PMID 12164495 DOI: 10.1016/S1386-1425(01)00647-3  0.315
2002 Nguyen MT, Chandra AK. Use of Local Softness for the Interpretation of Reaction Mechanisms International Journal of Molecular Sciences. 3: 310-323. DOI: 10.3390/I3040310  0.336
2002 Silvi B, Kryachko ES, Tishchenko O, Fuster F, Nguyen MT. Key properties of monohalogen substituted phenols: Interpretation in terms of the electron localization function Molecular Physics. 100: 1659-1675. DOI: 10.1080/00268970210123315  0.355
2002 Hajgató B, Flammang R, Veszprémi T, Nguyen MT. Experimental and theoretical study of dicyanocarbene C(CN)2 Molecular Physics. 100: 1693-1702. DOI: 10.1080/00268970110101356  0.35
2002 Peeters J, Ceursters B, Nguyen HMT, Nguyen MT. The reaction of C2H with H2: Absolute rate coefficient measurements and ab initio study Journal of Chemical Physics. 116: 3700-3709. DOI: 10.1063/1.1436481  0.385
2002 Tran-Huy NH, Le HT, Mathey F, Nguyen MT. 4,4-p-Biphenyl bis-phosphinidene: generation of a bis-W(CO)5 complex and ab initio calculation of its electronic structure Journal of the Chemical Society-Perkin Transactions 1. 2140-2145. DOI: 10.1039/B205813H  0.377
2002 Delaere D, Nguyen MT, Vanquickenborne LG. Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers Physical Chemistry Chemical Physics. 4: 1522-1530. DOI: 10.1039/B109008A  0.362
2002 Kryachko ES, Nguyen MT. Hydrogen Bonding between Phenol and Acetonitrile Journal of Physical Chemistry A. 106: 4267-4271. DOI: 10.1021/Jp020423I  0.348
2002 Flammang R, Barbieux-Flammang M, Gualano E, Gerbaux P, Le HT, Tureček F, Nguyen MT. Distonic isomers of ionized benzaldehyde International Journal of Mass Spectrometry. 217: 65-73. DOI: 10.1016/S1387-3806(02)00532-8  0.397
2002 Le HT, Flammang R, Barbieux-Flammang M, Gerbaux P, Nguyen MT. Ionized aniline and its distonic radical cation isomers International Journal of Mass Spectrometry. 217: 45-54. DOI: 10.1016/S1387-3806(02)00530-4  0.356
2002 Kiran B, Nguyen MT. Density functional studies on N-fused porphyrin. Electronic, magnetic and metal binding properties Journal of Organometallic Chemistry. 643: 265-271. DOI: 10.1016/S0022-328X(01)01399-7  0.371
2002 Delaere D, Nguyen MT, Vanquickenborne LG. Structure–property relationships in phosphole oligomers: a theoretical insight Journal of Organometallic Chemistry. 643: 194-201. DOI: 10.1016/S0022-328X(01)01274-8  0.373
2002 Tishchenko O, Kryachko ES, Nguyen MT. Low energy barriers of H-atom abstraction from phenols Journal of Molecular Structure. 615: 247-250. DOI: 10.1016/S0022-2860(02)00225-9  0.388
2002 Tishchenko O, Kryachko ES, Vinckier C, Nguyen MT. Theoretical study of the molecular mechanism of the Li(2S1/2)+N2O(X1Σ+) reaction Chemical Physics Letters. 363: 550-558. DOI: 10.1016/S0009-2614(02)01248-4  0.394
2002 Flammang R, Elguero J, Le HT, Gerbaux P, Nguyen MT. Collisionally induced loss of NO2 radical from protonated nitroimidazoles and nitropyrazoles Chemical Physics Letters. 356: 259-266. DOI: 10.1016/S0009-2614(02)00328-7  0.363
2002 Kryachko ES, Tishchenko O, Nguyen MT. Mechanism of the oxidation reaction of Cu with N2O via nonadiabatic electron transfer International Journal of Quantum Chemistry. 89: 329-340. DOI: 10.1002/Qua.10296  0.329
2001 Burrows AD, Dransfeld A, Green M, Jeffery JC, Jones C, Lynam JM, Nguyen MT. Mononuclear η (4e)-Bonded Phosphaalkyne Complexes; Selective Formation of a 1,2-Diphosphacyclobutadiene Tantalum Complex. Angewandte Chemie (International Ed. in English). 40: 3221-3224. PMID 29712066 DOI: 10.1002/1521-3773(20010903)40:17<3221::Aid-Anie3221>3.0.Co;2-V  0.309
2001 Bouchoux G, Caunan F, Leblanc D, Nguyen MT, Salpin J. Protonation thermochemistry of ethyl halides. Chemphyschem. 2: 604-610. PMID 23686878 DOI: 10.1002/1439-7641(20011015)2:10<604::Aid-Cphc604>3.0.Co;2-V  0.354
2001 Nguyen LT, Proft FD, Chandra AK, Uchimaru T, Nguyen MT, Geerlings P. Nitrous oxide as a 1,3-dipole: a theoretical study of its cycloaddition mechanism. The Journal of Organic Chemistry. 66: 6096-103. PMID 11529736 DOI: 10.1021/Jo015685F  0.365
2001 Mátrai J, Dransfeld A, Veszprémi T, Nguyen MT. Mechanism of the ring-chain rearrangement in phosphiranes: hydrogen versus halogen migration. The Journal of Organic Chemistry. 66: 5671-8. PMID 11511238 DOI: 10.1021/Jo000493Q  0.396
2001 Gerbaux P, Sciamanna V, Flammang R, Nguyen MT. High-energy collisional activation of the molecular ions of thiophene-2-one with different target gases. Journal of Mass Spectrometry : Jms. 36: 97-101. PMID 11180650 DOI: 10.1002/Jms.108  0.405
2001 Kryachko ES, Vinckier C, Nguyen MT. Another look at the electron attachment to nitrous oxide Journal of Chemical Physics. 114: 7911-7917. DOI: 10.1063/1.1364679  0.42
2001 Hajgató B, Pham-Tran N, Veszprémi T, Nguyen MT. PCCP and its isomers: a theoretical study Physical Chemistry Chemical Physics. 3: 5158-5164. DOI: 10.1039/B106927F  0.374
2001 Ceursters B, Nguyen HMT, Nguyen MT, Peeters J, Vereecken L. The reaction of C2H radicals with C2H6: Absolute rate coefficient measurements for T=295–800 K, and quantum chemical study of the molecular mechanism Physical Chemistry Chemical Physics. 3: 3070-3074. DOI: 10.1039/B103415B  0.309
2001 Nguyen LT, Proft FD, Nguyen MT, Geerlings P. Theoretical study of cyclopropenones and cyclopropenethiones: decomposition via intermediates Journal of the Chemical Society-Perkin Transactions 1. 898-905. DOI: 10.1039/B100709M  0.384
