List of PhD theses

PhD theses from our group can be found on this page: >> link to list of PhD theses >>

List of publications

The publications are currently ordered by title, yearwise. Click on the publication title to get more information about it.

1.

Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids A. Rizzo and H. Ågren Phys. Chem. Chem. Phys., 15, 1198 (2013)

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2.

Active sites of Pd-doped Flat and Stepped Cu(111) surfaces for H2 Dissociation in Heterogeneous Catalytic Hydrogenation Q. Fu and Y. Luo , ACS Catal., 3 (2013) 1245

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3.

Amyloid Fibril Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe N. Arul Murugan, J.M. Olsen, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. Letters, 4(1), 70 (2013) DOI: 10.1021/jz3018557

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4.

Density Functional Theory Study on the Adsorption and Decomposition of the Formic Acid Catalyzed by Highly Active Mushroom-like Au@Pd@Pt Tri-Metallic Nanoparticles S. Duan, Y.F. Ji, P. P. Fang, Y.-X. Chen, X. Xu, Y. Luo and Z.Q. Tian , PCCP, 15 (2013) 4625

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5.

Different structures give similar vibrational spectra: The case of OH- in aqueous solution P. Mitev, P. Bopp, J. Petreska, K. Coutinho, H. Ågren, L. Pejov and K. Hermansson J. Chem. Phys. 138, 064503 (2013)

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6.

Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation A.R. Pavankumar, R. Kayathri, N. Arul Murugan, Q. Zhang, V. Srivastava, C. Okoli, V. Bulone, G.K. Rajarao and H. Ågren Jounal of Biomolecular Structure and Dynamics, 00, 000 (2013)

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7.

Dioxygen spectra and bioactivation B.F. Minaev, N. Arul Murugan and H. Ågren Int. J. Quant. Chem. 00, 000 (2013) DOI: 10.1002/qua.24390

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8.

First Principles Study of O2 Adsorption on Reduced Rutile TiO2-(110) Surface Under UV Illumination and Its Role on CO Oxidation Y.F. Ji, B. Wang and Y. Luo J. Phys. Chem. C, 117 (2013) 956

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9.

Hybrid density functional -- molecular mechanics calculations for core-electron binding energies of glycine in water solution J. Niskanen, N. Arul Murugan, Z. Rinkevicius, O. Vahtras, C. Li, S. Monti, V. Carravetta and H. Ågren Phys, Chem. Chem. Phys. 15, 244. (2013)

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10.

Identification of Free OH and its Implication on Structural Changes of Liquid Water K. Lin, X. Zhou, S.L. Liu and Y. Luo Chin. J. Chem. Phys., 26 (2013) 121

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11.

Identification of the Scaling Relations for Binary Noble Metal Nanoparticles, Q. Fu, X.R. Cao and Y. Luo , J. Phys. Chem. C, 117 (2013) 2849

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12.

Modification of the Anti-Cancer Drug Tamoxifen to Avoid CYP2D6 Polymorphism L. Gao, Y. Tu, H. Ågren and L. Eriksson Canad. J. Chem. 00, 000 (2013)

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13.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics K. Aidas, J.M. Olsen, J. Kongsted and H. Ågren J. Phys. Chem. B. 00. 000 (2013)

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14.

Photothermal-responsive [2]rotaxanes H. Yan, L.L. Zhu, X. Li, A. Kwok, X. Li, H. Ågren and Y.L. Zhao RSC Adv., 3, 2341 (2013)

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15.

Quantum Effects on Global Structure of Liquid Water K. Lin, N. Hu, X. Zhou, S.L. Liu and Y. Luo Chin. J. Chem. Phys., 26 (2013) 127

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16.

Role of Non-Condon Vibronic Coupling and Conformation Change on Two-Photon Absorption Spectra of Green Fluorescent Protein Y. J. Ai, G. J. Tian and Y. Luo , Mol. Phys. 00 (2013) 000

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17.

The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations V.A. Minaeva, B.F. Minaev, G.V. Baryshnikov, O.M. Romeyko and M. Pittelkow Vibrational Spectroscopy 65, 147 (2013)

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18.

Theoretical study on key factors in DNA sequencing with graphene nanopores L.J. Liang, P. Cui, Q. Wang, T. Wu, H. Ågren and Y. Tu RSC Adv. 3, 2445 (2013)

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19.

Theoretical study revealing the promotion of light absorbing carbon particles solubilization by natural surfactants in nanosized water droplets T. Hede, C. Leck, L. Sun, Y. Tu and H. Ågren Atmospheric Science Letters 00, 000 (2013)

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20.

