Hans Agren

Hans Agren

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Hans Agren

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Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling.

J Phys Chem Lett 2019 Oct 17:6701-6705. Epub 2019 Oct 17.

Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health , KTH Royal Institute of Technology , 10691 Stockholm , Sweden.

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http://dx.doi.org/10.1021/acs.jpclett.9b02815DOI Listing
October 2019

Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes.

J Chem Inf Model 2019 Sep 10;59(9):3910-3918. Epub 2019 Sep 10.

Department of Theoretical Chemistry and Biology , KTH Royal Institute of Technology, AlbaNova University Center , Stockholm 10691 , Sweden.

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http://dx.doi.org/10.1021/acs.jcim.9b00523DOI Listing
September 2019

Microlens array enhanced upconversion luminescence at low excitation irradiance.

Nanoscale 2019 Aug 17;11(29):14070-14078. Epub 2019 Jul 17.

Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Stockholm, Sweden. and School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, P.R. China. and College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, P.R. China.

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http://dx.doi.org/10.1039/c9nr03105gDOI Listing
August 2019

Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging.

Eur J Nucl Med Mol Imaging 2019 Jun 27;46(6):1369-1382. Epub 2019 Mar 27.

Department of Neurobiology, Care Sciences and Society, Center for Alzheimer Research, Division of Clinical Geriatrics, Karolinska Institutet, Stockholm, Sweden.

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http://link.springer.com/10.1007/s00259-019-04305-8
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http://dx.doi.org/10.1007/s00259-019-04305-8DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6486902PMC
June 2019

pH-dependent X-ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution.

J Phys Chem B 2019 May 22;123(17):3776-3785. Epub 2019 Apr 22.

Department of Applied Physics, Institute of Physics "Gleb Wataghin" , University of Campinas , 13.083-859 Campinas , SP , Brazil.

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http://dx.doi.org/10.1021/acs.jpcb.9b00866DOI Listing
May 2019

Skeletal Rearrangement of Twisted Thia-Norhexaphyrin: Multiply Annulated Polypyrrolic Aromatic Macrocycles.

Angew Chem Int Ed Engl 2019 Apr 28;58(18):5925-5929. Epub 2019 Mar 28.

Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Feringa Nobel Prize Scientist Joint Research Center, School of Chemistry and Molecular Engineering, East China University of Science & Technology, 130 Meilong Road, Shanghai, 200237, P. R. China.

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http://dx.doi.org/10.1002/anie.201900010DOI Listing
April 2019

Regioselectively Halogenated Expanded Porphyrinoids as Building Blocks for Constructing Porphyrin-Porphyrinoid Heterodyads with Tunable Energy Transfer.

J Am Chem Soc 2019 Apr 19;141(13):5294-5302. Epub 2019 Mar 19.

Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Feringa Nobel Prize Scientist Joint Research Center, School of Chemistry and Molecular Engineering , East China University of Science & Technology , 130 Meilong Road , Shanghai 200237 , China.

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https://pubs.acs.org/doi/10.1021/jacs.8b13148
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http://dx.doi.org/10.1021/jacs.8b13148DOI Listing
April 2019

Effect of Familial Mutations on the Interconversion of α-Helix to β-Sheet Structures in an Amyloid-Forming Peptide: Insight from Umbrella Sampling Simulations.

ACS Chem Neurosci 2019 03 14;10(3):1347-1354. Epub 2019 Jan 14.

Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, AlbaNova University Center , Royal Institute of Technology (KTH) , S-106 91 Stockholm , Sweden.

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http://dx.doi.org/10.1021/acschemneuro.8b00425DOI Listing
March 2019

Free Energy Profile for Penetration of Pittsburgh Compound-B into the Amyloid β Fibril.

ACS Chem Neurosci 2019 03 11;10(3):1783-1790. Epub 2019 Feb 11.

Department of Theoretical Chemistry and Biology , Royal Institute of Technology (KTH) , AlbaNova University Center , S-106 91 Stockholm , Sweden.

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http://dx.doi.org/10.1021/acschemneuro.8b00662DOI Listing
March 2019

Crystal Multi-Conformational Control Through Deformable Carbon-Sulfur Bond for Singlet-Triplet Emissive Tuning.