2001 Pham-Tran N, Hajgató B, Veszprémi T, Nguyen MT. Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties Physical Chemistry Chemical Physics. 3: 1588-1597. DOI: 10.1039/B100463H  0.411
2001 Pham-Tran N, Nguyen HMT, Veszprémi T, Nguyen MT. Theoretical study of the ring opening of phosphirane and silirane: contrasting mechanisms of hydrogen migration Journal of the Chemical Society-Perkin Transactions 1. 766-773. DOI: 10.1039/B009918J  0.415
2001 Hajgató B, Veszprémi T, Nguyen MT. Theoretical study of the electronic structure of XCCP molecules (X = H, F, Cl, Br, I): carbene vs. phosphinidene Physical Chemistry Chemical Physics. 3: 895-900. DOI: 10.1039/B008395J  0.384
2001 Hegarty AF, Eustace SJ, Tynan NM, Pham-Tran N, Nguyen MT. Kinetic stability of novel nitrile ylides Journal of the Chemical Society-Perkin Transactions 1. 1239-1246. DOI: 10.1039/B006582J  0.396
2001 Bouchoux G, Le HT, Nguyen MT. Isomerization and dissociation of ionized dimethyl sulfoxide: A theoretical insight Journal of Physical Chemistry A. 105: 11128-11133. DOI: 10.1021/Jp013201D  0.41
2001 Le HT, Flammang R, Gerbaux P, Bouchoux G, Nguyen MT. Ionized phenol and its isomers in the gas phase Journal of Physical Chemistry A. 105: 11582-11592. DOI: 10.1021/Jp012679E  0.388
2001 Flammang R, Barbieux-Flammang M, Gualano E, Gerbaux P, Le HT, Nguyen MT, Turecek F, Vivekananda S. Ionized Benzonitrile and Its Distonic Isomers in the Gas Phase The Journal of Physical Chemistry A. 105: 8579-8587. DOI: 10.1021/Jp011702T  0.389
2001 Tishchenko O, Pham-Tran,†,‡ N, and ESK, Nguyen MT. Protonation of Gaseous Halogenated Phenols and Anisoles and Its Interpretation Using DFT-Based Local Reactivity Indices Journal of Physical Chemistry A. 105: 8709-8717. DOI: 10.1021/Jp011017M  0.328
2001 Nguyen MT, Chandra AK, Uchimaru T, Sakai S, Karadakov PB, Cooper DL, Harcourt RD. Comment on the electronic reorganization in 1,3-dipolar cycloaddition of fulminic acid to acetylene (multiple letters) Journal of Physical Chemistry A. 105: 10943-10948. DOI: 10.1021/Jp010261A  0.354
2001 Kryachko ES, Nguyen MT. Low Energy Barrier Proton Transfer in Protonated Benzene−Water Complex Journal of Physical Chemistry A. 105: 153-155. DOI: 10.1021/Jp001956Z  0.344
2001 Kryachko ES, Nguyen MT, Zeegers-Huyskens T. Theoretical Study of Uracil Tautomers. 2. Interaction with Water Journal of Physical Chemistry A. 105: 1934-1943. DOI: 10.1021/Jp0019411  0.356
2001 Kryachko ES, Nguyen MT, Zeegers-Huyskens T. Theoretical Study of Tautomeric Forms of Uracil. 1. Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies Journal of Physical Chemistry A. 105: 1288-1295. DOI: 10.1021/Jp001031J  0.399
2001 Dransfeld A, Landuyt L, Flock M, Nguyen MT, Vanquickenborne LG. How the fourteen most stable CH4P2 isomers interconvert - An ab initio/NMR study Journal of Physical Chemistry A. 105: 838-848. DOI: 10.1021/Jp0004359  0.402
2001 Flammang R, Haverbeke YV, Gerbaux P, Nguyen MT. Evidence for the production of propene ion in the gas phase. Reaction of ionized dichlorocarbene with acetone Tetrahedron Letters. 42: 669-671. DOI: 10.1016/S0040-4039(00)02101-8  0.34
2001 Nguyen TL, Kim G, Mebel AM, Nguyen MT. A theoretical re-evaluation of the heat of formation of phenylcarbene Chemical Physics Letters. 349: 571-577. DOI: 10.1016/S0009-2614(01)01252-0  0.303
2001 Kiran B, Nguyen MT. From localized to delocalized annulenes: how ring strain enhances delocalization in higher annulenes Chemical Physics Letters. 349: 307-312. DOI: 10.1016/S0009-2614(01)01187-3  0.34
2001 Flammang R, Barbieux-Flammang M, Le HT, Gerbaux P, Elguero J, Nguyen MT. Collisional activation of protonated C-halogenopyrazoles Chemical Physics Letters. 347: 465-472. DOI: 10.1016/S0009-2614(01)01072-7  0.4
2001 Kiran B, Vinckier C, Nguyen MT. A Quantum chemical study on the potential energy surface of Mg(1S)+N2O reaction Chemical Physics Letters. 344: 213-220. DOI: 10.1016/S0009-2614(01)00773-4  0.371
2001 Nguyen MT, Ha T. Decomposition mechanism of the polynitrogen N5 and N6 clusters and their ions Chemical Physics Letters. 335: 311-320. DOI: 10.1016/S0009-2614(01)00037-9  0.316
2001 Delaere D, Nguyen MT, Vanquickenborne LG. A theoretical study on the molecular and electronic structure of heteroaromatic bowl-shaped molecules Chemical Physics Letters. 333: 103-112. DOI: 10.1016/S0009-2614(00)01345-2  0.391
2000 Delaere D, Dransfeld A, Nguyen MT, Vanquickenborne LG. Theoretical study of the structure-property relationship in phosphole monomers Journal of Organic Chemistry. 65: 2631-2636. PMID 10808433 DOI: 10.1021/Jo991373P  0.388
2000 Flammang R, Henrotte V, Gerbaux P, Nguyen MT. Collisional Interaction of Ionized Pyridine N-Oxides with Various Targets in a New Hybrid Mass Spectrometer: European Journal of Mass Spectrometry. 6: 3-9. DOI: 10.1255/Ejms.299  0.35
2000 Le HT, Flock M, Nguyen MT. On the triplet-singlet energy gap of acetylene Journal of Chemical Physics. 112: 7008-7010. DOI: 10.1063/1.481299  0.354
2000 Hajgato B, Nguyen HMT, Veszpremi T, Nguyen MT. Triplet-singlet energy gaps in iodo-carbenes (I-C-X): Remarkable discrepancy between theory and experiment Physical Chemistry Chemical Physics. 2: 5041-5045. DOI: 10.1039/B005208F  0.39