Application of Bader's Atoms in Molecules Theory to the Description of Coordination Bonds in the Complex Compounds of Ca2+ and Mg2+ with Methylidene Rhodanine and Its Anion. G.V. Baryshnikov, B.F. Minaev, V.A. Minaeva, A.T. Podgornaya and H. Ågren Russian Journal of General Chemistry, 82, 1254 (2012)

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21.

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations. The case of Na+ in aqueous solution. K. Aidas, H. Ågren, J. Kongsted, A. Laaksonen and F. Mocci Phys. Chem. Chem. Phys. 15, 1621 (2012)

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22.

Characterization of Agonist Binding to His524 in the Estrogen Receptor α Ligand Binding Domain L. Gao, Y. Tu, H. Ågren and L. Eriksson J. Phys. Chem. B 416, 4823 (2012)

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23.

DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure G.V. Baryshnikov, B.F. Minaev, V.A. Minaeva, A.T. Baryshnikova and M. Pittelkow J. Molecular Structure 1026, 127 (2012)

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24.

Differences in first neighbor orientation behind the anomalies in the low and high density trans-1,2-dichloroethene liquid Muriel Rovira-Esteva, N. Arul Murugan, L.C. Pardo, S. Busch, J. Tamarit, G. J. Cuello and F.J. Bermejo J. Chem. Phys., 136, 124514 (2012)

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25.

Electronic transport through zigzag/armchair graphene nanoribbon heterojunctions. X.F. Li, L.L. Wang, K.Q. Chen and Y. Luo , J. Phys. Condensed Matter, 24 (2012) 095801

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26.

Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes V. A. Minaeva, B.F. Minaev, G.V. Baryshnikov, H. Ågren and M. Pittelkow Vibrational Spectroscopy, 156, 61 (2012)

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27.

Fabrication of Graphene Nanomesh and Improved Chemical Enhancement for Raman Spectroscopy, J. Liu, , H. Cai, X. Yu, K. Zhang, X. Li, J. Li, N. Pan, Q. Shi, Y. Luo and X.P. Wang , J. Phys. Chem. C, 116 (2012) 15741

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28.

Highly efficient and robust molecular ruthenium catalysts for water oxidation L. Duan, C.M. Graca-Araujo, M.S.G Ahlquist and L. Sun Proc. Nat. Acad. Sci. 109 (2012) 15584 DOI: 10.1073/pnas.1118347109

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29.

How crucial are finite-temperature and solvent effects on structure and absorption spectra of Si10? N. Arul Murugan, I. Dasgupta, A. Chakraborty, N. Ganguli, J. Kongsted and H. Ågren J. Phys. Chem.C. 116(50), 26618 (2012) DOI: 10.1021/jp308737u

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30.

Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature S. Duan, X. Xu, Z.Q.Tian and Y. Luo Phys. Rev. B, 86 (2012) 045450

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31.

Hyper Raman spectra calculated in a time-dependent Hartree–Fock method A. Mohammed, H. Ågren, M. Ringholm, A. Thorvaldsen and K. Ruud Mol. Phys., 110, 2315 (2012)

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32.

In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization Chuka Okoli, S. Selvaraj, N. Arul Murugan, A.R. Pavankumar, Hans Ågren and Gunaratna Kuttuva Rajarao Journal of Biomolecular Structure and Dynamics (2012) DOI: 10.1080/07391102.2012.726534

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33.

Modeling near edge fine structure X-ray spectra of the manganese catalytic site for water oxidation in photosystem II B. Brena, P.E.M. Siegbahn and H. Ågren J. Am. Chem. Soc., 134 (41) 17157 (2012)

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34.

Observation of Bunched Blinking from Individual CdSe/CdS and CdSe/ZnS Colloidal Quantum Dots H. Qin, X.J. Shang, Z. Ning, T. Fu, Z. Niu, H. Brismar, H. Ågren and Y. Fu J. Phys. Chem. C 116, 12786 (2012)

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35.

Observation of Photocatalytic Dissociation of Water on Terminal Ti Sites of TiO2(110)-1x1 Surface, S. Tan, H. Feng, Y.F. Ji, Y. Wang, J. Zhao, A. Zhao, B. Wang, Y. Luo, J.L. Yang and J. Hou , J. Am. Chem. Soc., 134 (2012) 9978

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36.

Pendant amine bases speed up proton transfers to metals by splitting the barriers Y. Wang, M. Wang, L. Sun and M.S.G. Ahlquist Chem. Commun. 48 (2012) 4450 DOI: 10.1039/C2CC00044J

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37.

Spectral Character of Intermediate State in Solid-State Photoarrangement of alpha-Santonin X. Chen, G. J. Tian, Z. Rinkevicius, O. Vahtras, Z. Cao, H. Ågren and Y. Luo Chem. Phys., 405 (2012) 40

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38.