Angew Chem Int Ed Engl 2019 Mar 6;58(13):4328-4333. Epub 2019 Mar 6.

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai, 200438, China.

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http://dx.doi.org/10.1002/anie.201900703DOI Listing
March 2019

On the decay time of upconversion luminescence.

Nanoscale 2019 Mar;11(11):4959-4969

Department of Applied Physics, KTH Royal Institute of Technology, S-10691, Stockholm, Sweden.

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http://dx.doi.org/10.1039/c8nr10332aDOI Listing
March 2019

Mechanism for the Extremely Efficient Sensitization of YbLuminescence in CsPbCl Nanocrystals.

J Phys Chem Lett 2019 Feb 17;10(3):487-492. Epub 2019 Jan 17.

Department of Theoretical Chemistry and Biology School of Engineering Sciences in Chemistry, Biotechnology and Health , Royal Institute of Technology , Stockholm 10691 , Sweden.

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http://pubs.acs.org/doi/10.1021/acs.jpclett.8b03406
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http://dx.doi.org/10.1021/acs.jpclett.8b03406DOI Listing
February 2019

Multiply Wrapped Porphyrin Dyes with a Phenothiazine Donor: A High Efficiency of 11.7% Achieved through a Synergetic Coadsorption and Cosensitization Approach.

ACS Appl Mater Interfaces 2019 Feb 28;11(5):5046-5054. Epub 2019 Jan 28.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, School of Chemistry and Molecular Engineering , East China University of Science & Technology , Shanghai 200237 , P. R. China.

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http://dx.doi.org/10.1021/acsami.8b19077DOI Listing
February 2019

A three-dimensional ratiometric sensing strategy on unimolecular fluorescence-thermally activated delayed fluorescence dual emission.

Nat Commun 2019 02 13;10(1):731. Epub 2019 Feb 13.

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai, 200438, China.

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http://dx.doi.org/10.1038/s41467-019-08684-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6374486PMC
February 2019

Mechanistic Insight into the Binding Profile of DCVJ and α-Synuclein Fibril Revealed by Multiscale Simulations.

ACS Chem Neurosci 2019 01 17;10(1):610-617. Epub 2018 Oct 17.

Department of Theoretical Chemistry and Biology , Royal Institute of Technology (KTH) , AlbaNova University Center , S-106 91 Stockholm , Sweden.

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http://pubs.acs.org/doi/10.1021/acschemneuro.8b00465
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http://dx.doi.org/10.1021/acschemneuro.8b00465DOI Listing
January 2019

Fast upconversion super-resolution microscopy with 10 μs per pixel dwell times.

Nanoscale 2019 Jan;11(4):1563-1569

Centre for Optical and Electromagnetic Research, South China Academy of Advanced Optoelectronics, South China Normal University, 510006 Guangzhou, China.

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http://dx.doi.org/10.1039/c8nr08986hDOI Listing
January 2019

Decomposition of molecular properties.

Phys Chem Chem Phys 2019 Jan;21(5):2251-2270

KTH Royal Institute of Technology, School of Engineering Sciences in Chemistry, Biotechnology and Health, Department of Theoretical Chemistry and Biology, SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1039/c8cp04340jDOI Listing
January 2019

Highly Controllable Synthesis and DFT Calculations of Double/Triple-Halide CsPbX₃ (X = Cl, Br, I) Perovskite Quantum Dots: Application to Light-Emitting Diodes.

Nanomaterials (Basel) 2019 Jan 30;9(2). Epub 2019 Jan 30.

School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150090, China.

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http://dx.doi.org/10.3390/nano9020172DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6409765PMC
January 2019

Overtone Vibrational Transition-Induced Lanthanide Excited-State Quenching in Yb/Er-Doped Upconversion Nanocrystals.

ACS Nano 2018 11;12(11):10572-10575

Department of Theoretical Chemistry and Biology , KTH Royal Institute of Technology , Roslagstullsbacken 15 , SE-106 91 Stockholm , Sweden.

