Authors: Chu, IK, Hao, Q, Siu, CK, Law, CH, Song, T

Subject Terms: Density functional theory calculations, Peptide radical cations, C β-C γ cleavages of tryptophan, Low-energy collision-induced dissociation

Relation: Journal of the American Society for Mass Spectrometry; http://www.scopus.com/mlt/select.url?eid=2-s2.0-84856268393&selection=ref&src=s&origin=recordpage; Journal Of The American Society For Mass Spectrometry, 2012, v. 23 n. 2, p. 264-273; 273; 208682; WOS:000302467800006; http://www.springerlink.com/link-out/?id=2104&code=H340157570216134&MUD=MP; eid_2-s2.0-84856268393; 264; http://hdl.handle.net/10722/147139; 23

Availability: https://doi.org/10.1007/s13361-011-0295-5
http://www.springerlink.com/link-out/?id=2104&code=H340157570216134&MUD=MP
http://hdl.handle.net/10722/147139

Authors: Wang, J, Yu, Y, Wei, Y, Wan, LH, Yang, ZJ

Subject Terms: Capacitance, Aluminium, Ab initio calculations, Electrical resistivity, Density functional theory

Relation: Journal of Applied Physics; The first principle study of local heating and heat transport in nano-devices; Journal of Applied Physics, 2010, v. 108 n. 3, article no. 033704; 183456; WOS:000280941000048; 3, article no. 033704; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-8979&volume=108&issue=3, article no. 033704&spage=&epage=&date=2010&atitle=Electron+transport+through+Al–ZnO–Al:+an+ab+initio+calculation; eid_2-s2.0-77955906958; http://hdl.handle.net/10722/129343; 108

Availability: https://doi.org/10.1063/1.3467000
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-8979&volume=108&issue=3, article no. 033704&spage=&epage=&date=2010&atitle=Electron+transport+through+Al–ZnO–Al:+an+ab+initio+calculation
http://hdl.handle.net/10722/129343

Authors: Rhee, YM, Richard, RM, Rohrdanz, MA, Steele, RP, Sundstrom, EJ, Woodcock, HL, Zimmerman, PM, Zuev, D, Albrecht, B, Alguire, E, Austin, B, Beran, GJO, Bernard, YA, Berquist, E, Brandhorst, K, Bravaya, KB, Brown, ST, Casanova, D, Chang, CM, Chen, Y, Chien, SH, Closser, KD, Crittenden, DL, Diedenhofen, M, Distasio, RA, Do, H, Dutoi, AD, Edgar, RG, Fatehi, S, Fusti-Molnar, L, Ghysels, A, Golubeva-Zadorozhnaya, A, Gomes, J, Hanson-Heine, MWD, Harbach, PHP, Hauser, AW, Hohenstein, EG, Holden, ZC, Jagau, TC, Ji, H, Kaduk, B, Stein, T, Khistyaev, K, Kim, J, King, RA, Klunzinger, P, Ghosh, D, Feng, X, Deng, J

Subject Terms: electron correlation, electronic structure theory, Q-CHEM, quantum chemistry, software, computational modelling, density functional theory

Relation: Molecular Physics; Molecular Physics, 2015, v. 113, n. 2, p. 184-215; 215; eid_2-s2.0-84919482525; 184; http://hdl.handle.net/10722/231093; 113

Availability: https://doi.org/10.1080/00268976.2014.952696
http://hdl.handle.net/10722/231093

Authors: Phillips, DL, Zuo, P, Li, YL

Subject Terms: Density functional theory, Dichlorocarbene, Isodichloromethane, OH insertion reaction, Water

Relation: Molecular Simulation; http://www.scopus.com/mlt/select.url?eid=2-s2.0-11144317838&selection=ref&src=s&origin=recordpage; Yangtze Conference on Fluids and Interfaces, Nanjing, China, 12-18 OCT 2002. In Molecular Simulation, 2004, v. 30 n. 2-3, p. 173-178; 178; 92365; WOS:000187295800016; 2-3; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0892-7022&volume=30&issue=2-3&spage=173&epage=178&date=2004&atitle=A+density+functional+theory+study+of+the+reactions+of+dichlorocarbene+and+isodichloromethane+with+H2O; eid_2-s2.0-11144317838; 173; http://hdl.handle.net/10722/69956; 30

Availability: https://doi.org/10.1080/0892702031000152109
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0892-7022&volume=30&issue=2-3&spage=173&epage=178&date=2004&atitle=A+density+functional+theory+study+of+the+reactions+of+dichlorocarbene+and+isodichloromethane+with+H2O
http://hdl.handle.net/10722/69956

Authors: Chan, KT, Wu, SX, Che, CM, Chen, Y, Lu, W

Subject Terms: Complex cation, Metallophilic interactions, Bipyridines, Bridging ligands, Density functional theory calculations