The identification of 13 and 14 coordinated structures of first hydrated shell of [AuCl4]- acid aqueous solution by combination of MD and XANES Q. Ye, J. Zhou, T. Zhao, H. Zhao, W. Chu, Z. Sheng, X. Chen, A. Marcelli, Y. Luo and Z. Wu , J. Phys. Chem. B, 116 (2012) 7866

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39.

Theoretical Insights into the Charge Transport in Perylene Diimides Based n-type Organic Semiconductors, L. L. Lin, H. Gen, Y. Luo and Z.G. Shuai , Org. Electron.13 (2012) 2763

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40.

Theoretical studies on the photo-induced rearrangement mechanism of santonin X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren and Z. Cao , ChemPhysChem 13, 353-362 (2012)

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41.

Thermoelectric Properties of Hybrid Organic-Inorganic Superlattices J. Carrete, N. Mingo, G. J. Tian, H. Ågren, A. Baev and P. N. Prasad J. Phys. Chem. C 116, 10881 (2012)

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42.

The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution D. Silva, N. Arul Murugan, J. Kongsted, Z. Rinkevicius, S. Canuto and H. Ågren J. Phys. Chem. B, 116 (2012) 8169 DOI: 10.1021/jp3032034

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43.

Type-II colloidal quantum dots sensitized solar cells with a thiourea based organic redox couple Z. Ning, C. Yuan, H. Tian, Y. Fu, L. Li, L. Sun and H. Ågren J. Mater. Chem. 22, 6032 (2012)

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44.

Use of colloidal upconversion nanocrystals to energy relay solar cell light harvesting in the near infrared region C. Yuan, G. Chen, P.N. Prasad, T.Y. Ohulchansky, Z. Ning, H. Tian, L. Sun and H. Ågren J. Mat.Chem. 22, 16709 (2012)

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45.

Water Oxidation Catalysis: Influence of Anionic Ligands upon the Redox Properties and Catalytic Performance of Mononuclear Ruthenium Complexes L. Tong, Y. Wang, L. Duan, Y. Xue, X. Cheng, A. Fischer, M.S.G Ahlquist and L. Sun Inorganic Chemistry 51 (2012) 3388 DOI: 10.1021/ic201348u

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46.

A Density Functional Theory Approach to Mushroom-like Platinum Clusters on Palladium-Shell over Au Core Nanoparticles for High Electrocatalytic Activity S. Duan, P. Fang, F. Fan, I. Broadwell, F. Yang, D. Wu, B. Ren, C. Amatore, Y. Luo, X. Xu and Z.Q. Tian PCCP, 13 (2011) 5441

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47.

A first principles study on the dissociation and rotation processes of a single O2 molecule on the Pt(111) surface Q. Fu, J.-L. Yang and Y. Luo , J. Phys. Chem. C, 115 (2011) 6864.

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48.

A Molecular Dynamics Study of the Thermal Response of Crystalline Cellulose I beta Q. Zhang, V. Bulone, H. Ågren and Y. Tu CELLULOSE, 18, 207 (2011)

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49.

Conformational Effects Induced by Guest Encapsulation in an Enantiopure Water-Soluble Cryptophane A. Bouchet, T. Brotin, M. Linares, H. Ågren, D. Cavagnat and T. Buffeteau J. Org. Chem. 76, 1372 (2011)

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50.

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4] M. S. G. Ahlquist and P.-O. Norrby Angewandte Chemie International Edition, 2011, 50, 11794–11797 DOI: 10.1002/anie.201105928

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51.

Electronic structure and spectral properties of the triarylamine dithienosilole dyes for efficient organic solar cells B.F. Minaev, G.V. Baryshnikov and V.A. Minaeva Dyes and Pigments 92, 531 (2011)

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52.

Enantioselective Complexation of Chiral Propylene Oxide by an Enantiopure Water-Soluble Cryptophane A. Bouchet, T. Brotin, M. Linares, H. Ågren, D. Cavagnat and T. Buffeteau JOURNAL OF ORGANIC CHEMISTRY 76, 4178 (2011)

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53.

Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies Y. J. Ai, G.-L. Cui, Q. Fang, W.-H. Fang and Y. Luo Int. J. Quant. Chem. 111 (2011) 2366

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54.

Hierarchical Chiral Expression from the Nano- to Mesoscale in Synthetic Supramolecular Helical Fibers of a Nonamphiphilic C(3)-Symmetrical pi-Functional Molecule I. Danila, F. Riobe, F. Piron, J. Puigmarti-Luis, J.D. Wallis, M. Linares, H. Ågren, D. Beljonne, D.B. Amabilino and N. Avarvari J. Am. Chem. Soc 133, 8344 (2011)

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55.