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http://dx.doi.org/10.1021/acsnano.8b05095DOI Listing
November 2018

Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement.

J Phys Chem B 2018 10 12;122(42):9654-9664. Epub 2018 Oct 12.

Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, AlbaNova University Center , Royal Institute of Technology (KTH) , Stockholm S-106 91 , Sweden.

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http://dx.doi.org/10.1021/acs.jpcb.8b07917DOI Listing
October 2018

Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils.

Phys Chem Chem Phys 2018 Aug;20(31):20334-20339

Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, S-106 91, Stockholm, Sweden.

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http://dx.doi.org/10.1039/c8cp03274bDOI Listing
August 2018

Near infrared harvesting dye-sensitized solar cells enabled by rare-earth upconversion materials.

Dalton Trans 2018 Jul;47(26):8526-8537

MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering & Key Laboratory of Micro-systems and Micro-structures, Ministry of Education, Harbin Institute of Technology, 150001 Harbin, People's Republic of China.

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http://dx.doi.org/10.1039/c7dt04461eDOI Listing
July 2018

Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling.

ACS Chem Neurosci 2018 07 2;9(7):1757-1767. Epub 2018 May 2.

Division of Theoretical Chemistry and Biology, School of Biotechnology , Royal Institute of Technology (KTH) , AlbaNova University Center, S-106 91 Stockholm , Sweden.

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http://dx.doi.org/10.1021/acschemneuro.8b00093DOI Listing
July 2018

Divalent Pseudorotaxane with Polarized Plug-Socket and Padlock Functions.

Org Lett 2018 03 28;20(6):1487-1490. Epub 2018 Feb 28.

Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Feringa Nobel Prize Scientist Joint Research Center, School of Chemistry and Molecular Engineering , East China University of Science & Technology , 130 Meilong Road , Shanghai 200237 , China.

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http://dx.doi.org/10.1021/acs.orglett.7b03867DOI Listing
March 2018

One-step solvothermal synthesis of high-emissive amphiphilic carbon dots rigidity derivation.

Chem Sci 2018 Feb 12;9(5):1323-1329. Epub 2017 Dec 12.

State Key Laboratory of Molecular Engineering of Polymers , Department of Macromolecular Science , Fudan University , Shanghai 200433 , China . Email:

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http://dx.doi.org/10.1039/c7sc04607cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5887100PMC
February 2018

Effect of Alzheimer Familial Chromosomal Mutations on the Amyloid Fibril Interaction with Different PET Tracers: Insight from Molecular Modeling Studies.

ACS Chem Neurosci 2017 12 3;8(12):2655-2666. Epub 2017 Oct 3.

Division of Theoretical Chemistry and Biology, School of Biotechnology, AlbaNova University Center, Royal Institute of Technology (KTH) , S-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acschemneuro.7b00215DOI Listing
December 2017

Helicity Inversion of Supramolecular Hydrogels Induced by Achiral Substituents.

ACS Nano 2017 12 20;11(12):11880-11889. Epub 2017 Nov 20.

Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University , 21 Nanyang Link, 637371 Singapore.

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http://dx.doi.org/10.1021/acsnano.7b06097DOI Listing
December 2017

A protected excitation-energy reservoir for efficient upconversion luminescence.

Nanoscale 2017 Dec;10(1):250-259

Department of Biomedical Engineering, Faculty of Engineering, National University of Singapore, 4 Engineering Drive 3, 117583 Singapore.

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http://dx.doi.org/10.1039/c7nr06900fDOI Listing
December 2017

Efficient Solar Cells Based on Porphyrin Dyes with Flexible Chains Attached to the Auxiliary Benzothiadiazole Acceptor: Suppression of Dye Aggregation and the Effect of Distortion.

ACS Appl Mater Interfaces 2017 Oct 11;9(42):36875-36885. Epub 2017 Oct 11.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science & Technology , Shanghai 200237, P. R. China.

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http://dx.doi.org/10.1021/acsami.7b12066DOI Listing
October 2017

Achieving high-efficiency emission depletion nanoscopy by employing cross relaxation in upconversion nanoparticles.

Nat Commun 2017 10 20;8(1):1058. Epub 2017 Oct 20.