2000 Dransfeld A, Forro A, Veszprémi T, Flock M, Nguyen MT. Are RR′C–PR′′(BH3)2‘electron poor’ phosphorus ylides?— an ab initio–NMR study Journal of the Chemical Society-Perkin Transactions 1. 2475-2482. DOI: 10.1039/B005090N  0.331
2000 Delabie A, Creve S, Coussens B, Nguyen MT. Theoretical study of the solvent effect on the hydrogen abstraction reaction of the methyl radical with hydrogen peroxide Journal of the Chemical Society-Perkin Transactions 1. 5: 977-981. DOI: 10.1039/B000143K  0.374
2000 Sumathi R, Nguyen HMT, Nguyen MT, Peeters J. Electronic Structure Calculations on the Reaction of Vinyl Radical with Nitric Oxide The Journal of Physical Chemistry A. 104: 1905-1914. DOI: 10.1021/Jp993274L  0.436
2000 Flock M, Pierloot K, Nguyen MT, Vanquickenborne LG. p-Phenylbisphosphinidene and Its Carbene and Nitrene Analogues:  An ab Initio Study The Journal of Physical Chemistry A. 104: 4022-4029. DOI: 10.1021/Jp992539T  0.313
2000 Bouchoux G, Nguyen MT, Salpin J. Condensation Reactions between 1,3-Butadiene Radical Cation and Acetylene in the Gas Phase Journal of Physical Chemistry A. 104: 5778-5786. DOI: 10.1021/Jp001000O  0.395
2000 Flammang R, Barbieux-Flammang M, Le HT, Nguyen MT, Berthelot J, Tortajada J. Dehalogenation of protonated C-halogeno-1,2,4-triazoles: Synthesis of new heterocyclic carbenic and ylid radical cations and contrasting behaviour of collision gases International Journal of Mass Spectrometry. 199: 221-233. DOI: 10.1016/S1387-3806(00)00188-3  0.408
2000 Chandra AK, Nguyen MT, Zeegers-Huyskens T. Density functional calculations on simple carbonyl bases: Protonation and hydrogen bond formation with water Chemical Physics. 255: 149-163. DOI: 10.1016/S0301-0104(00)00079-3  0.36
2000 Chandra AK, Nguyen MT, Zeegers-Huyskens T. Theoretical study of the protonation and deprotonation of cytosine. Implications for the interaction of cytosine with water Journal of Molecular Structure. 519: 1-11. DOI: 10.1016/S0022-2860(99)00276-8  0.383
2000 Szieberth D, Veszpremi T, Nguyen MT. Calculated heats of formation of simple phosphinidenes (phosphanylidenes, R-P) Journal of Molecular Structure. 556: 143-149. DOI: 10.1016/S0022-2860(00)00659-1  0.364
2000 Chandra AK, Nguyen MT, Uchimaru T, Zeegers-Huyskens T. DFT study of the interaction between guanine and water Journal of Molecular Structure. 555: 61-66. DOI: 10.1016/S0022-2860(00)00587-1  0.371
2000 Nguyen MT, Ha T. Theoretical study of the pentanitrogen cation (N5 Chemical Physics Letters. 317: 135-141. DOI: 10.1016/S0009-2614(99)01320-2  0.365
2000 Le HT, Gerbaux P, Flammang R, Nguyen MT. Collisional activation of protonated halogeno-pyridines: different behaviour of target gases Chemical Physics Letters. 323: 71-78. DOI: 10.1016/S0009-2614(00)00491-7  0.354
2000 Dransfeld A, Flock M, Nguyen MT. HP4 - and (CH2)P3 - Anions Form Four-membered Rings with an Allyl Moiety – An ab initio/NMR study Journal of Molecular Modeling. 6: 289-298. DOI: 10.1007/S0089400060289  0.38
2000 Nguyen MT, Raspoet G, Vanquickenborne LG. Contrasting mechanism of the hydration of carbon suboxide and ketene. A theoretical study Journal of Physical Organic Chemistry. 13: 46-56. DOI: 10.1002/(Sici)1099-1395(200001)13:1<46::Aid-Poc195>3.0.Co;2-4  0.348
2000 Nguyen MT, Dransfeld A, Landuyt L, Vanquickenborne LG, Schleyer PvR. Calculated Properties and Ring-Chain Rearrangements of Triphosphirane (P3H3) European Journal of Inorganic Chemistry. 2000: 103-112. DOI: 10.1002/(Sici)1099-0682(200001)2000:1<103::Aid-Ejic103>3.0.Co;2-D  0.327
2000 Sumathi R, Nguyen HMT, Nguyen MT, Peeters J. Electronic structure calculations on the reaction of vinyl radical with nitric oxide Journal of Physical Chemistry A. 104: 1905-1914.  0.314
1999 Nguyen MT, Chandra AK, Sakai S, Morokuma K. Another Look at the Mechanism of the Concerted 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene. The Journal of Organic Chemistry. 64: 65-69. PMID 11674086 DOI: 10.1021/Jo980723P  0.41
1999 Nguyen MT, Raspoet G. The hydration mechanism of ketene: 15 years later Canadian Journal of Chemistry. 77: 817-829. DOI: 10.1139/V99-090  0.344
1999 Le TN, Nguyen LT, Nguyen MT. RESEARCH NOTE Theoretical study of the CH3+ NS and related reactions: mechanism of HCN formation Molecular Physics. 96: 1817-1822. DOI: 10.1080/002689799164261  0.389
1999 Le TN, Nguyen LT, Nguyen MT. Theoretical study of the CH3 + NS and related reactions: mechanism of HCN formation Molecular Physics. 96: 1817-1822. DOI: 10.1080/00268979909483126  0.391
1999 Chandra AK, Uchimaru T, Nguyen MT. Regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes: A theoretical study Journal of the Chemical Society. Perkin Transactions 2. 2117-2121. DOI: 10.1039/A904151F  0.373
1999 Nguyen MT, Raspoet G, Vanquickenborne LG. Necessity to consider a three-water chain in modelling the hydration of ketene imines and carbodiimides Journal of the Chemical Society-Perkin Transactions 1. 813-820. DOI: 10.1039/A809092K  0.355
1999 Lahem D, Flammang R, Le HT, Nguyen TL, Nguyen MT. [C2H4OS]>·>+> Radical cations derived from alkyl thioformates: tandem mass spectrometry and molecular orbital calculations Journal of the Chemical Society-Perkin Transactions 1. 821-826. DOI: 10.1039/A807814I  0.42