Intense Visible and Near-Infrared Upconversion Photoluminescence in Colloidal LiYF(4):Er(3+) Nanocrystals under Excitation at 1490 nm G. Chen, T. Ohulchanskyy, A. Kachynski, H. Ågren and P.N. Prasad ACS NANO 5, 4981 (2011)

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56.

Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States, Y. J. Ai, G. J. Tian, R.Z. Liao, Q. Zhang, W.-H. Fang and Y. Luo , ChemPhysChem 12 (2011) 2899

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57.

IR, Raman and UV-vis spectra of the Ru(II) cyano complexes studied by DFT B. Minaev, V.Minaeva, G.Baryshnikov, M.Girtu and H.Ågren MOLECULAR SIMULATION 37, 670 (2011)

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58.

Molecular dynamics simulations of a branched tetradecasaccharide substrate in the active site of a xyloglucan endo-transglycosylase P. Mark, Q. Zhang, M. Czjzek, H. Brumer and H. Ågren Molecular Simulations 37, 1001 (2011)

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59.

Multidecker Bis(benzene)chromium: Opportunities for Design of Rigid and Highly Flexible Molecular Wires J. Jiang, J. Smith, Y. Luo, H. Grennberg and H. Ottosson , J. Phys. Chem. C, 115 (2011) 785

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60.

Organometallic Materials for Electroluminescent and Photovoltaic Devices B.F. Minaev, L. Xi, Z.J. Ning, H. Tian and H. Ågren Book Chapter in Organic Light Emitting Diode - Material, Process and Devices", INTECH Open Access Publisher, Editor A. Lazinica, 2011

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61.

Potential-induced Raman behavior of individual (R)-di-2-naphthylprolinol molecules on a Ag-modified Ag electrode Z. Luo, W. Yang, Y. Luo, A. Peng, Y. Ma, H. Fu, J.N. Yao and B. Loo , J. Raman Spectr., 42 (2011) 951

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62.

Pure Organic Redox Couple for Quantum-Dot-Sensitized Solar Cells Z. Ning, H. Tian, C. Yuan, Y. Fu, L. Sun and H. Ågren Chemistry - A European Journal, 17 (2011) 6330-6333 DOI: 10.1002/chem.201003527

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63.

Quantum rod sensitized solar cells Z. Ning, C. Yuan, H. Tian, P. Hedström, L. Sun and H. Ågren ChemSusChem, 4, 1741 (2011) DOI: 10.1002/cssc.201100582

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64.

Reactivity of NHC Au(I)–C σ-bonds with electrophiles. An investigation of their possible involvement in catalytic C–C bond formation M. T. Johnson, J. M. J. van Rensburg, M. Axelsson, M. S. G. Ahlquist and O. F. Wendt Chemical Science, 2011, 2, 2373–2377 DOI: 10.1039/C1SC00428J

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65.

Repair of DNA Dewar Photoproduct to (6-4) Photoproduct in (6-4) Photolyase Y. J. Ai, R. Liao, S. Chen, Y. Luo and W. Fang , J. Phys. Chem. B, 115 (2011) 10976

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66.

Role of surface ligands in optical properties of colloidal CdSe/CdS quantum dots Z. Ning, M. Molnár, Y. Chen, P. Friberg, L. Gan, H. Ågren and Y. Fu Phys. Chem. Chem. Phys., 13 (2011) 5848-5854 DOI: 10.1039/C0CP02688C

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67.

Role of the 3(π π*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies X. Chen, Z. Rinkevicius, Y. Luo, H. Ågren and Z.X. Cao J. Phys. Chem. A 115, (2011) 7815

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68.

Shortening scattering duration by detuning purifies Raman spectra of complex systems Y.P. Sun, Q.Miao, A.Mohammed, H.Agren and F.Gel'mukhanov Chem. Phys. Lett. 511, 16 (2011) DOI: 10.1016/j.cplett.2011.05.064

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69.

Solvent effect on dynamical TPA and optical limiting of BDMAS molecular media for nanosecond and femtosecond laser pulses Y. Zhou, Q. Miao, Y.-P. Sun, F. Gel'mukhanov and C.-K. Wang JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 44, 035103 (2011) DOI: 10.1088/0953-4075/44/3/035103

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70.

The adsorption of xyloglucan on cellulose: Effects of explicit water and side chain variation Q. Zhang, H. Brumer, H. Ågren and Y. Tu Carbohydrate Research 346, 2595 (2011)

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71.