Centre for Optical and Electromagnetic Research, South China Academy of Advanced Optoelectronics, South China Normal University, 510006, Guangzhou, P.R. China.

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http://dx.doi.org/10.1038/s41467-017-01141-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5648820PMC
October 2017

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones.

Molecules 2017 Sep 30;22(10). Epub 2017 Sep 30.

Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, PL-50370 Wrocław, Poland.

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http://dx.doi.org/10.3390/molecules22101643DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151831PMC
September 2017

Local decomposition of imaginary polarizabilities and dispersion coefficients.

Phys Chem Chem Phys 2017 Aug;19(30):20241-20250

KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry and Biology, SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1039/c7cp02399eDOI Listing
August 2017

Dye-sensitized lanthanide-doped upconversion nanoparticles.

Chem Soc Rev 2017 Jul;46(14):4150-4167

MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering & Key Laboratory of Micro-systems and Micro-structures, Ministry of Education, Harbin Institute of Technology, 150001 Harbin, People's Republic of China.

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http://dx.doi.org/10.1039/c7cs00053gDOI Listing
July 2017

Selective Dual-Channel Imaging on Cyanostyryl-Modified Azulene Systems with Unimolecularly Tunable Visible-Near Infrared Luminescence.

Chemistry 2017 Jun 11;23(32):7642-7647. Epub 2017 May 11.

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai, 200433, China.

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http://dx.doi.org/10.1002/chem.201700947DOI Listing
June 2017

Far-Zone Resonant Energy Transfer in X-ray Photoemission as a Structure Determination Tool.

J Phys Chem Lett 2017 Jun 7;8(12):2730-2734. Epub 2017 Jun 7.

Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , S-106 91 Stockholm, Sweden.

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http://pubs.acs.org/doi/10.1021/acs.jpclett.7b00835
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http://dx.doi.org/10.1021/acs.jpclett.7b00835DOI Listing
June 2017

Long-term effects of Internet-delivered cognitive behavioral therapy for depression in primary care - the PRIM-NET controlled trial.

Scand J Prim Health Care 2017 Jun 6;35(2):126-136. Epub 2017 Jun 6.

a Department of Primary Health Care/Public Health and Community Medicine , Institute of Medicine, Sahlgrenska Academy, University of Gothenburg , Gothenburg , Sweden.

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http://dx.doi.org/10.1080/02813432.2017.1333299DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5499312PMC
June 2017

Theory and Calculation of the Phosphorescence Phenomenon.

Chem Rev 2017 May 7;117(9):6500-6537. Epub 2017 Apr 7.

Division of Theoretical Chemistry and Biology, Royal Institute of Technology , SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.chemrev.7b00060DOI Listing
May 2017

Enhancing dye-sensitized solar cell efficiency through broadband near-infrared upconverting nanoparticles.

Nanoscale 2017 May;9(20):6711-6715

MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering & Key Laboratory of Micro-systems and Micro-structures, Ministry of Education, Harbin Institute of Technology, 150001 Harbin, People's Republic of China.

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http://dx.doi.org/10.1039/c7nr01008gDOI Listing
May 2017

Propagation of the Allosteric Modulation Induced by Sodium in the δ-Opioid Receptor.

Chemistry 2017 Apr 20;23(19):4615-4624. Epub 2017 Mar 20.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, 106 91, Stockholm, Sweden.

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http://dx.doi.org/10.1002/chem.201605575DOI Listing
April 2017

Molecular stacking dependent phosphorescence-fluorescence dual emission in a single luminophore for self-recoverable mechanoconversion of multicolor luminescence.

Chem Commun (Camb) 2017 Feb;53(18):2661-2664

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China.

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http://dx.doi.org/10.1039/c6cc04901jDOI Listing
February 2017

Tuning for Visible Fluorescence and Near-Infrared Phosphorescence on a Unimolecular Mechanically Sensitive Platform via Adjustable CH-π Interaction.

ACS Appl Mater Interfaces 2017 Feb 20;9(4):3865-3872. Epub 2017 Jan 20.

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University , Shanghai 200433, China.