1999 Le HT, Nguyen TL, Lahem D, Flammang R, Nguyen MT. Potential energy surfaces related to thioxy-hydroxy-carbene (HS - C - OH) and its radical cation Physical Chemistry Chemical Physics. 1: 755-760. DOI: 10.1039/A807340F  0.396
1999 Nguyen LT, Sumathi R, Nguyen MT. Potential energy surface for unimolecular dissociations and rearrangements of the ground state of [C2H3FO] systems Physical Chemistry Chemical Physics. 1: 1013-1024. DOI: 10.1039/A807117I  0.345
1999 Le TN, Nguyen LT, Chandra AK, Proft FD, Geerlings P, Nguyen MT. 1,3-Dipolar cycloadditions of thionitroso compounds (R-N)S): a density functional theory study Journal of the Chemical Society-Perkin Transactions 1. 1249-1256. DOI: 10.1039/A806687F  0.379
1999 Chandra AK, Nguyen MT, Uchimaru T, Zeegers-Huyskens T. Protonation and Deprotonation Enthalpies of Guanine and Adenine and Implications for the Structure and Energy of Their Complexes with Water: Comparison with Uracil, Thymine, and Cytosine Journal of Physical Chemistry A. 103: 8853-8860. DOI: 10.1021/Jp990647+  0.399
1999 Nguyen HMT, Sumathi R, Nguyen MT. Mechanism and Kinetics of the Reaction of Acetylene and Nitric Oxide Journal of Physical Chemistry A. 103: 5015-5022. DOI: 10.1021/Jp984243D  0.371
1999 Salpin J, Nguyen MT, Bouchoux G, Gerbaux P, Flammang R. Isomerization of Acetonitrile N-Methylide (CH3CNCH2) ¥+ and N-Methylketenimine (CH3NCCH2) ¥+ Radical Cations in the Gas Phase: Theoretical Study of the (C3,H5,N) ¥+ Potential Energy Surface Journal of Physical Chemistry A. 103: 938-946. DOI: 10.1021/Jp983796L  0.392
1999 Nguyen MT, Nguyen TL, Le HT. Theoretical Study of Dithioformic Acid, Dithiohydroxy Carbene and Their Radical Cations: Unimolecular and Assisted Rearrangements Journal of Physical Chemistry A. 103: 5758-5765. DOI: 10.1021/Jp983658W  0.389
1999 Delaere D, Raspoet G, Nguyen MT. Thiol−Thione Tautomerism in Thioformic Acid: Importance of Specific Solvent Interactions Journal of Physical Chemistry A. 103: 171-177. DOI: 10.1021/Jp983298C  0.311
1999 Ha T, Suleimenov O, Nguyen MT. A quantum chemical study of three isomers of N20 Chemical Physics Letters. 315: 327-334. DOI: 10.1016/S0009-2614(99)01271-3  0.427
1999 Nguyen MT, Landuyt L, Nguyen HMT. 1,3-Sigmatropic shifts in carbonylketenes, carbonyl isocyanates and analogous compounds European Journal of Organic Chemistry. 401-407. DOI: 10.1002/(Sici)1099-0690(199902)1999:2<401::Aid-Ejoc401>3.0.Co;2-U  0.431
1999 Creve S, Nguyen MT, Vanquickenborne LG. A Density Functional Study of the Dimerization of Phosphaalkynes in the Presence of Transition Metal Fragments European Journal of Inorganic Chemistry. 1999: 1281-1289. DOI: 10.1002/(Sici)1099-0682(199908)1999:8<1281::Aid-Ejic1281>3.0.Co;2-N  0.351
1998 Raspoet G, Nguyen MT, McGarraghy M, Hegarty AF. The Alcoholysis Reaction of Isocyanates Giving Urethanes: Evidence for a Multimolecular Mechanism. The Journal of Organic Chemistry. 63: 6878-6885. PMID 11672308 DOI: 10.1021/Jo9806411  0.317
1998 Raspoet G, Nguyen MT, McGarraghy M, Hegarty AF. Experimental and Theoretical Evidence for a Concerted Catalysis by Water Clusters in the Hydrolysis of Isocyanates. The Journal of Organic Chemistry. 63: 6867-6877. PMID 11672307 DOI: 10.1021/Jo980639+  0.349
1998 Nguyen LT, Le TN, Nguyen MT. Theoretical Study Of The Potential-Energy Surface Related To H2N + Ns Reaction : N2 Vs. H2 Elimination Journal of the Chemical Society, Faraday Transactions. 94: 3541-3547. DOI: 10.1039/A806630B  0.4
1998 Chandra A, Michalak A, Nguyen MT, Nalewajski R. Regional Matching of Atomic Softnesses in Chemical Reactions: A Two-Reactant Charge Sensitivity Study Journal of Physical Chemistry A. 102: 10182-10188. DOI: 10.1021/Jp983122A  0.313
1998 Sumathi R, Nguyen MT. A Theoretical Study of the CH2N System: Reactions in both Lowest Lying Doublet and Quartet States Journal of Physical Chemistry A. 102: 8013-8020. DOI: 10.1021/Jp981542U  0.391
1998 Sumathi R, Nguyen MT. Theoretical Studies on the CH3CO + Cl Reaction: Hydrogen Abstraction versus CO Displacement Journal of Physical Chemistry A. 102: 8150-8156. DOI: 10.1021/Jp981312F  0.41
1998 Creve S, Nguyen MT. Inversion Processes In Phosphines And Their Radical Cations : When Is A Pseudo-Jahn-Teller Effect Operative? Journal of Physical Chemistry A. 102: 6549-6557. DOI: 10.1021/Jp981083X  0.361
1998 Chandra AK, Nguyen MT. Density functional approach to regiochemistry, activation energy, and hardness profile in 1,3-dipolar cycloadditions Journal of Physical Chemistry A. 102: 6181-6185. DOI: 10.1021/Jp980949W  0.343
1998 Sumathi R, Sengupta D, Nguyen MT. Theoretical Study of the H2 + NO and Related Reactions of [H2NO] Isomers Journal of Physical Chemistry A. 102: 3175-3183. DOI: 10.1021/Jp9804953  0.386
1998 Sumathi R, Nguyen MT. Theoretical study on unimolecular reactions of acetyl cyanide and acetyl isocyanide Journal of Physical Chemistry A. 102: 412-421. DOI: 10.1021/Jp9724582  0.384
1998 Raspoet G, Nguyen MT, Kelly S, Hegarty AF. Amination of Ketenes:  Evidence for a Mechanism Involving Enols of Amides as Intermediates The Journal of Organic Chemistry. 63: 9669-9677. DOI: 10.1021/Jo980642T  0.368
1998 Bouchoux G, Alcaraz C, Dutuit O, Nguyen MT. Unimolecular Chemistry of the Gaseous Cyclopropylamine Radical Cation Journal of the American Chemical Society. 120: 152-160. DOI: 10.1021/Ja971724M  0.443