Relation: Chemical Science; http://www.scopus.com/mlt/select.url?eid=2-s2.0-84863170282&selection=ref&src=s&origin=recordpage; Chemical Science, 2012, v. 3 n. 3, p. 752-755; 755; 205311; WOS:000299949500012; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=2041-6520&volume=3&spage=752&epage=755&date=2012&atitle=Quest+for+an+intermolecular+Au(III).Au(III)+interaction+between+cyclometated+gold(III)+cations; eid_2-s2.0-84863170282; 752; http://hdl.handle.net/10722/159400

Availability: https://doi.org/10.1039/c2sc00947a
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=2041-6520&volume=3&spage=752&epage=755&date=2012&atitle=Quest+for+an+intermolecular+Au(III).Au(III)+interaction+between+cyclometated+gold(III)+cations
http://hdl.handle.net/10722/159400

Authors: Zheng, X, Chen, G, Koo, SK, Yam, CY

Subject Terms: Liouville-von Neumann equation, Quantum transport, Time-dependent DFT, Density functional theory, Open system

Relation: Physica Status Solidi (B) Basic Research; http://www.scopus.com/mlt/select.url?eid=2-s2.0-84862969060&selection=ref&src=s&origin=recordpage; Physica Status Solidi (B) Basic Research, 2012, v. 249 n. 2, p. 270-275; 275; 203705; WOS:000300696000006; eid_2-s2.0-84862969060; 270; http://hdl.handle.net/10722/159311; 249

Availability: https://doi.org/10.1002/pssb.201100530
http://hdl.handle.net/10722/159311

Authors: Chen, Y, Hu, QM, Yang, R

Subject Terms: heats of formation, density-functional theory, eutectoid decomposition, first-principles calculations, Nb-Si-based superalloys, phase stability

Relation: Philosophical Magazine Letters; Philosophical Magazine Letters, 2011, v. 91 n. 10, p. 640-647; 647; 10; eid_2-s2.0-80052973445; 640; http://hdl.handle.net/10722/242571; 91

Availability: https://doi.org/10.1080/09500839.2011.597358
http://hdl.handle.net/10722/242571

Authors: Phillips, DL, Li, MD, Ma, J, Wan, P

Subject Terms: Aqueous solutions, Triplet state, Density functional theory, Raman spectrometry, Photoinduced reaction

Relation: Journal of Organic Chemistry; Institute of Molecular Functional Materials; http://www.scopus.com/mlt/select.url?eid=2-s2.0-79956135687&selection=ref&src=s&origin=recordpage; Journal Of Organic Chemistry, 2011, v. 76 n. 10, p. 3710-3719; 3719; 194539; WOS:000290465700011; 10; eid_2-s2.0-79956135687; 3710; http://hdl.handle.net/10722/138985; 76

Availability: https://doi.org/10.1021/jo1024249
http://hdl.handle.net/10722/138985

Authors: Frauenheim, Th, Wang, Y, Yam, CY, Niehaus, TA, Chen, GH

Subject Terms: Quantum Transport, Dftb, Molecular Electronics, Time Dependent Density Functional Theory

Relation: Chemical Physics; http://www.scopus.com/mlt/select.url?eid=2-s2.0-82255175069&selection=ref&src=s&origin=recordpage; Chemical Physics, 2011, v. 391 n. 1, p. 69-77; 9186619; 77; 210510; WOS:000297860500008; eid_2-s2.0-82255175069; 69; http://hdl.handle.net/10722/168591; 391

Availability: https://doi.org/10.1016/j.chemphys.2011.04.006
http://hdl.handle.net/10722/168591

Authors: Zhao, C, Guo, Z, Lin, X, Phillips, DL

Subject Terms: Guanosine, Water, Nitrenium ion, Catalysis, Density functional theory, Deprotonation

Relation: Journal of Molecular Structure: THEOCHEM; http://www.scopus.com/mlt/select.url?eid=2-s2.0-37349110818&selection=ref&src=s&origin=recordpage; Journal Of Molecular Structure: Theochem, 2008, v. 848 n. 1-3, p. 119-127; 127; 151576; WOS:000253132400016; 1-3; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0166-1280&volume=848&spage=119&epage=127&date=2008&atitle=Density+Functional+Theory+Study+of+Water-assisted+Deprotonation+of+the+C8+Intermediate+in+the+Reaction+of+the+2-Fluorenylnitrenium+Ion+with+Guanosine+to+form+a+C8+Adduct; eid_2-s2.0-37349110818; 119; http://hdl.handle.net/10722/69495; 848