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http://dx.doi.org/10.1021/acsami.6b15939DOI Listing
February 2017

A core-multiple shell nanostructure enabling concurrent upconversion and quantum cutting for photon management.

Nanoscale 2017 Feb;9(5):1934-1941

Institute for Lasers, Photonics, and Biophotonics and Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.

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http://dx.doi.org/10.1039/c6nr09713hDOI Listing
February 2017

Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study.

J Mol Model 2017 Feb 4;23(2):55. Epub 2017 Feb 4.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, 10691, Stockholm, Sweden.

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http://link.springer.com/10.1007/s00894-017-3234-y
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http://dx.doi.org/10.1007/s00894-017-3234-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5306056PMC
February 2017

Two-photon absorption of BF-carrying compounds: insights from theory and experiment.

Phys Chem Chem Phys 2017 Feb;19(8):5705-5708

Faculty of Chemical Technology and Engineering, UTP University of Science and Technology, Seminaryjna 3, PL-85326 Bydgoszcz, Poland.

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http://dx.doi.org/10.1039/c7cp00063dDOI Listing
February 2017

Helical Self-Assembly-Induced Singlet-Triplet Emissive Switching in a Mechanically Sensitive System.

J Am Chem Soc 2017 01 10;139(2):785-791. Epub 2017 Jan 10.

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University , Shanghai 200433, China.

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http://dx.doi.org/10.1021/jacs.6b10550DOI Listing
January 2017

Phase angle encoded upconversion luminescent nanocrystals for multiplexing applications.

Nanoscale 2017 Jan;9(4):1676-1686

Department of Biomedical Engineering, Faculty of Engineering, National University of Singapore, 117583 Singapore, Singapore. and NUS Graduate School for Integrative Sciences and Engineering, National University of Singapore, 117456 Singapore, Singapore.

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http://dx.doi.org/10.1039/c6nr09349cDOI Listing
January 2017

Multistep Modeling Strategy To Improve the Binding Affinity Prediction of PET Tracers to Aβ: Case Study with Styrylbenzoxazole Derivatives.

ACS Chem Neurosci 2016 12 29;7(12):1698-1705. Epub 2016 Sep 29.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology , SE-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acschemneuro.6b00216DOI Listing
December 2016

Correction: Molecular stacking dependent phosphorescence-fluorescence dual emission in a single luminophore for self-recoverable mechanoconversion of multicolor luminescence.

Chem Commun (Camb) 2016 12;52(100):14500-14501

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China.

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http://dx.doi.org/10.1039/c6cc90540dDOI Listing
December 2016

Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution.

Small 2016 Nov 27;12(44):6134-6143. Epub 2016 Sep 27.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, SE-106 91, Stockholm, Sweden.

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http://dx.doi.org/10.1002/smll.201602275DOI Listing
November 2016

Multicolor Photoluminescence Including White-Light Emission by a Single Host-Guest Complex.

J Am Chem Soc 2016 Oct 6;138(41):13541-13550. Epub 2016 Oct 6.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, College of Chemistry and Molecular Engineering, East China University of Science and Technology , Meilong Road 130, Shanghai 200237, P. R. China.

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http://dx.doi.org/10.1021/jacs.6b04776DOI Listing
October 2016

Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches.

Org Lett 2016 10 22;18(19):5046-5049. Epub 2016 Sep 22.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science and Technology , Shanghai 200237, China.

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http://dx.doi.org/10.1021/acs.orglett.6b02495DOI Listing
October 2016

Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters.

Phys Chem Chem Phys 2016 Oct;18(40):28040-28051

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, 10691 Stockholm, Sweden.

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http://dx.doi.org/10.1039/c6cp03060bDOI Listing
October 2016

Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the α7 nicotinic acetylcholine receptor.

Phys Chem Chem Phys 2016 Oct;18(40):28003-28009

Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology (KTH), AlbaNova University Center, S-106 91, Stockholm, Sweden.

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http://dx.doi.org/10.1039/c6cp02278bDOI Listing
October 2016

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption.

J Phys Chem B 2016 09 16;120(34):9067-75. Epub 2016 Aug 16.

