المؤلفون: Linker, Gerrit-Jan, van Duijnen, Piet Th, Broer, Ria

المصدر: Linker , G-J , van Duijnen , P T & Broer , R 2020 , ' Understanding Trends in Molecular Bond Angles ' , Journal of Physical Chemistry A , vol. 124 , no. 7 , pp. 1306-1311 . https://doi.org/10.1021/acs.jpca.9b10248Test

مصطلحات موضوعية: ANO BASIS-SETS, ELECTRONIC-STRUCTURE, WAVE-FUNCTIONS, DENSITY, GEOMETRY, MODEL, POLARIZABILITY, POTENTIALS, DIHYDRIDES, DIHALIDES

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/ad5869bb-8c32-44ef-9a6f-26964e416933Test

الإتاحة: https://doi.org/10.1021/acs.jpca.9b10248Test
https://hdl.handle.net/11370/ad5869bb-8c32-44ef-9a6f-26964e416933Test
https://research.rug.nl/en/publications/ad5869bb-8c32-44ef-9a6f-26964e416933Test
https://pure.rug.nl/ws/files/128076204/acs.jpca.9b10248.pdfTest

المؤلفون: Linker, Gerrit-Jan, van Duijnen, Piet Th., van Loosdrecht, Paul H. M., Broer, Ria

المصدر: Linker , G-J , van Duijnen , P T , van Loosdrecht , P H M & Broer , R 2017 , ' The thermal metal-insulator phase transition in (EDO-TTF)(2)PF6 ' , Molecular Physics , vol. 115 , no. 17-18 , pp. 2180-2184 . https://doi.org/10.1080/00268976.2016.1263765Test

مصطلحات موضوعية: (EDO-TTF)(2)PF6, phase transition, Peierls, dimerising displacement, double well potential, MODEL, DYNAMICS, CHARGE

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/c7be1101-8f63-4c70-8b90-5d4a46d87641Test

الإتاحة: https://doi.org/10.1080/00268976.2016.1263765Test
https://hdl.handle.net/11370/c7be1101-8f63-4c70-8b90-5d4a46d87641Test
https://research.rug.nl/en/publications/c7be1101-8f63-4c70-8b90-5d4a46d87641Test
https://pure.rug.nl/ws/files/100376851/The_thermal_metal_insulator_phase_transition_in_EDO_TTF_2PF6.pdfTest

المؤلفون: Remko, Milan, Broer, Ria, Remkova, Anna, Van Duijnen, Piet Th.

المصدر: Remko , M , Broer , R , Remkova , A & Van Duijnen , P T 2017 , ' Structure and stability of complexes of agmatine with some functional receptor residues of proteins ' , Chemical Physics Letters , vol. 673 , pp. 44-49 . https://doi.org/10.1016/j.cplett.2017.02.006Test

مصطلحات موضوعية: Agmatine, Acidity, DFT, Interaction enthalpy and Gibbs energy, Solvent effect, PK(A)

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/bf82d5e2-6801-484f-88cb-4729e781b140Test

الإتاحة: https://doi.org/10.1016/j.cplett.2017.02.006Test
https://hdl.handle.net/11370/bf82d5e2-6801-484f-88cb-4729e781b140Test
https://research.rug.nl/en/publications/bf82d5e2-6801-484f-88cb-4729e781b140Test
https://pure.rug.nl/ws/files/99964283/1_s2.0_S0009261417301124_main.pdfTest

المؤلفون: Linker, Gerrit-Jan, van Duijnen, Piet Th., van Loosdrecht, Paul H. M., Broer, Ria

المصدر: Molecular Physics ; volume 115, issue 17-18, page 2180-2184 ; ISSN 0026-8976 1362-3028

الإتاحة: https://doi.org/10.1080/00268976.2016.1263765Test

المؤلفون: Remko, Milan, Broer, Ria, Remkova, Anna, van Duijnen , Piet Th.

المصدر: Remko , M , Broer , R , Remkova , A & van Duijnen , P T 2015 , ' How strong are Ca2+-heparin and Zn2+-heparin interactions? ' , Chemical Physics Letters , vol. 621 , pp. 12-17 . https://doi.org/10.1016/j.cplett.2014.12.018Test

مصطلحات موضوعية: GAMMA-CARBOXYGLUTAMIC ACID, DENSITY-FUNCTIONAL THEORY, HEPARIN-COFACTOR-II, METAL-IONS LI+, STRUCTURAL UNITS, BINDING-SITE, ENERGY, MODEL, ZN2+, CA2+

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/a14b1828-d424-467d-8ae4-032cc7904734Test

الإتاحة: https://doi.org/10.1016/j.cplett.2014.12.018Test
https://hdl.handle.net/11370/a14b1828-d424-467d-8ae4-032cc7904734Test
https://research.rug.nl/en/publications/a14b1828-d424-467d-8ae4-032cc7904734Test
https://pure.rug.nl/ws/files/83767901/How_strong_are_Ca2_heparin_and_Zn2_heparin_interactions.pdfTest

المؤلفون: Linker, Gerrit-Jan, van Duijnen , Piet Th., van Loosdrecht , Paul H. M., Broer, Ria

المصدر: Linker , G-J , van Duijnen , P T , van Loosdrecht , P H M & Broer , R 2015 , ' Theoretical study of the ground state of (EDO-TTF)(2)PF6 ' , Computational and Theoretical Chemistry , vol. 1069 , pp. 105-111 . https://doi.org/10.1016/j.comptc.2015.07.009Test