Twisted π-System Chromophores for All-Optical Switching G.S. He, J. Zhu, A. Baev, M. Samoc, D.L. Frattarelli, N. Watanabe, A. Facchetti, H. Ågren, T.J. Marks and P.N. Prasad J. Am. Chem. Soc. 133, 6675 (2011)

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72.

Two-Photon Absorption Properties of Two-Dimensional π-Conjugated Chromophores: Combined Experimental and Theoretical Study K. Ohta, A. Slepkov, F. Hegmann, R. Tykwinski, L. Shirtcliff, M. Haley, P. Salek, F. Gel'mukhanov, H. Ågren, S. Yamada and K. Kamada J. Phys. Chem. A 115, 105 (2011) DOI: 10.1021/jp107044w

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73.

Understanding the influence of the guest-host interaction on the conformations of short peptides in the hydrophobic cavity: a computational study    W. Hua, L. Xu, Y. Luo and S. Li , ChemPhysChem 12 (2011) 1325.

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74.

Basis set dependence of the doubly hybrid XYG3 functional I. Y. Zhang, Y. Luo and X. Xu J. Chem. Phys., 133 (2010) 104105

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75.

Carbon-Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes M.J. Cheng, R.J. Nielsen, M. Ahlquist and W.A. Goddard III Organometallics 2010, Vol. 29, 2026-2033 DOI: 10.1021/om900881x

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76.

Core-valence double photoionisation of the CS2 molecule E. Andersson, J. Niskanen, L. Hedin, J.H.D. Eland, P. Linusson, L. Karlsson, J.-E. Rubensson, V. Carravetta, H. Ågren and R. Feifel J. Chem. Phys. 133, 094305 (2010)

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77.

Experimental and theoretical study of core-valence double photoionization of OCS J. Niskanen, V. Carravetta, O. Vahtras, H. Ågren, H. Aksela, E. Andersson, L. Hedin, P. Linusson, J.H.D. Eland, L. Karlsson, J.-E. Rubensson and R. Feifel Phys. Rev. A, 82, 043436 (2010)

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78.

Fluorescence and FTIR spectra analysis of some trans-A2B2- substituted di- and tetra-phenyl porphyrins C. Hirel, C. Andraud, C. Aronica, Y. Bretonniere, A. Mohammed, H. Ågren. B. Minaev, V. Minaeva, G. Baryshnikov, H.H. Lee, J. Duboisset and M. Lindgren Materials,4, 4446 (2010)

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79.

Importance of the Intramolecular-Hydrogen Bond on Photochemistry of Anionic Hydroquinone (FADH−) in DNA photolyase Y. J. Ai, F. Zhang, S.F. Chen, Y. Luo and W.-H. Fang J. Phys. Chem. Lett. 1 (2010) 743

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80.

Iridium catalyzed hydrogenation of CO2 under basic conditions-Mechanistic insight from theory M.S.G. Ahlquist Journal of Molecular Catalysis A-Chemical, 324 (2010) 3-8. DOI: 10.1016/j.molcata.2010.02.018

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81.

Mechanisms of the CO2 Insertion into (PCP) Palladium Allyl and Methyl sigma-Bonds. A Kinetic and Computational Study M.T. Johnson, R. Johansson, M.V. Kondrashov, G. Steyl, M.S.G. Ahlquist, A. Roodt and O.F. Wendt Organometallics, Vol. 29, 3521-3529 (2010) DOI: 10.1021/om100325v

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82.

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and non-polar solvents using hybrid QM/MM techniques N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. B, vol. 114, 13349–13357 (2010) DOI: 10.1021/jp1060717

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83.

Nonadiabatic Histidine Dissociation of Hexacoordinate Heme in Neuroglobin Protein F. Zhang, Y. J. Ai, Y. Luo and W.-H. Fang J. Phys. Chem. A, 114 (2010) 1980.

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84.

Nonlinear optical properties of quantum dot nano-composite materials studied by solid-state theory calculations Y. Fu and H. Ågren Book chapter in "Vademecum of Computational Chemistrty", Editor-in-Chief J. Leszczynski, World Scientific (2010)

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85.

Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials S. Duan, D. Y. Wu, X. Xu, Y. Luo and Z.Q. Tian J. Phys. Chem. C 114 (2010) 4051

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86.

The Conical Intersection Dominates the Generation of Tropospheric Hydroxyl Radicals from NO2 and H2O Q. Fang, J. Han, J.L. Jiang, X.B. Chen and W.-H. Fang J. Phys. Chem. A 114 (2010) 4601

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87.

Theoretical Studies on Photo-Isomerizations of (6-4) and Dewar Photolesions in DNA Y. J. Ai, R.Z. Liao, S. Chen, Y. Luo and W. -H. Fang J. Phys. Chem. B, 114 (2010) 14096

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88.

