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A force field for the solubility of cellulose in DMSO/Ionic liquids.
- Published in:
- Cellulose, 2024, v. 31, n. 8, p. 4793, doi. 10.1007/s10570-024-05854-4
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- Article
Reverse Mapping of Coarse Grained Polyglutamine Conformations from PRIME20 Sampling.
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- ChemPhysChem, 2024, v. 25, n. 9, p. 1, doi. 10.1002/cphc.202300521
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- Article
Rydberg electron stabilizes the charge localized state of the diamine cation.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-023-44526-y
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- Article
BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids.
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- Molecules, 2023, v. 28, n. 22, p. 7592, doi. 10.3390/molecules28227592
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- Article
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations.
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- Macromolecular Theory & Simulations, 2023, v. 32, n. 3, p. 1, doi. 10.1002/mats.202200070
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- Article
Lactate‐based ionic liquids as chiral solvents for cellulose.
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- Journal of Polymer Science, 2023, v. 61, n. 5, p. 372, doi. 10.1002/pol.20220687
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- Article
MANIFESTACIONES CUTÁNEAS EN PACIENTES CON COVID-19. ESTUDIO PROSPECTIVO.
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- Medicina (Buenos Aires), 2022, v. 82, n. 4, p. 470
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- Article
On the Structure of Sulfur/1,3‐Diisopropenylbenzene Co‐Polymer Cathodes for Li‐S Batteries: Insights from Density‐Functional Theory Calculations.
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- ChemPhysChem, 2022, v. 23, n. 1, p. 1, doi. 10.1002/cphc.202100519
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- Article
The relation between crystal structure and the occurrence of quantum-rotor-induced polarization.
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- Magnetic Resonance, 2021, v. 2, n. 2, p. 751, doi. 10.5194/mr-2-751-2021
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- Article
Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation.
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- Micromachines, 2021, v. 12, n. 6, p. 679, doi. 10.3390/mi12060679
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- Article
Polarization Energies from Efficient Representation of the Linear Density–Density Response Function.
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- Advanced Theory & Simulations, 2021, v. 4, n. 4, p. 1, doi. 10.1002/adts.202000260
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- Article
Carbon Atoms Speaking Out: How the Geometric Sensitivity of 13 C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ.
- Published in:
- Molecules, 2020, v. 25, n. 23, p. 5505, doi. 10.3390/molecules25235505
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- Article
ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases.
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- Molecules, 2020, v. 25, n. 23, p. 5722, doi. 10.3390/molecules25235722
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- Article
Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.
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- Molecules, 2020, v. 25, n. 15, p. 3539, doi. 10.3390/molecules25153539
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- Article
Reduced eigensystem representation of the linear density‐density response function.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 3, p. N.PAG, doi. 10.1002/qua.26085
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- Article
Efficient representation of the linear density‐density response function.
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- Journal of Computational Chemistry, 2019, v. 40, n. 31, p. 2712, doi. 10.1002/jcc.26046
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- Article
Mechanism of Lithium Cation Hopping between Tetragonal Thiophene Cages.
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- Batteries & Supercaps, 2019, v. 2, n. 8, p. 695, doi. 10.1002/batt.201900043
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- Article
The Conformational Ensemble of Polyglutamine‐14 Chains: Specific Influences of Solubility Tail and Chromophores.
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- ChemPhysChem, 2018, v. 19, n. 21, p. 2931, doi. 10.1002/cphc.201800551
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- Article
VCD‐Verstärkung durch chirale Packungseffekte in molekularen Kristallen.
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- Angewandte Chemie, 2018, v. 130, n. 40, p. 13528, doi. 10.1002/ange.201805671
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- Article
Rücktitelbild: VCD‐Verstärkung durch chirale Packungseffekte in molekularen Kristallen (Angew. Chem. 40/2018).
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- Angewandte Chemie, 2018, v. 130, n. 40, p. 13534, doi. 10.1002/ange.201809030
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- Article
Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 40, p. 13344, doi. 10.1002/anie.201805671
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- Article
Back Cover: Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism (Angew. Chem. Int. Ed. 40/2018).
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- Angewandte Chemie International Edition, 2018, v. 57, n. 40, p. 13350, doi. 10.1002/anie.201809030
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- Article
Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement.
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- Zeitschrift für Physikalische Chemie, 2018, v. 232, n. 7/8, p. 973, doi. 10.1515/zpch-2017-1006
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- Article
Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity.
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- Zeitschrift für Physikalische Chemie, 2018, v. 232, n. 7/8, p. 989, doi. 10.1515/zpch-2017-1011
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- Article
Iterative approach for the moment representation of the density-density response function.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90040-x
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- Article
A Generalized Packing Model for Bulk Crystalline Regioregular Poly(3‐alkylthiophenes) with Extended Side Chains.
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- Macromolecular Chemistry & Physics, 2018, v. 219, n. 3, p. 1, doi. 10.1002/macp.201700266
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- Article
Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer.
