المؤلفون: Frederik Unger, Daniel Lepple, Maximilian Asbach, Luca Craciunescu, Clemens Zeiser, Andreas F. Kandolf, Zbyněk Fišer, Jakub Hagara, Jan Hagenlocher, Stefan Hiller, Sara Haug, Marian Deutsch, Peter Grüninger, Jiří Novák, Holger F. Bettinger, Katharina Broch, Bernd Engels, Frank Schreiber

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Evolutionary Biology, Ecology, Inorganic Chemistry, Infectious Diseases, Space Science, Chemical Sciences not elsewhere classified, disorder partially relaxes, blended systems generalize, solid solution provides, additional optical transitions, optical absorption properties, solid solutions, optical properties, additional comparisons, absorption spectrum, electronic properties, tune optical, optical broadening, transfer states, still lacking, statistical mixing, selection rules, organic thin, observed splitting, molecular level, molecular environment, holistic picture

العلاقة: https://figshare.com/articles/journal_contribution/Optical_Absorption_Properties_in_Pentacene_Tetracene_Solid_Solutions/25016004Test

الإتاحة: https://doi.org/10.1021/acs.jpca.3c06737.s002Test
https://figshare.com/articles/journal_contribution/Optical_Absorption_Properties_in_Pentacene_Tetracene_Solid_Solutions/25016004Test

المؤلفون: Davide Moscato, Giacomo Mandelli, Mattia Bondanza, Filippo Lipparini, Riccardo Conte, Benedetta Mennucci, Michele Ceotto

مصطلحات موضوعية: Biophysics, Medicine, Genetics, Molecular Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, reciprocal polarization effects, point energy effects, frequency red shift, computationally affordable descriptions, thymidyne upon solvation, water solvent exert, vibrational spectroscopy calculations, vibrational spectroscopy, solvation process, work provides, quantum mechanics, nuclear zero, nuclear problems, molecular environment, mainly due, liquid water, incorporating high, condensed phase, c , atomistic detail

العلاقة: https://figshare.com/articles/journal_contribution/Unraveling_Water_Solvation_Effects_with_Quantum_Mechanics_Molecular_Mechanics_Semiclassical_Vibrational_Spectroscopy_The_Case_of_Thymidine/25393018Test

الإتاحة: https://doi.org/10.1021/jacs.3c12700.s001Test

المؤلفون: Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L. Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, standard coupled cluster, signaling potential unreliability, perturbative triple excitations, original training set, nmr chemical shifts, molecular environment using, level composite theory, inexpensive quantum mechanics, complex natural products, complete basis set, chemical shifts using, chemical shift assignments, chemical shift prediction, ns372 data set, novel feature representation, small organic molecules, highly accurate prediction, subtle diastereomers based, highest accuracy compared, chemical shift predictions, including unseen molecules, accurate prediction, unseen data, novel approach, molecules outside

العلاقة: https://figshare.com/articles/journal_contribution/Highly_Accurate_Prediction_of_NMR_Chemical_Shifts_from_Low-Level_Quantum_Mechanics_Calculations_Using_Machine_Learning/25194080Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c01256.s001Test

المؤلفون: Weijing Kong, Cheng Lu, Yingxue Ding, Yan Meng

المصدر: Orphanet Journal of Rare Diseases, Vol 17, Iss 1, Pp 1-9 (2022)

مصطلحات موضوعية: Mucopolysaccharidoses, Molecular environment, Atypical function, Medicine

وصف الملف: electronic resource

العلاقة: https://doaj.org/toc/1750-1172Test

الوصول الحر: https://doaj.org/article/2f3d9d66490f47e5abfd0379d7b1211aTest

المؤلفون: Ikonnikov, E., Paolino, Marco, Garcia-Alvarez, J., Orozco-Gonzalez, Y., Granados, C., Röder, A., Léonard, J., Olivucci, M., Haacke, S., Kornilov, O., Gozem, S.

المساهمون: Max-Born Institute for Nonlinear Optics and Short Pulse Spectroscopy (MBI), Università degli Studi di Siena = University of Siena (UNISI), Georgia State University, University System of Georgia (USG), Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), CNRS "Emerging int. Actions" 2021, ANR-20-CE29-0021,PhotoMecha,Utiliser l'influence de l'environnement sur la photoréactivité, pour comprendre le mécanisme de photoisomérisation(2020)

المصدر: ISSN: 1948-7185.