مصطلحات موضوعية: (EDO-TTF)(2)PF6, Ground state, Closed shell, Open shell, Ab initio, SINGLET BENZYNE THERMOCHEMISTRY, COPE REARRANGEMENT, STABILITY, CHEMISTRY, PACKAGE, CASPT2, METAL

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/1610e98d-2f42-4dfc-94e2-78dd153f092eTest

الإتاحة: https://doi.org/10.1016/j.comptc.2015.07.009Test
https://hdl.handle.net/11370/1610e98d-2f42-4dfc-94e2-78dd153f092eTest
https://research.rug.nl/en/publications/1610e98d-2f42-4dfc-94e2-78dd153f092eTest
https://pure.rug.nl/ws/files/86223948/Theoretical_study_of_the_ground_state_of_EDO_TTF_2_PF6.pdfTest

المؤلفون: Linker, Gerrit-Jan, van Loosdrecht , Paul H. M., van Duijnen , Piet Th., Broer, Ria

المصدر: Linker , G-J , van Loosdrecht , P H M , van Duijnen , P T & Broer , R 2015 , ' Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6 ' , PPCP : Physical Chemistry Chemical Physics , vol. 17 , no. 45 , pp. 30371-30377 . https://doi.org/10.1039/c5cp05187hTest

مصطلحات موضوعية: PHYSICAL-PROPERTIES, CONDUCTORS, TRANSITION, MODEL

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/cd088b75-179d-4907-810e-746ecb37c9a4Test

الإتاحة: https://doi.org/10.1039/c5cp05187hTest
https://hdl.handle.net/11370/cd088b75-179d-4907-810e-746ecb37c9a4Test
https://research.rug.nl/en/publications/cd088b75-179d-4907-810e-746ecb37c9a4Test
https://pure.rug.nl/ws/files/84877810/Periodic_Hartree_Fock_and_hybrid_density_functional_calculations_on_the_metallic.pdfTest

المؤلفون: van Duijnen, Piet Th, de Gier, Hilde D, Broer, Ria, Havenith, Remco

المصدر: CHEMICAL PHYSICS LETTERS ; ISSN: 0009-2614

مصطلحات موضوعية: Chemistry, ORGANIC SEMICONDUCTORS, SOLAR-CELLS, DENSITY-FUNCTIONAL THEORY, ATOMIC POLARIZABILITIES, MOLECULAR-CRYSTALS, DIPOLE INTERACTION, CONTINUUM MODEL, FORCE-FIELD, ENERGETICS, ENERGY

وصف الملف: application/pdf

العلاقة: https://biblio.ugent.be/publication/5782551Test; http://hdl.handle.net/1854/LU-5782551Test; http://dx.doi.org/10.1016/j.cplett.2014.10.003Test; https://biblio.ugent.be/publication/5782551/file/5782693Test

الإتاحة: https://doi.org/10.1016/j.cplett.2014.10.003Test
https://biblio.ugent.be/publication/5782551Test
http://hdl.handle.net/1854/LU-5782551Test
https://biblio.ugent.be/publication/5782551/file/5782693Test

المؤلفون: Remko, Milan, Van Duijnen, Piet Th., Broer, Ria

المصدر: Remko , M , Van Duijnen , P T & Broer , R 2010 , ' Molecular structure of basic oligomeric building units of heparan-sulfate glycosaminoglycans ' , Structural Chemistry , vol. 21 , no. 5 , pp. 965-976 . https://doi.org/10.1007/s11224-010-9633-7Test

مصطلحات موضوعية: Glycosaminoglycans, Dimers and pentamer, DFT, Molecular structure, Solvent effect, CONTINUUM SOLVATION MODELS, SPIN COUPLING-CONSTANT, ANTITHROMBIN-III, SOLUTION CONFORMATIONS, GAS-PHASE, DENSITY, PROTEINS, EXCHANGE, ENERGY, ROLES

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/f1f070ab-4ba8-4b4d-860c-46398d855f48Test

الإتاحة: https://doi.org/10.1007/s11224-010-9633-7Test
https://hdl.handle.net/11370/f1f070ab-4ba8-4b4d-860c-46398d855f48Test
https://research.rug.nl/en/publications/f1f070ab-4ba8-4b4d-860c-46398d855f48Test
https://pure.rug.nl/ws/files/6751894/2010StructChemRemkoSupp.pdfTest
https://pure.rug.nl/ws/files/6751895/2010StructChemRemko.pdfTest

المؤلفون: van Duijnen, Piet Th., Greene, Shannon N., Richards, Nigel G. J.

المصدر: van Duijnen , P T , Greene , S N & Richards , N G J 2007 , ' Time-dependent density functional theory/discrete reaction field spectra of open shell systems : The visual spectrum of [Fe-III(PyPepS)(2)](-) in aqueous solution ' , Journal of Chemical Physics , vol. 127 , no. 4 , 045105 . https://doi.org/10.1063/1.2751164Test

مصطلحات موضوعية: NITRILE HYDRATASE, EXCITATION-ENERGIES, POPULATION ANALYSIS, CHARGE ANALYSIS, NONHEME IRON, FORCE-FIELD, MODEL, IMPLEMENTATION, POLARIZABILITIES, COORDINATION

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/b3dcf954-3795-4549-b2e9-5b5eb2be7cf6Test

الإتاحة: https://doi.org/10.1063/1.2751164Test
https://hdl.handle.net/11370/b3dcf954-3795-4549-b2e9-5b5eb2be7cf6Test
https://research.rug.nl/en/publications/b3dcf954-3795-4549-b2e9-5b5eb2be7cf6Test
https://pure.rug.nl/ws/files/66723881/1.2751164.pdfTest