1998 Nguyen MT, Creve S, Ha T. On the formation of the ·CH2CH2CH=NH2+ distonic radical cation upon ionization of cyclopropylamine and allylamine Chemical Physics Letters. 293: 90-96. DOI: 10.1016/S0009-2614(98)00775-1  0.37
1998 Sumathi R, Peeters J, Nguyen MT. Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation Chemical Physics Letters. 287: 109-118. DOI: 10.1016/S0009-2614(98)00148-1  0.36
1998 Creve S, Pierloot K, Nguyen MT. Stabilization of phosphinidenes by metal complexation: A theoretical study of Cr(CO)5–PH Chemical Physics Letters. 285: 429-437. DOI: 10.1016/S0009-2614(98)00072-4  0.368
1998 Nguyen MT, Lahem D, Flammang R. The gas-phase RnX–NO+ (X=O, N, S) cations: nitroso onium cations versus ion–molecule complexes Chemical Physics Letters. 283: 357-362. DOI: 10.1016/S0009-2614(97)01390-0  0.381
1998 Chandra AK, Nguyen MT. Theoretical investigations of the gas-phase pre-reactive complexes of oxirane with HF, HCl, F2 and ClF Chemical Physics Letters. 283: 152-160. DOI: 10.1016/S0009-2614(97)01345-6  0.358
1998 Sengupta D, Peeters J, Nguyen MT. Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation Chemical Physics Letters. 283: 91-96. DOI: 10.1016/S0009-2614(97)01298-0  0.398
1997 Nguyen MT, Creve S, Eriksson LA, Vanquickenborne LG. Calculation of the hyperfine constants of phosphorus-containing radicals Molecular Physics. 91: 537-550. DOI: 10.1080/002689797171427  0.303
1997 Sengupta D, Nguyen MT. Mechanism of NH2+CO2 formation in OH+HNCO reaction: Rate constant evaluation via ab initio calculations and statistical theory Journal of Chemical Physics. 106: 9703-9707. DOI: 10.1063/1.474090  0.386
1997 Chandra AK, Nguyen MT. New look at free radical addition to olefins using local reactivity indices Journal of the Chemical Society. Perkin Transactions 2. 1415-1417. DOI: 10.1039/A701705G  0.329
1997 Nguyen MT, Raspoet G, Vanquickenborne LG. Mechanism of the Beckmann rearrangement in sulfuric acid solution Journal of the Chemical Society-Perkin Transactions 1. 821-826. DOI: 10.1039/A604240F  0.401
1997 Nguyen MT, Leroux N, Zeegers-Huyskens T. Theoretical characterization of the hydrogen-bond interaction of diacetamide with water and methanol Journal of the Chemical Society - Faraday Transactions. 93: 33-41. DOI: 10.1039/A602453J  0.364
1997 Flammang R, Lahem D, Nguyen MT. Novel β-Distonic Radical Cations [CnH2n+2S]•+ (n = 2, 3) Formed upon Decarbonylation of Ionized S-Alkyl Thioformates: A Mass Spectrometric and ab Initio Study Journal of Physical Chemistry A. 101: 9818-9823. DOI: 10.1021/Jp971883S  0.337
1997 Nguyen MT, Creve S, Vanquickenborne LG. Efficient Calculation of Isotropic Hyperfine Constants of Phosphorus Radicals Using Density Functional Theory Journal of Physical Chemistry A. 101: 3174-3181. DOI: 10.1021/Jp963936W  0.367
1997 Nguyen MT, Raspoet G, Vanquickenborne LG. A New Look at the Classical Beckmann Rearrangement: A Strong Case of Active Solvent Effect Journal of the American Chemical Society. 119: 2552-2562. DOI: 10.1021/Ja962364Q  0.38
1997 Nguyen MT, Allaf AW, Flammang R, Haverbeke YV. Thionitrosyl cyanide (NCNS) Journal of Molecular Structure-Theochem. 418: 209-220. DOI: 10.1016/S0166-1280(96)05014-2  0.404
1997 Sengupta D, Nguyen MT. Why α-azido five-membered heterocycles decompose so fast? An ab initio molecular orbital study Tetrahedron. 53: 9647-9656. DOI: 10.1016/S0040-4020(97)00637-6  0.375
1997 Nguyen MT, Keer AV, Vanquickenborne LG. The Fluorine Effect On The Stability Of Phosphaalkenes, Phosphasilenes, Oxophosphane, Thioxophosphane And Their Rearranged Isomers Journal of Organometallic Chemistry. 529: 3-14. DOI: 10.1016/S0022-328X(96)06462-5  0.382
1997 Nguyen MT, Leroux N, Zeegers-Huyskens T. Ab initio calculations on the hydrogen bond interaction between diacetamide and ammonia Journal of Molecular Structure. 404: 75-82. DOI: 10.1016/S0022-2860(96)09364-7  0.393
1997 Creve S, Nguyen MT. On the geometry and inversion process of PF3+· (X̃ 2A1) Chemical Physics Letters. 273: 199-204. DOI: 10.1016/S0009-2614(97)00620-9  0.378
1997 Lahem D, Flammang R, Nguyen MT. Observation of thiohydroxy-hydroxy-carbene [HSCOH] when searching for thionformic acid [HC(S) OH] in the gas phase Chemical Physics Letters. 270: 93-98. DOI: 10.1016/S0009-2614(97)00359-X  0.359
1997 Chandra AK, Nguyen MT. Theoretical studies on the H2O··C1F complex Chemical Physics Letters. 268: 321-324. DOI: 10.1016/S0009-2614(97)00218-2  0.354
1997 Sengupta D, Nguyen MT. Ab initio calculations and quantum statistical analysis of the SiH3+NO reaction Chemical Physics Letters. 265: 35-40. DOI: 10.1016/S0009-2614(96)01430-3  0.308
1997 Lahem D, Flammang R, Haverbeke YV, Nguyen M. On the Loss of SH• from the Molecular Ions of S‐Alkyl Thioformates: Experimental Evidence for the Generation of Hydroxycarbenium Ions Rapid Communications in Mass Spectrometry. 11: 373-377. DOI: 10.1002/(Sici)1097-0231(19970228)11:4<373::Aid-Rcm809>3.0.Co;2-X  0.326
1996 Nguyen MT, Keer aAV, Vanquickenborne LG. In Search of Singlet Phosphinidenes. Journal of Organic Chemistry. 61: 7077-7084. PMID 11667609 DOI: 10.1021/Jo9604393  0.349
1996 Nguyen MT, Keer aAV, Vanquickenborne LG. Theoretical Analysis of Reactions between Phosphanylnitrenes and Boranes: The Fate of the Adducts. Inorganic Chemistry. 35: 4185-4190. PMID 11666627 DOI: 10.1021/Ic950415Z  0.327