Availability: https://doi.org/10.1016/j.theochem.2007.09.017
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0166-1280&volume=848&spage=119&epage=127&date=2008&atitle=Density+Functional+Theory+Study+of+Water-assisted+Deprotonation+of+the+C8+Intermediate+in+the+Reaction+of+the+2-Fluorenylnitrenium+Ion+with+Guanosine+to+form+a+C8+Adduct
http://hdl.handle.net/10722/69495

Authors: Phillips, DL, Xue, J, Ma, C, Du, Y, Kwok, WM

Subject Terms: Time-resolved, Resonance Raman spectroscopy, Para-hydroxybenzophenone (p-HBP), Anion, Density functional theory (DFT), Triplet state

Relation: Journal of Raman Spectroscopy; http://www.scopus.com/mlt/select.url?eid=2-s2.0-55449127953&selection=ref&src=s&origin=recordpage; Journal Of Raman Spectroscopy, 2008, v. 39 n. 11, p. 1518-1525; 1525; 157125; WOS:000261206200005; 11; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0377-0486&volume=39&spage=1518&epage=1525&date=2008&atitle=Time-resolved+Resonance+Raman+and+Density+Functional+Theory+Study+of+the+Deprotonation+Reaction+of+the+Triplet+State+of+Para-hydroxybenzophenone+in+Mixed+Acetonitrile+/+Water+Solutions; eid_2-s2.0-55449127953; 1518; http://hdl.handle.net/10722/58387; 39

Availability: https://doi.org/10.1002/jrs.1997
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0377-0486&volume=39&spage=1518&epage=1525&date=2008&atitle=Time-resolved+Resonance+Raman+and+Density+Functional+Theory+Study+of+the+Deprotonation+Reaction+of+the+Triplet+State+of+Para-hydroxybenzophenone+in+Mixed+Acetonitrile+/+Water+Solutions
http://hdl.handle.net/10722/58387

Authors: Lai, LM, Wong, CY, Zhu, N, Lam, CY

Subject Terms: Chemical bonds, Charge transfer, Amines, Chromium compounds, Density functional theory, Ion exchange, Ligands, Ruthenium

Relation: Organometallics; Organometallics, 2008, v. 27 n. 22, p. 5806-5814; 5814; 155701; WOS:000260791400040; 22; eid_2-s2.0-57049152939; 5806; http://hdl.handle.net/10722/58349; 27

Availability: https://doi.org/10.1021/om800592a
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0276-7333&volume=27&spage=5806&epage=5814&date=2008&atitle=Ruthenium+Carbene+and+Allenylidene+Complexes+Supported+by+the+Tertiary+Amine#Aromatic+Diimine+Ligand+Set: Sturctural,+Spectroscopic,+and+Theoretical+Studies
http://hdl.handle.net/10722/58349

Authors: Dolg, M, Yang, J

Subject Terms: Density functional theory, First-principles, Harmonic phononic frequency, Tribismuth borate, Vibrational mode

Relation: Zeitschrift fur Kristallographie; Zeitschrift fur Kristallographie, 2007, v. 222 n. 9, p. 449-458; 458; eid_2-s2.0-34548257376; 449; http://hdl.handle.net/10722/231085; 222

Availability: https://doi.org/10.1524/zkri.2007.222.9.449
http://hdl.handle.net/10722/231085

Authors: Ren, J, Ruud, K, Cheng, M, Sha, Y, Wang, Q, Lin, B, Li, Q, He, Y, Hua, H

Subject Terms: Article, Calculation, Theoretical Study, Crystallography, Density Functional Theory, Drug Synthesis, Priority Journal

Relation: Tetrahedron Asymmetry; http://www.scopus.com/mlt/select.url?eid=2-s2.0-32444434914&selection=ref&src=s&origin=recordpage; Tetrahedron Asymmetry, 2006, v. 17 n. 2, p. 179-183; 183; WOS:000235579500004; eid_2-s2.0-32444434914; 179; http://hdl.handle.net/10722/91064; 17

Availability: https://doi.org/10.1016/j.tetasy.2005.11.029
http://hdl.handle.net/10722/91064

Authors: Zheng, X, Yam, CY, Chen, G

Subject Terms: Exchange-correlation functional, Linear-scaling, Open electronic systems, Time-dependent density functional theory, Neural networks

Relation: Journal of Computational and Theoretical Nanoscience; http://www.scopus.com/mlt/select.url?eid=2-s2.0-33845752040&selection=ref&src=s&origin=recordpage; Journal Of Computational And Theoretical Nanoscience, 2006, v. 3 n. 5, p. 857-863; 895600; 863; 136150; WOS:000241685400028; eid_2-s2.0-33845752040; 857; http://hdl.handle.net/10722/69998

Availability: https://doi.org/10.1166/jctn.2006.028
http://hdl.handle.net/10722/69998