Division of Chemical Physics, Department of Physics, Stockholm University , SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpcb.6b04949DOI Listing
September 2016

The Culprit Is in the Cave: The Core Sites Explain the Binding Profiles of Amyloid-Specific Tracers.

J Phys Chem Lett 2016 Sep 12;7(17):3313-21. Epub 2016 Aug 12.

Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology (KTH) , AlbaNova University Center, S-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpclett.6b01586DOI Listing
September 2016

Nanostructured Solar Cells.

Nanomaterials (Basel) 2016 Aug 9;6(8). Epub 2016 Aug 9.

Division of Theoretical Chemistry and Biology, School of Biology, Royal Institute of Technology, SE-10609 Stocholm, Sweden.

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http://dx.doi.org/10.3390/nano6080145DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5224626PMC
August 2016

Enhanced Photocurrent Density by Spin-Coated NiO Photocathodes for N-Annulated Perylene-Based p-Type Dye-Sensitized Solar Cells.

ACS Appl Mater Interfaces 2016 Aug 25;8(30):19393-401. Epub 2016 Jul 25.

Key Laboratory for Advanced Materials, Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science & Technology , 130 Meilong Road, Shanghai, 200237, PR China.

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http://dx.doi.org/10.1021/acsami.6b04007DOI Listing
August 2016

Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach.

J Chem Theory Comput 2016 Jul 8;12(7):3325-39. Epub 2016 Jun 8.

Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology , Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jctc.6b00283DOI Listing
July 2016

Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations.

Nanoscale 2016 Jul 15;8(26):12929-38. Epub 2016 Jun 15.

CNR-ICCOM, Institute of Chemistry of Organometallic Compounds, via G. Moruzzi 1, I-56124 Pisa, Italy.

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July 2016

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments.

J Chem Theory Comput 2016 Jun 11;12(6):2661-7. Epub 2016 May 11.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology , SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jctc.6b00255DOI Listing
June 2016

A Polarization Propagator for Nonlinear X-ray Spectroscopies.

J Phys Chem Lett 2016 06 16;7(11):1991-5. Epub 2016 May 16.

Department of Physics, Chemistry and Biology, Linköping University , SE-581 83 Linköping, Sweden.

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http://dx.doi.org/10.1021/acs.jpclett.6b00750DOI Listing
June 2016

First Hyperpolarizability of Collagen Using the Point Dipole Approximation.

J Phys Chem Lett 2016 Jun 24;7(11):2132-8. Epub 2016 May 24.

School of Biotechnology, Division of Theoretical Chemistry and Biology, KTH Royal Institute of Technology , SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpclett.6b00721DOI Listing
June 2016

Improving the Photocurrent in Quantum-Dot-Sensitized Solar Cells by Employing Alloy PbCdS Quantum Dots as Photosensitizers.

Nanomaterials (Basel) 2016 May 25;6(6). Epub 2016 May 25.

Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, 10691 Stockholm, Sweden.

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http://dx.doi.org/10.3390/nano6060097DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5302620PMC
May 2016

Modeling Rayleigh Scattering of Aerosol Particles.

J Phys Chem B 2016 05 27;120(18):4296-301. Epub 2016 Apr 27.

School of Biotechnology, Division of Theoretical Chemistry and Biology, KTH Royal Institute of Technology , SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpcb.6b02278DOI Listing
May 2016

A High Affinity Red Fluorescence and Colorimetric Probe for Amyloid β Aggregates.

Sci Rep 2016 Apr 1;6:23668. Epub 2016 Apr 1.

Bioorganic Chemistry Laboratory, New Chemistry Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bengaluru 560064, Karnataka, India.

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http://dx.doi.org/10.1038/srep23668DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4817056PMC
April 2016

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex.

J Phys Chem B 2016 Mar 17;120(9):2323-32. Epub 2016 Feb 17.

Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , SE-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpcb.5b09726DOI Listing
March 2016

Hyperpolarizabilities of extended molecular mechanical systems.