1996 Ha T, Suter HU, Nguyen MT. Is acetylene radical anion with a trans–bent form observed in matrix experiment? An ab initio study Journal of Chemical Physics. 105: 6385-6387. DOI: 10.1063/1.472491  0.38
1996 Nguyen MT, Creve S, Vanquickenborne LG. Properties of phosphorus compounds by density functional theory: CH3P species as a test case Journal of Chemical Physics. 105: 1922-1932. DOI: 10.1063/1.472062  0.407
1996 Nguyen MT, Keer AV, Vanquickenborne LG. Opening the aziridinimine ring: a theoretical study Journal of the Chemical Society-Perkin Transactions 1. 299-305. DOI: 10.1039/P29960000299  0.425
1996 Nguyen MT, Creve S, Vanquickenborne LG. Difficulties of Density Functional Theory in Investigating Addition Reactions of the Hydrogen Atom The Journal of Physical Chemistry. 100: 18422-18425. DOI: 10.1021/Jp962191R  0.412
1996 Vinckier C, Vanhees I, Sengupta aD, Nguyen MT. Kinetic Study in a Microwave-Induced Plasma Afterglow of the Cu(2S) Atom Reaction with CH3Cl in the Temperature Range 389−853 K The Journal of Physical Chemistry. 100: 8302-8307. DOI: 10.1021/Jp953204O  0.305
1996 Nguyen MT, Sengupta D, Ha TK. Another look at the decomposition of methyl azide and methanimine: How is HCN formed? Journal of Physical Chemistry. 100: 6499-6503. DOI: 10.1021/Jp953022U  0.41
1996 Bouchoux G, Djazi F, Nguyen MT, Tortajada J. Gas-Phase Chemistry of Protonated Ethylamine: A Mass Spectrometric and Molecular Orbital Study The Journal of Physical Chemistry. 100: 3552-3556. DOI: 10.1021/Jp951197Y  0.392
1996 Nguyen MT, Sengupta D, Vereecken L, Peeters J, Vanquickenborne LG. Reaction of Isocyanic Acid and Hydrogen Atom (H + HNCO):  Theoretical Characterization The Journal of Physical Chemistry. 100: 1615-1621. DOI: 10.1021/Jp9510507  0.342
1996 Nguyen MT, Keer AV, Eriksson LA, Vanquickenborne LG. Some calculated properties of phenylphosphinidene (C6H5P) Chemical Physics Letters. 254: 307-313. DOI: 10.1016/0009-2614(96)00326-0  0.376
1996 Nguyen MT, Flammang R. A Search for Thionitrosyl Chloride (Cl–NS) in the Gas Phase Chemische Berichte. 129: 1379-1381. DOI: 10.1002/Cber.19961291111  0.349
1996 Nguyen MT, Flammang R. A Theoretical Study of Thionitrosyl Azide (N3NS), Thiazyl Azide (N3SN) and Nitrosyl Azide (N3NO) Chemische Berichte. 129: 1373-1377. DOI: 10.1002/Cber.19961291110  0.393
1996 Nguyen MT, Ha T. Azidopentazole is Probably the Lowest‐Energy N8 Species – A Theoretical Study Chemische Berichte. 129: 1157-1159. DOI: 10.1002/Cber.19961291003  0.387
1995 Nguyen MT, Raspoet G, Vanquickenborne LG. Important role of the Beckmann rearrangement in the gas phase chemistry of protonated formaldehyde oximes and their [CH4NO]+ isomers Journal of the Chemical Society-Perkin Transactions 1. 1791-1795. DOI: 10.1039/P29950001791  0.375
1995 Nguyen MT, Sengupta D, Vanquickenborne LG. A theoretical study of the reaction of SiH2 with C2H2 and C2D2 Chemical Physics Letters. 240: 513-520. DOI: 10.1016/0009-2614(95)00558-L  0.374
1994 Nguyen MT, Vanquickenborne LG, Flammang R. The thionitroxyl free radical (H2NS) and its ionic counterparts (H2NS+ and H2NS): A theoretical and experimental study Journal of Chemical Physics. 101: 4885-4892. DOI: 10.1063/1.467410  0.363
1994 Nguyen MT, Groarke PJ, Malone S, Hegarty AF. A theoretical comparison of phosphino and amino groups in the isocyanide–cyanide rearrangement Journal of the Chemical Society-Perkin Transactions 1. 807-813. DOI: 10.1039/P29940000807  0.394
1994 Sana M, Decrem M, Leroy G, Nguyen MT, Vanquickenborne LG. Classical and non-classical silicon radical cations: HnSiX.+ species (X = N, O, F, P, S and Cl) Journal of the Chemical Society, Faraday Transactions. 90: 3505-3511. DOI: 10.1039/Ft9949003505  0.406
1994 Nguyen MT, Landuyt L, Vanquickenborne LG. Ring–chain rearrangements of phosphirane Journal of the Chemical Society, Faraday Transactions. 90: 1771-1781. DOI: 10.1039/Ft9949001771  0.416
1994 Peeters J, Langhans I, Boullart W, Nguyen MT, Devriendt K. Formation of CH(a4.SIGMA.- and/or X2.PI.) in the Reaction of Ketenyl Radicals with Oxygen Atoms. Determination of the Methylidyne Yield at 290 K and ab Initio Calculations The Journal of Physical Chemistry. 98: 11988-11996. DOI: 10.1021/J100097A026  0.329
1994 Nguyen MT, Praet EV, Vanquickenborne LG. Calculated Properties of Triphospha[1.1.1]propellane Inorganic Chemistry. 33: 1153-1157. DOI: 10.1021/Ic00084A030  0.347
1994 Nguyen MT, Keer AV, Ha T, Vanquickenborne LG. Effect Of Fluorine And Chlorine Atoms On The Stability Of Phosphino-Substituted Nitrenes And Phosphinidenes Journal of Molecular Structure-Theochem. 310: 125-134. DOI: 10.1016/S0022-2860(10)80062-6  0.329
1994 Bouchoux G, Alcaraz C, Dutuit O, Nguyen MT. A photoionization and molecular orbital study of cyclobutanol and cyclobutylamine radical cations International Journal of Mass Spectrometry and Ion Processes. 137: 93-106. DOI: 10.1016/0168-1176(94)04049-4  0.309
1994 Nguyen MT. Hydrogen cyanide loss from [CH5H2]+ cations: 1,2-elimination versus Beckmann rearrangement International Journal of Mass Spectrometry and Ion Processes. 136: 45-53. DOI: 10.1016/0168-1176(94)04023-0  0.306
1994 Nguyen MT, Rademakers J, Martin JML. Concerning the heats of formation of the [C, H3, N]+. radical cations Chemical Physics Letters. 221: 149-155. DOI: 10.1016/0009-2614(94)87031-4  0.302