Authors: Guan, X, Chu, LM, Phillips, DL

Subject Terms: Density functional theory, 4-chloroaniline, Time-resolved resonance Raman spectroscopy

Relation: Asian Journal of Spectroscopy; http://www.scopus.com/mlt/select.url?eid=2-s2.0-33845594546&selection=ref&src=s&origin=recordpage; Asian Journal Of Spectroscopy, 2006, v. 10 n. 3-4, p. 71-81; 81; 134042; 3-4; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0971-9237&volume=10&spage=71&epage=81&date=2006&atitle=Time-resolved+Resonance+Raman+Spectroscopy+And+Density+Functional+Theory+Investigation+Of+The+Photochemistry+Of+4-chloroaniline+In+The+Solution+Phase+; eid_2-s2.0-33845594546; 71; http://hdl.handle.net/10722/69977; 10

Availability: http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0971-9237&volume=10&spage=71&epage=81&date=2006&atitle=Time-resolved+Resonance+Raman+Spectroscopy+And+Density+Functional+Theory+Investigation+Of+The+Photochemistry+Of+4-chloroaniline+In+The+Solution+Phase+
http://hdl.handle.net/10722/69977

Authors: Ong, SY, Phillips, DL, Chan, PY, But, TYS

Subject Terms: Dimerization, Density functional theory, Azobenzene, Arylnitrenes

Relation: Journal of Raman Spectroscopy; http://www.scopus.com/mlt/select.url?eid=2-s2.0-6944256524&selection=ref&src=s&origin=recordpage; Journal Of Raman Spectroscopy, 2004, v. 35 n. 10, p. 887-894; 894; 98480; WOS:000224592500012; 10; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0377-0486&volume=35&spage=887&epage=894&date=2004&atitle=Time-resolved+resonance+Raman+and+density+functional+theory+investigation+of+the+4-biphenylnitrene+dimerization+reaction; eid_2-s2.0-6944256524; 887; http://hdl.handle.net/10722/70477; 35

Availability: https://doi.org/10.1002/jrs.1230
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0377-0486&volume=35&spage=887&epage=894&date=2004&atitle=Time-resolved+resonance+Raman+and+density+functional+theory+investigation+of+the+4-biphenylnitrene+dimerization+reaction
http://hdl.handle.net/10722/70477

Authors: Phillips, DL, Fang, WH

Subject Terms: Density functional theory, Ab initio calculation, Butyrophenone, Cyclopropanation

Relation: Journal of Theoretical and Computational Chemistry; Journal of Theoretical and Computational Chemistry, 2003, v. 2 n. 1, p. 23-31; 31; 80993; WOS:000220866800004; 23; http://hdl.handle.net/10722/70153

Availability: https://doi.org/10.1142/S0219633603000355
http://hdl.handle.net/10722/70153

Authors: Wang, DQ, Phillips, DL, Zhao, C

Subject Terms: Cyclopropanation, Radical, Zinc, Density functional theory calculations, Carbenoid

Relation: Journal of Theoretical and Computational Chemistry; Journal of Theoretical and Computational Chemistry, 2003, v. 2 n. 3, p. 357-369; 369; 92596; WOS:000220867200005; http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0219-6336&volume=2&issue=3&spage=357&epage=369&date=2003&atitle=Density+functional+study+of+selected+mono-zinc+and+gem-dizinc+radical+carbenoid+cyclopropanation+reactions:+observation+of+an+efficient+radical+zinc+carbenoid+cyclopropanation+reaction+and+the+influence+of+the+leaving+group+on+ring+closure+; 357; http://hdl.handle.net/10722/69843

Availability: https://doi.org/10.1142/S0219633603000549
http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0219-6336&volume=2&issue=3&spage=357&epage=369&date=2003&atitle=Density+functional+study+of+selected+mono-zinc+and+gem-dizinc+radical+carbenoid+cyclopropanation+reactions:+observation+of+an+efficient+radical+zinc+carbenoid+cyclopropanation+reaction+and+the+influence+of+the+leaving+group+on+ring+closure+
http://hdl.handle.net/10722/69843

Authors: Tsang, CW, Ma, NL, Siu, FM, Wong, CHS

Subject Terms: Density Functional Theory, Potassium Ion, Metal-Ligand Interaction, Glycine, Electrostatic Interaction

Relation: Journal of Molecular Structure: THEOCHEM; http://www.scopus.com/mlt/select.url?eid=2-s2.0-0037178502&selection=ref&src=s&origin=recordpage; Journal Of Molecular Structure: Theochem, 2002, v. 588, p. 9-16; 16; WOS:000177068900002; eid_2-s2.0-0037178502; http://hdl.handle.net/10722/167768; 588

Availability: https://doi.org/10.1016/S0166-1280(02)00083-0
http://hdl.handle.net/10722/167768