Trends in R–X Bond Dissociation Energies (R= Me, Et, i-Pr, t-Bu, X= H, Me, Cl, OH) I. Y. Zhang, J. Wu, Y. Luo and X. Xu J. Chem. Theo. Comput., 6 (2010) 1462

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89.

Ultrafast Deactivation Processes in the 2-Aminopyridine Dimer and the A-T Base Pair: Similarities and Differences Y. J. Ai, F. Zhang, G. Cui, Y. Luo and W.-H. Fang J. Chem. Phys., 133 (2010) 064302

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90.

Ultrasmall monodisperse NaYF4:Yb3+/Tm3+ nanocrystals with enhanced near-infrared to near-infrared upconversion photoluminescence G. Chen, T.T. Ohulchanskyy, R. Kumar, H. Ågren and P.N. Prasad ACS Nano, 4, 3163 (2010)

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91.

Wavelength-Dependent Photodissociation of Benzoic Acid Monomer in alpha C-O Fission Q. Fang and Y. J. Liu J. Phys. Chem. A 114 (2010) 680

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92.

Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profiles Approach Q. Zhang, Y. Tu, H. Tian, Z. He, Y. Zhao, F. Stoddart and H. Ågren J. Phys. Chem. B, 19, 6561 (2010)

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93.

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method I. Y. Zhang, J. Wu, Y. Luo and X. Xu J. Chem. Phys., 132 (2010) 194105

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94.

1,2-dichloro ethane in haloalkane dehalogenase protein and in water solvent: A case study of the confinement effect on structural and dynamical properties N. Arul Murugan and Hans Ågren J. Phys. Chem. B, 113, 2293 (2009)

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95.

A multi-dimensional microcanonical Monte Carlo study of S-0 -> T-1 intersystem crossing of isocyanic acid F. Zhang, W.-H. Fang, Y. Luo and R.Z. Liu Sci. China Ser. B - Chem., 52 (2009) 1885

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96.

Analysis of nasturtium TmNXG1 complexes by crystallography and molecular dynamics provides detailed insight into substrate recognition by family GH16 xyloglucan endo-transglycosylases and endo-hydrolases. Mark, P., Baumann, M.J., Eklöf, J., Gullfot, F., Michel, G., Kallas, Å., Teeri, T.T., Brumer, H. and Czjzek , M. Proteins, 75(4):820-36. (2009) DOI: 10.1002/prot.22291

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97.

Analytic ab initio calculations of Coherent anti-Stokes Raman Scattering (CARS) A. J. Thorvaldsen, L. Ferrighi, K. Ruud, H. Ågren, S. Coriani and P. Jørgensen Phys. Chem. Chem. Phys. 11, 2293 (2009)

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98.

Binary metal and semiconductor quantum dot metamaterials with negative optical dielectric constant and compensated loss for small volume waveguides, modulators and switches E. Ponizovskaya, L. Thylen, A. Bratkovsky and Y. Fu Appl. Phys. A, vol.95, p.1029-32, 2009

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99.

Density functional study on the mechanism of CO oxidation with activated water on O/Au(111) surface W.-H. Zhang, Z. Y. Li, Y. Luo and J.-L. Yang Chin. Sci. Bulli. 54 (2009) 1973

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100.

Effect of aromatic coupling on electronic transport in bimolecular junctions L. L. Lin, J.-C. Leng, X. N. Song, Z.-L. Li, Y. Luo and C.-K. Wang J. Phys. Chem. C, 113 (2009) 14474

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101.

First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface Q. Fu, J.-L. Yang and Y. Luo J. Chem. Phys. 131 (2009) 154703

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102.

How Graphene Is Cut upon Oxidation? Z.Y. Li, W.-H. Zhang, Y. Luo; J.-L. Yang, and J. G. Hou J. Am. Chem. Soc. (Communication) 131 (2009) 6320

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103.

Melatonin: Quantum-Chemical and Biochemical Investigation of Antioxidant Activity Zh. Velkov, Y. Velkov, B. Galunska, D. Paskalev and A. Tadjer European Journal of Medicinal Chemistry 44 (2009) 2834-2839 DOI: 10.1016/j.ejmech.2008.12.017

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104.

Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay F. Zhang, Y. J. Ai, Y. Luo and W.-H. Fang J. Chem. Phys. 130 (2009) 144315

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105.

Resonance enhanced Raman scattering from the complex electric-dipole polarizability: A theoretical study on N2 Abdelsalam Mohammed, Ågren and P. Norman Chem. Phys. Lett., 468, 119 (2009)

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106.