1994 Fitzpatrick NJ, Brougham DF, Groarke PJ, Nguyen MT. Effect Of Fluorine And Chlorine Substituents On Stabilities Of Diphosphaallene, Diphosphirene, And Phosphanylphosphaalkyne Isomers (Xx'Cp2 Species With X, X' = H, F, And Cl) Chemische Berichte. 127: 969-978. DOI: 10.1002/Cber.19941270602  0.337
1993 Nguyen MT, Vanquickenborne LG, Plisnier M, Flammang R. A mass spectrometric and ab initio molecular orbital characterization of thionitrosyl hydride (H-N=S) Molecular Physics. 78: 111-119. DOI: 10.1080/00268979300100111  0.415
1993 Nguyen MT, Vanquickenborne LG. Mechanism of the Beckmann rearrangement of formaldehyde oxime and formaldehyde hydrazone in the gas phase Journal of the Chemical Society, Perkin Transactions 2. 1969-1972. DOI: 10.1039/P29930001969  0.43
1993 Nguyen MT, Hajnal MR, Vanquickenborne LG, Ha T, Stohner J. Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate Journal of the Chemical Society, Faraday Transactions. 89: 2381-2384. DOI: 10.1039/Ft9938902381  0.343
1993 Nguyen MT, Landuyt L, Vanquickenborne LG. A theoretical study of the dimerization of phosphaethyne (HC.tplbond.P): head-to-tail versus head-to-head cycloaddition? Journal of Organic Chemistry. 58: 2817-2821. DOI: 10.1021/Jo00062A027  0.325
1993 Bouchoux G, Penaud-Berruyer F, Nguyen MT. Unimolecular chemistry of ionized vinylamine, [CH2CHNH2].bul.+: a mass spectrometric and molecular orbital study Journal of the American Chemical Society. 115: 9728-9733. DOI: 10.1021/Ja00074A045  0.391
1993 Nguyen MT, Vanquickenborne LG, Sana M, Leroy G. Heats of Formation and Proton Affinities of Some Oxoborons (r-bo) and Sulfidoborons (r-bs, With R = H, F, Cl, and Ch3) The Journal of Physical Chemistry. 97: 5224-5227. DOI: 10.1021/J100122A010  0.338
1993 Nguyen MT, Vanquickenborne LG, Bouchoux G. On the energy barrier for 1,2-elimination of methane from the dimethyloxonium cation International Journal of Mass Spectrometry and Ion Processes. 124. DOI: 10.1016/0168-1176(93)80099-Z  0.394
1993 Nguyen MT, Landuyt L, Vanquickenborne LG. 1,3-hydrogen shift in phosphapropenes. Suprafacial sigmatropic rearrangements Chemical Physics Letters. 212: 543-546. DOI: 10.1016/0009-2614(93)87242-U  0.338
1993 Nguyen MT. A theoretical study of the OSBO radical Chemical Physics Letters. 205: 572-576. DOI: 10.1016/0009-2614(93)80014-G  0.311
1992 Nguyen MT, Ha T, Yoshimine M. The LiC2H2 and NaC2H2 adducts Molecular Physics. 77: 921-936. DOI: 10.1080/00268979200102871  0.402
1992 Nguyen MT, Groarke PJ, Ha TK. Calculated properties of some oxoborons r―b≡o (R = h, f, cl and ch3) and their higher energy isomers r―o=b Molecular Physics. 75: 1105-1121. DOI: 10.1080/00268979200100851  0.367
1992 Allen BM, Hegarty AF, O'Neill P, Nguyen MT. Hydration of bis(pentamethylphenyl)- and bismesityl-ketenes leading to ene-1,1-diols (enols of carboxylic acids) Journal of the Chemical Society-Perkin Transactions 1. 927-934. DOI: 10.1039/P29920000927  0.334
1992 Bouchoux G, Nguyen MT, Longevialle P. Unimolecular Chemistry Of Protonated Ethyl Cyanide And Ethyl Isocyanide - An Experimental And Molecular-Orbital Study Journal of the American Chemical Society. 114: 10000-10005. DOI: 10.1021/Ja00051A036  0.36
1992 Nguyen MT, Hajnal MR, Ha T, Vanquickenborne LG, Wentrup C. An ab initio study of a retro-Wolff rearrangement: from diazafulvenone to cyanovinyl isocyanate without a singlet .alpha.-oxocarbene intermediate Journal of the American Chemical Society. 114: 4387-4390. DOI: 10.1021/Ja00037A054  0.424
1992 Riggs NV, Zoller U, Nguyen MT, Radom L. Structure infrared and Raman spectra, and thermochemistry of trithia[1.1.1]propellane Journal of the American Chemical Society. 114: 4354-4356. DOI: 10.1021/Ja00037A048  0.328
1992 Fitzpatrick NJ, Groarke PJ, Nguyen MT. Molecular orbital study of the triphosphorus species (P3) and its metal complexes (P3)Co(CO)3 and (P3)Ni(C5H5) Polyhedron. 11: 2517-2523. DOI: 10.1016/S0277-5387(00)83572-X  0.332
1992 Ha TK, Nguyen MT. The identity of the six nitrogen atoms (N6 species Chemical Physics Letters. 195: 179-183. DOI: 10.1016/0009-2614(92)86132-2  0.332
1992 Sana M, Nguyen MT. Comment on the accurate theoretical determination of heats of formation Chemical Physics Letters. 196: 390-396. DOI: 10.1016/0009-2614(92)85987-L  0.303
1992 Sana M, Leroy G, Hilali M, Nguyen MT, Vanquickenborne LG. Heats of formation of isomeric [C, H4, O]+{radical dot}, [C, H3, N]+{radical dot} and [C, H5, N]+{radical dot} radical cations Chemical Physics Letters. 190: 551-556. DOI: 10.1016/0009-2614(92)85190-L  0.358
1992 Nguyen MT, Vansweevelt H, Vanquickenborne LG. Remarkable Effect of Fluorine and Chlorine Atoms on the Stability of 1H‐Phosphirene Chemische Berichte. 125: 923-927. DOI: 10.1002/Cber.19921250425  0.359
1991 Nguyen MT, Malone S, Hegarty AF, Williams II. Nucleophilic addition to nitrile oxides: concerted or stepwise? Journal of Organic Chemistry. 56: 3683-3687. DOI: 10.1021/Jo00011A044  0.351
1991 Nguyen MT, Hajnal MR, Vanquickenborne LG. How reliable are ab initio calculations Journal of Molecular Structure-Theochem. 231: 185-193. DOI: 10.1016/0166-1280(91)85216-T  0.367
1991 Nguyen MT, Pierloot K, Vanquickenborne L. Fulminic acid (HCNO): bent versus linear equilibrium structure? Chemical Physics Letters. 181: 83-87. DOI: 10.1016/0009-2614(91)90226-Y  0.352