Phys Chem Chem Phys 2016 Mar;18(12):8710-22

KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry and Biology, SE-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1039/c5cp06688cDOI Listing
March 2016

Morphology Tuning of Self-Assembled Perylene Monoimide from Nanoparticles to Colloidosomes with Enhanced Excimeric NIR Emission for Bioimaging.

ACS Appl Mater Interfaces 2016 Jan 13;8(3):2336-47. Epub 2016 Jan 13.

Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University , 21 Nanyang Link, Singapore 637371.

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http://dx.doi.org/10.1021/acsami.5b11411DOI Listing
January 2016

Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics.

J Phys Chem Lett 2016 Jan 6;7(2):272-6. Epub 2016 Jan 6.

Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , SE-10044 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpclett.5b02769DOI Listing
January 2016

Pyrimidine-2-carboxylic Acid as an Electron-Accepting and Anchoring Group for Dye-Sensitized Solar Cells.

ACS Appl Mater Interfaces 2015 Dec 23;7(48):26355-9. Epub 2015 Nov 23.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science & Technology , 130 Meilong Road, Shanghai 200237, P. R. China.

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http://dx.doi.org/10.1021/acsami.5b07690DOI Listing
December 2015

Porphyrins Containing a Triphenylamine Donor and up to Eight Alkoxy Chains for Dye-Sensitized Solar Cells: A High Efficiency of 10.9%.

ACS Appl Mater Interfaces 2015 Dec 8;7(50):27976-85. Epub 2015 Dec 8.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science & Technology , Shanghai 200237, People's Republic of China.

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http://dx.doi.org/10.1021/acsami.5b10624DOI Listing
December 2015

Host-Guest Interaction-Mediated Construction of Hydrogels and Nanovesicles for Drug Delivery.

Small 2015 Nov 1;11(44):5901-6. Epub 2015 Oct 1.

Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore, 637371.

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http://dx.doi.org/10.1002/smll.201502222DOI Listing
November 2015

Energy-Cascaded Upconversion in an Organic Dye-Sensitized Core/Shell Fluoride Nanocrystal.

Nano Lett 2015 Nov 23;15(11):7400-7. Epub 2015 Oct 23.

Institute for Lasers, Photonics, and Biophotonics, University at Buffalo, State University of New York , Buffalo, New York 14260, United States.

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http://dx.doi.org/10.1021/acs.nanolett.5b02830DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4915588PMC
November 2015

1157 Academic dissertations in psychiatry in Sweden 1858-2012.

Acta Psychiatr Scand 2015 Oct 7;132(4):316-7. Epub 2015 May 7.

Karolinska Institute, Stockholm, Sweden.

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http://dx.doi.org/10.1111/acps.12434DOI Listing
October 2015

Systematic Investigations on the Roles of the Electron Acceptor and Neighboring Ethynylene Moiety in Porphyrins for Dye-Sensitized Solar Cells.

ACS Appl Mater Interfaces 2015 Oct 23;7(39):21956-65. Epub 2015 Sep 23.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science & Technology , Shanghai 200237, P. R. China.

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http://dx.doi.org/10.1021/acsami.5b06610DOI Listing
October 2015

Synthesis of a Neo-Confused Octaphyrin and the Formation of Its Mononuclear Complexes.

Org Lett 2015 Oct;17(19):4806-9

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology , Shanghai 200237, P. R. China.

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http://dx.doi.org/10.1021/acs.orglett.5b02363DOI Listing
October 2015

Investigation of the Binding Profiles of AZD2184 and Thioflavin T with Amyloid-β(1-42) Fibril by Molecular Docking and Molecular Dynamics Methods.

J Phys Chem B 2015 Sep 24;119(35):11560-7. Epub 2015 Aug 24.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology , SE-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpcb.5b05964DOI Listing
September 2015

Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations.

J Chem Theory Comput 2015 Sep 4;11(9):4182-8. Epub 2015 Aug 4.

Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology , SE-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jctc.5b00538DOI Listing
September 2015

Photochromic Diarylethenes with Heterocyclic Aromatic Rings: Correlation between Thermal Bistability and Geometrical Characters of Transition States.

J Phys Chem A 2015 Aug 18;119(34):9140-7. Epub 2015 Aug 18.

Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology , SE-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1021/acs.jpca.5b04268DOI Listing
August 2015

A theoretical study on the molecular determinants of the affibody protein Z(Aβ3) bound to an amyloid β peptide.

Phys Chem Chem Phys 2015 Jul;17(26):16886-93

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, S-106 91 Stockholm, Sweden.

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http://dx.doi.org/10.1039/c5cp00615eDOI Listing
July 2015

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline.

J Comput Chem 2015 Jun 31;36(15):1124-31. Epub 2015 Mar 31.

Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, PL-50370, Wrocław, Poland; Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, SE-10691, Stockholm, Sweden.

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http://dx.doi.org/10.1002/jcc.23903DOI Listing
June 2015

Frequency-dependent force fields for QMMM calculations.

Phys Chem Chem Phys 2015 Mar;17(12):7800-12

KTH Royal Institute of Technology, School of Biotechnology, Division of Theoretical Chemistry and Biology, SE-106 91 Stockholm, Sweden.

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http://xlink.rsc.org/?DOI=C4CP05411C
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March 2015

Surface-Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations.

J Phys Chem Lett 2015 Mar 16;6(5):807-11. Epub 2015 Feb 16.

#Institute of Physics "Gleb Wataghin", University of Campinas (Unicamp), 13083-859 Campinas, São Paulo, Brazil.

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http://dx.doi.org/10.1021/acs.jpclett.5b00131DOI Listing
March 2015

Origin of ion selectivity at the air/water interface.

Phys Chem Chem Phys 2015 Feb;17(6):4311-8

Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden.

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http://dx.doi.org/10.1039/c4cp03338hDOI Listing
February 2015

Comparative study on pyrido[3,4-b]pyrazine-based sensitizers by tuning bulky donors for dye-sensitized solar cells.

ACS Appl Mater Interfaces 2015 Feb 23;7(4):2760-71. Epub 2015 Jan 23.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology , Shanghai 200237, People's Republic of China.

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http://dx.doi.org/10.1021/am507824hDOI Listing
February 2015

Markers of glutamate signaling in cerebrospinal fluid and serum from patients with bipolar disorder and healthy controls.

Eur Neuropsychopharmacol 2015 Jan 13;25(1):133-40. Epub 2014 Nov 13.

Institute of Neuroscience and Physiology, Section of Psychiatry and Neurochemistry, University of Gothenburg, Sweden; Department of Medical Epidemiology and Biostatistics, Karolinska Institutet, Stockholm, Sweden.

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http://dx.doi.org/10.1016/j.euroneuro.2014.11.001DOI Listing
January 2015

One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.

J Phys Chem B 2015 Jan 9;119(4):1515-22. Epub 2015 Jan 9.

Institute of Physical and Theoretical Chemistry, Wrocław University of Technology , Wyb. Wyspiańskiego 27, PL-50-370 Wrocław, Poland.

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http://pubs.acs.org/doi/10.1021/jp5071715
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January 2015

Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1.

Sci Rep 2015 Jan 28;5:8066. Epub 2015 Jan 28.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, S-106 91 Stockholm, Sweden.

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http://www.nature.com/articles/srep08066
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4308710PMC
January 2015

Microsecond Molecular Dynamics Simulations Provide Insight into the Allosteric Mechanism of the Gs Protein Uncoupling from the β2 Adrenergic Receptor.

J Phys Chem B 2014 Dec 12;118(51):14737-44. Epub 2014 Dec 12.

Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology , S-106 91 Stockholm, Sweden.

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http://pubs.acs.org/doi/abs/10.1021/jp506579a
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December 2014

Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles.

Org Lett 2014 Dec 8;16(24):6354-7. Epub 2014 Dec 8.

Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology , Shanghai 200237, P. R. China.

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http://dx.doi.org/10.1021/ol503132rDOI Listing
December 2014

Two-Photon Absorption of Metal-Assisted Chromophores.

J Chem Theory Comput 2014 Dec;10(12):5630-9

Division of Theoretical Chemistry & Biology, School of Biotechnology, KTH Royal Institute of Technology , SE-10691 Stockholm, Sweden.

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December 2014