مصطلحات موضوعية: photoelectron spectroscopy, electronic structure, molecular environment, biomimetic photoswitches, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

العلاقة: hal-04257899; https://hal.science/hal-04257899Test; https://hal.science/hal-04257899/documentTest; https://hal.science/hal-04257899/file/Photoemission_of_NAIP_and_HDIOP___revision.pdfTest

الإتاحة: https://doi.org/10.1021/acs.jpclett.3c00828Test
https://hal.science/hal-04257899Test
https://hal.science/hal-04257899/documentTest
https://hal.science/hal-04257899/file/Photoemission_of_NAIP_and_HDIOP___revision.pdfTest

المساهمون: Slowing, Igor [Ames Lab. and Iowa State Univ., Ames, IA (United States)]

المصدر: ChemPhysChem; 17; 19

وصف الملف: Medium: ED; Size: p. 2982-2986

الوصول الحر: http://www.osti.gov/scitech/servlets/purl/1335034Test

المؤلفون: Ray Rantanen, Timothy Gordon

مصطلحات موضوعية: H100 - General engineering, H400 - Aerospace engineering, Environmental testing, Integrated spacecraft environments model (ISEM), Mass spectrometry, Mathematical models, Molecules, Neutral molecular environment, Orbits, Space flight, Space shuttles, Space stations, Spacecraft, Vacuum

العلاقة: 10779/lincoln.25165451.v2; https://figshare.com/articles/conference_contribution/Integrated_spacecraft_environments_model_ISEM_/25165451Test

الإتاحة: https://figshare.com/articles/conference_contribution/Integrated_spacecraft_environments_model_ISEM_/25165451Test

المؤلفون: Klinkenberg, Nele, Kraft, Sophia, Polarz, Sebastian

المصدر: Advanced Materials 33 (2021), Nr. 8 ; Advanced Materials

مصطلحات موضوعية: carbon capture, carbon dioxide activation, organic–inorganic hybrids, porous materials, surface design, Adsorption, Binding energy, Nuclear magnetic resonance spectroscopy, Silica, Adsorption capacities, Binding properties, Click chemistry, Conventional approach, Direct interactions, Heat of adsorption, Molecular environment, Solid state NMR, Carbon dioxide, ddc:540, ddc:660

العلاقة: ESSN:1521-4095; http://dx.doi.org/10.15488/12302Test; https://www.repo.uni-hannover.de/handle/123456789/12400Test

الإتاحة: https://doi.org/10.15488/12302Test
https://doi.org/10.1002/adma.202007734Test
https://www.repo.uni-hannover.de/handle/123456789/12400Test

المؤلفون: Yuma Goto (11348155), Shun Omagari (1638637), Ryuma Sato (3074946), Takuya Yamakado (5219453), Ryo Achiwa (11348158), Nilanjan Dey (1913116), Kensuke Suga (10844122), Martin Vacha (1281138), Shohei Saito (1752226)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Ecology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, time nanoscale monitoring, polystyrene thin film, observed spectral jumps, mm calculations show, free volume lasts, flapping probe occurs, 3 , wavelength forms, structural improvement, statistically analyzed, state planarization, nitrogen substitution, molecular environment, increased brightness, glass transition, enabled real, available close, analysis together, 5 k, 280 å, 22 times

العلاقة: https://figshare.com/articles/journal_contribution/Dynamic_Polymer_Free_Volume_Monitored_by_Single-Molecule_Spectroscopy_of_a_Dual_Fluorescent_Flapping_Dopant/16500184Test

الإتاحة: https://doi.org/10.1021/jacs.1c06428.s001Test

المؤلفون: Duván González (11362189), Luis Macaya (11362192), Esteban Vöhringer-Martinez (1760818)

مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, polarized electron density, newly developed interface, bcc charge set, average electrostatic interactions, improve computational methods, molecular mechanics calculations, binding affinity prediction, six guests bound, average energy required, mbis charges improve, binding affinity, quantum mechanics, potential energy, molecular environment, computational power, anionic guests, mbis charges, atomic charges, widely used, unbound state, sampling algorithms, recent advances, new methodology, model systems

العلاقة: https://figshare.com/articles/journal_contribution/Molecular_Environment-Specific_Atomic_Charges_Improve_Binding_Affinity_Predictions_of_SAMPL5_Host_Guest_Systems/16550089Test

الإتاحة: https://doi.org/10.1021/acs.jcim.1c00655.s001Test