1991 Flammang R, Plisnier M, Leroy G, Sana M, Nguyen MT, Vanquickenborne LG. The distonic HC+ (OH) OĊH2 radical cation: a stable isomer of ionized methyl formate Chemical Physics Letters. 186: 393-400. DOI: 10.1016/0009-2614(91)90197-H  0.353
1991 Nguyen MT, Landuyt L, Vanquickenborne LG. 1,3-hydrogen shift in propene radical cation: a facile antarafacial rearrangement Chemical Physics Letters. 182: 225-231. DOI: 10.1016/0009-2614(91)80205-C  0.424
1990 Nguyen MT, Vansweevelt H, Ha T, Vanquickenborne LG. F2P=N - A Remarkably Stable Species Journal of the Chemical Society, Chemical Communications. 1425-1427. DOI: 10.1039/C39900001425  0.387
1990 Nguyen MT. Theoretical prediction of the stereochemistry and regiochemistry in anionic addition to phospha-ethyne Journal of the Chemical Society, Chemical Communications. 989-991. DOI: 10.1039/C39900000989  0.427
1990 Nguyen MT, Clarke LF, Hegarty AF. Elimination Reactions Of Hydrazonium Salts : Experimental And Theoretical Evidence For A Large Stereoelectronic Effect Of Nitrogen Journal of Organic Chemistry. 55: 6177-6183. DOI: 10.1021/Jo00312A026  0.355
1990 Nguyen MT, Coussens B, Vanquickenborne LG, Gerber S, Huber H. Calculated properties of the weak complexes between methane and hydrogen cyanide Chemical Physics Letters. 167: 227-232. DOI: 10.1016/0009-2614(90)85010-A  0.403
1990 Nguyen MT, Ha T, Hegarty AF. Stereospecificity in anionic 1, 1-addition to isocyanides. A re-examination of the (H− + HNC) potential energy surface Journal of Physical Organic Chemistry. 3: 697-702. DOI: 10.1002/Poc.610031102  0.395
1989 Malone S, Hegarty AF, Nguyen MT. A theoretical investigation of the intermediacy of alkylidenecarbenes and isonitriles in the formation of furans and oxazoles Journal of the Chemical Society-Perkin Transactions 1. 683-687. DOI: 10.1039/P29890000683  0.339
1989 Kerins MC, Fitzpatrick NJ, Nguyen MT. Structures and energies of the [BH2P] isomers and interaction of borylphosphinidene with metal complexes Polyhedron. 8: 969-975. DOI: 10.1016/S0277-5387(00)86453-0  0.381
1989 Nguyen MT, Tae-Kyu HA. Structures and energies of the simplest phosphinoyl (H2PO)• and thiophosphinoyl (H2PS)• radicals. An ab initio study Chemical Physics. 131: 245-253. DOI: 10.1016/0301-0104(89)80173-9  0.395
1989 Nguyen MT, Ha TK. 1,2 Hydrogen shifts in thioformaldehyde (H2CS), phosphazene (HNPH) and diphosphene (HPPH): In-plane versus out-of-plane migration Chemical Physics Letters. 158: 135-141. DOI: 10.1016/0009-2614(89)87307-5  0.317
1989 Nguyen MT. Isocyanogen (NCNC) and diisocyanogen (CNNC): Structures and some spectroscopic properties Chemical Physics Letters. 157: 430-435. DOI: 10.1016/0009-2614(89)87276-8  0.314
1989 Nguyen MT. Facile 1,3-hydrogen shifts in the Π state of radical cations: Formic and thioformic acids as a test case Chemical Physics Letters. 163: 344-348. DOI: 10.1016/0009-2614(89)85147-4  0.37
1989 Nguyen MT. Comment on "The radical cation of ethyl dithioacetate" Chemical Physics Letters. 162: 248-250. DOI: 10.1016/0009-2614(89)85133-4  0.362
1988 Malone S, Hegarty AF, Nguyen MT. An Ab initio study of the hydrogen addition to methyl isocyanide (CH3NC) and methanediazonium ion (CH3NN+): a case of a bifurcating point on the potential energy surface Journal of the Chemical Society-Perkin Transactions 1. 477-483. DOI: 10.1039/P29880000477  0.389
1988 Nguyen MT, Fitzpatrick NJ. Intermediacy of nitrene in the curtius-type rearrangement of phosphinic azides. Insights from Ab initio study of the H2P(O)N⇌HP(O)NH interconversion Polyhedron. 7: 223-227. DOI: 10.1016/S0277-5387(00)80555-0  0.343
1988 Nguyen MT. Calculations on the electron affinity of silylene (SiH2) Journal of Molecular Structure: Theochem. 164: 391-397. DOI: 10.1016/0166-1280(88)80159-3  0.316
1988 Kerins MC, Fitzpatrick NJ, Nguyen MT. Structures and energies in some simple germylenes, Gexy (X, Y = H, F, Cl): A test of the MIDI- 1 basis set Journal of Molecular Structure: Theochem. 180: 297-308. DOI: 10.1016/0166-1280(88)80096-4  0.376
1988 Nguyen MT, Fitzpatrick NJ. A theoretical study of the [HP2]+ cation and [H2P2]2+ dications: Stable bridged structures Chemical Physics Letters. 146: 524-530. DOI: 10.1016/0009-2614(88)87493-1  0.396
1988 Nguyen MT. On the geometry, ionization and dissociation energies of the formyl anion (HCO-) Chemical Physics Letters. 145: 200-204. DOI: 10.1016/0009-2614(88)80178-7  0.315
1987 Nguyen MT. Structures and energies of the two lowest-lying electronic states in the sulphido-borons radical cations, rbs+ (R = h, f, cl and ch3) Molecular Physics. 62: 735-748. DOI: 10.1080/00268978700102521  0.37
1987 Nguyen MT, Hegarty AF. Non-stereospecificity in neutral 1,1-addition to isocyanides. An ab initio study of the reactions of HNC with water, ammonia, water dimer, ammonia dimer, and the water-ammonia complex Journal of the Chemical Society, Perkin Transactions 2. 1675-1681. DOI: 10.1039/P29870001675  0.411
1987 Nguyen MT, Faul M, Fitzpatrick NJ. A curtius-type rearrangement in the silicon series; An ab initio study of the model silylnitrene-silanimine isomerization Journal of the Chemical Society, Perkin Transactions 2. 1289-1292. DOI: 10.1039/P29870001289  0.398
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