Role of Triplet States of Aryldiazonium Cations in the Meerwein Reaction B. F. Minaev and S. V. Bondarchuk Russian Journal of Applied Chemistry, 2009, Vol. 82, No. 5, pp. 840−845. DOI: 10.1134/S1070427209050176 Attached: Serg_09JPX.pdf

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107.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease N. Arul Murugan, P.C. Jha and Hans Ågren , Phys. Chem. Chem. Phys., 11, 6482 - 6489, (2009) DOI: 10.1039/b902816a

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108.

Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studies N. Arul Murugan and Ahmed Sayeed J. Chem. Phys. 130, 204514 (2009) DOI: 10.1063/1.3144878

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109.

Time-dependent density functional theory for resonant properties: Resonance enhanced Raman scattering from the complex electric-dipole polarizability A. Mohammed, H. Ågren and P. Norman Phys. Chem. Chem. Phys., 11, 4539 (2009)

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110.

A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF­COOH Y. Feng, Q. Zhang, W. Tan, D. Zhang, Y. Tu, H. Ågren and H. Tian Chem. Phys. Lett. 455, (2008) 256-260.

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111.

Density functional theory study of the stereoselectivity in small peptide-catalyzed intermolecular aldol reactions P. Hammar, A. Córdova and F. Himo Tetrahedron: Asymmetry Volume 19, Issue 13, 11 July 2008, Pages 1617-1621 DOI: 10.1016/j.tetasy.2008.06.014

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112.

Magnetic interactions in dehydrogenated Guanine-Cytosine base pair Seal, P., Jha, P. C., Ågren H. and Chakrabarti S. Chem. Phys. Letters, 465, 285 (2008).

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113.

Organocatalytic Asymmetric Hydrophosphination of α,β-Unsaturated Aldehydes: Development, Mechanism and DFT Calculations I. Ibrahem, P. Hammar, J. Vesley, R. Rios, L. Eriksson and A. Cordova Adv. Synth. Cat. Volume 350 Issue 11-12, Pages 1875 - 1884 (2008) DOI: 10.1002/adsc.200800277

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114.

Phosphoric Acid-Catalyzed Enantioselective Transfer Hydrogenation of Imines: a Density Functional Theory Study of Reaction Mechanism and Origins of Enantioselectivity T. Marcelli, P. Hammar and F. Himo Chem. Eur. J. Volume 14 Issue 28, Pages 8562 - 8571 (2008) DOI: 10.1002/chem.200800890

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115.

Reaction of Carboxylic Acids with Isocyanides: a Mechanistic DFT Study T. Marcelli and F. Himo Eur. J. Org. Chem. Volume 2008 Issue 28, Pages 4751 - 4754 DOI: 10.1002/ejoc.200800710

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116.

Static and dynamic polarizabilities of (CdSe)n (n=1-16) clusters Jha, P. C., Seal, P., Sen, S., Chakrabarti, S., Ågren and H. , Computational Materials Science, 44, 728 (2008).

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117.

Static first order hyperpolarizabilities of DNA base pair: A configuration Interaction Study, Seal, P, Jha, P. C. and Chakrabarti , S J. Molecular Structure (Theochem), 855 (1), 64 (2008).

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118.

Strong two--photon circular dichroism in helicenes: a theoretical investigation B. Jansik, A. Rizzo, H. Ågren and B. Champagne J. Theor. Chem. and Comp. 4, 457 (2008).

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119.

A quantum mechanical - electrodynamical approach to nonlinear properties: Application to optical power limiting with platinum-organic compounds A. Baev, P. Welinder, R. Erlandsson, J. Henriksson, P. Norman and H. Ågren , J. of Nonlinear Optical Physics & Materials, 16, 157 (2007)

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120.

Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study. Jansson, E, Jha, P. C. and Ågren , H Chemical Physics, 336, 91 (2007)

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121.

Density Functional Theory Study of the Cinchona Thiourea- Catalyzed Henry Reaction: Mechanism and Enantioselectivity P. Hammar, T. Marcelli, H. Hiemstra and F. Himo Adv. Synth. Catal. 2007, vol. 349, no. 17-18, pp. 2537–2548 DOI: 10.1002/adsc.200700367

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122.

Enantioselective Organocatalytic Hydrophosphination of α,β-Unsaturated Aldehydes I. Ibrahem, R. Rios, J. Vesely, P. Hammar, L. Eriksson, F. Himo and A. Córdova Angew. Chem. Int. Ed. 2007, 46, 4507 –4510 DOI: 10.1002/anie.200700916

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123.

Catalysed low temperature H2 release from nitrogen heterocycles A. Moores, M. Poyatos, Y. Luo and R. H. Crabtree New J. Chem. 30 (2006) 1675

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124.