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- Polymers (20734360), 2017, v. 9, n. 10, p. 488, doi. 10.3390/polym9100488
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- Article
Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).
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- Polymers (20734360), 2017, v. 9, n. 9, p. 445, doi. 10.3390/polym9090445
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- Article
Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC Bilayer.
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- Journal of Computational Chemistry, 2017, v. 38, n. 9, p. 576, doi. 10.1002/jcc.24711
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- Article
Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations.
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- ChemPhysChem, 2016, v. 17, n. 8, p. 1166, doi. 10.1002/cphc.201501150
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- Article
Moment expansion of the linear density-density response function.
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- Journal of Computational Chemistry, 2016, v. 37, n. 7, p. 665, doi. 10.1002/jcc.24248
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- Article
Cover Picture: Ab Initio H<sub>2</sub>O in Realistic Hydrophilic Confinement (ChemPhysChem 18/2014).
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- ChemPhysChem, 2014, v. 15, n. 18, p. 3881, doi. 10.1002/cphc.201490089
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- Article
Ab Initio H<sub>2</sub>O in Realistic Hydrophilic Confinement.
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- ChemPhysChem, 2014, v. 15, n. 18, p. 3955, doi. 10.1002/cphc.201402371
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- Article
Spectroscopic fingerprints of toroidal nuclear quantum delocalization via Ab Initio path integral simulations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 10, p. 827, doi. 10.1002/jcc.23206
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- Article
Unter dem Ab-initio-Mikroskop: molekulare Beiträge in der Femtosekunden-Stokes-Verschiebung eines Reichardt-Farbstoffs.
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- Angewandte Chemie, 2013, v. 125, n. 6, p. 1858, doi. 10.1002/ange.201204532
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- Article
An Ab Initio Microscope: Molecular Contributions to the Femtosecond Time-Dependent Fluorescence Shift of a Reichardt-Type Dye.
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- Angewandte Chemie International Edition, 2013, v. 52, n. 6, p. 1813, doi. 10.1002/anie.201204532
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- Article
A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT).
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- Angewandte Chemie, 2012, v. 124, n. 44, p. 11230, doi. 10.1002/ange.201205075
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- Article
A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT).
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- Angewandte Chemie International Edition, 2012, v. 51, n. 44, p. 11068, doi. 10.1002/anie.201205075
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- Article
Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy.
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- Physica Status Solidi (B), 2012, v. 249, n. 2, p. 368, doi. 10.1002/pssb.201100556
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- Article
Innentitelbild: Empty Helical Nanochannels with Adjustable Order from Low-Symmetry Macrocycles (Angew. Chem. 13/2011).
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- Angewandte Chemie, 2011, v. 123, n. 13, p. 2910, doi. 10.1002/ange.201101115
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- Article
Empty Helical Nanochannels with Adjustable Order from Low-Symmetry Macrocycles.
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- Angewandte Chemie, 2011, v. 123, n. 13, p. 3086, doi. 10.1002/ange.201007437
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- Article
Inside Cover: Empty Helical Nanochannels with Adjustable Order from Low-Symmetry Macrocycles (Angew. Chem. Int. Ed. 13/2011).
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- Angewandte Chemie International Edition, 2011, v. 50, n. 13, p. 2858, doi. 10.1002/anie.201101115
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- Publication type:
- Article
Empty Helical Nanochannels with Adjustable Order from Low-Symmetry Macrocycles.
- Published in:
- Angewandte Chemie International Edition, 2011, v. 50, n. 13, p. 3030, doi. 10.1002/anie.201007437
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- Article
Inside Cover: Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide (ChemPhysChem 11/2010).
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- ChemPhysChem, 2010, v. 11, n. 11, p. 2270, doi. 10.1002/cphc.201090054
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- Article
Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide.
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- ChemPhysChem, 2010, v. 11, n. 11, p. 2353, doi. 10.1002/cphc.201000156
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- Article
Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles.
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- ChemPhysChem, 2008, v. 9, n. 16, p. 2313, doi. 10.1002/cphc.200800435
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- Article
Annularly Fused Hexapyrrolohexaazacoronenes: An Extended π System with Multiple Interior Nitrogen Atoms Displays Stable Oxidation States.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 29, p. 5524, doi. 10.1002/anie.200701452
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First Principles and Experimental.
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- ChemPhysChem, 2006, v. 7, n. 12, p. 2578, doi. 10.1002/cphc.200600385
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- Article
Vibrational Frequencies of Water Adsorbed on (111) and (221) Nickel Surfaces from First Principle Calculations.
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- ChemPhysChem, 2006, v. 7, n. 6, p. 1215, doi. 10.1002/cphc.200500642
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- Article
Current Densities and Nucleus-Independent Chemical Shift Maps from Reciprocal-Space Density Functional Perturbation Theory Calculations.
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- ChemPhysChem, 2006, v. 7, n. 1, p. 164, doi. 10.1002/cphc.200500438
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- Article