Density functional study of triazole and thiadiazole systems as electron transporting materials. Jansson, E, Jha, P. C. and Ågren , H Chemical Physics, 330, 166 (2006)

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125.

Quantum Chemical Modeling of Enzyme Active Sites and Reaction Mechanisms F. Himo Theor. Chem. Acc. 116, 232-240 (2006)

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126.

Theoretical Study of the Methyl Transfer in Guanidinoacetate Methyltransferase. P. Velichkova and F. Himo J. Phys. Chem. B 110 (1), 16-19 (2006) Attached: GAMT-JPhysChemB.pdf

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127.

Triplet energies of π-conjugated polymers Jha P. C., Jansson, E. and Ågren , H Chem. Phys. Lett., 424, 23 (2006)

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128.

Catalytic Mechanism of Limonene Epoxide Hydrolase, a Theoretical Study. K. H. Hopmann, B. M. Hallberg and F. Himo J. Am. Chem. Soc., 127(41) 14339-14347 (2005)

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129.

C-C Bond Formation and Cleavage in Radical Enzymes, a Theoretical Perspective F. Himo Biochim. Biophys. Acta 1707, 24-33 (2005)

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130.

Copper(1)-Catalyzed Synthesis of Azoles, DFT Study Predicts Unprecedented Reactivity and Intermediates F. Himo, T. Lovell, R. Hilgraf, V.V. Rostovtsev, L. Noodleman, K.B. Sharpless and V.V. Fokin J. Am. Chem. Soc. 127, 210-216 (2005)

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131.

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Sałek, S. Coriani, D. J. D. Wilson, T. Helgaker and H. Ågren J. Chem. Phys, 122, 234314 (2005)

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132.

Methyl Transfer in Glycine N-Methyltransferase, a Theoretical Study. P. Velichkova and F. Himo J. Phys. Chem. B, 109, 8216, 2005. Attached: GNMT-JPhysChemB.pdf

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133.

Reaction Mechanism of Deoxyribonucleotidase: a Theoretical Study F. Himo, J.-D. Guo, A. Rinaldo-Matthis, Nordlund and P. J. Phys. Chem. B, 109, 20004-20008 (2005)

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134.

The Origin of Stereoselectivity in Primary Amino Acid Catalyzed Intermolecular Aldol Reactions A. Bassan, W. Zou, E. Reyes, F. Himo and A. Cordova Angew. Chem. Int. Ed., 44, 7028-7032 (2005)

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135.

Quantum Chemical Studies of Intermediates and Reaction Pathways in Enzymes and Catalytic Synthetic Systems L. Noodleman, T. Lovell, W.-G. Han, J. Li and F. Himo Chem. Rev., 104, 459-508 (2004)

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136.

Spin transition during H2O2 formation in the oxidative half-reaction of Copper Amine 0xidases R. Prabhakar, P.E.M. Siegbahn, B.F. Minaev and H. Ågren J. Phys. Chem. B, 108 (2004) 13882-13892

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137.

The Catalytic Mechanism of Pyruvate-Formate Lyase Revisited J.-D. Guo and F. Himo J. Phys. Chem. B 108, 15347-15354 (2004)

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138.

The Direct Catalytic Asymmetric Alpha-Aminooxylation Reaction, Development of Stereoselective Route to 1,2-Diols and 1,2-Amino Alcohols and Density Functional Calculations A. Cordova, H. Sunden, A. Bogevig, M. Johansson and F. Himo Chem. Eur. J. 10, 3673-3684 (2004)

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139.

A theoretical study of the dioxygen activation by glucose oxidase and by copper amine oxidase R. Prabhakar, P.E.M. Siegbahn and B.F. Minaev Biochim. et Biophys. Acta (BBA)- Bioenergetics, 1647: 173-178, 2003

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140.

DNA repair by spore photoproduct lyase: A density functional theory study J.-D. Guo, Y. Luo and F. Himo J. Phys. Chem. B 107, 11188 (2003).

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141.

Quantum Chemical Studies of Radical-Containing Enzymes F. Himo and P.E.M. Siegbahn Chem. Rev., 103, 2421-2456 (2003)

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142.

Theoretical Examination of Mg(2+)-Mediated Hydrolysis of a Phosphodiester Linkage as Proposed for the Hammerhead Ribozyme R.A. Torres, F. Himo, T.C. Bruice, L. Noodleman and T. Lovell J. Am. Chem. Soc., 125, 9861-9867 (2003)

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143.

Integral approximations for LCAO-SCF calculations O. Vahtras, J. Almlöf and M. Feyereisen Chem. Phys. Lett. \bf 213, 514 (1993)

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