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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3027-3037

2011

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Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1H and 31P NMR and spin dynamics

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (31), p.18952-18965

2022

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Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study

The journal of physical chemistry. B, 2021-12, Vol.125 (48), p.13255-13266

2021

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Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model

The journal of physical chemistry. B, 2021-11, Vol.125 (45), p.12592-12602

2021

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Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution

Theoretical chemistry accounts, 2020-03, Vol.139 (3), Article 52

2020

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Electron paramagnetic resonance of a copper doped [(CH 3 ) 2 NH 2 ][Zn(HCOO) 3 ] hybrid perovskite framework

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (17), p.12097-12105

2018

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NMR, Raman, and DFT Study of Lyotropic Chromonic Liquid Crystals of Biomedical Interest: Tautomeric Equilibrium and Slow Self-Assembling in Sunset Yellow Aqueous Solutions

The journal of physical chemistry. B, 2018-03, Vol.122 (12), p.3047-3055

2018

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Excited States in Solution through Polarizable Embedding

Journal of chemical theory and computation, 2010-12, Vol.6 (12), p.3721-3734

2010

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Fine structural features and proton conduction in zwitterionic poly(2-methacryloyloxyethyl phosphorylcholine) (PMPC): Multinuclear solid-state NMR, impedance and FTIR spectroscopy study

Reactive & functional polymers, 2023-11, Vol.192, p.105727, Article 105727

2023

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Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.249-256

2010

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Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics

The journal of physical chemistry. B, 2013-02, Vol.117 (7), p.2069-2080

2013

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CP MAS kinetics in soft matter: Spin diffusion, local disorder and thermal equilibration in poly(2-hydroxyethyl methacrylate)

Solid state nuclear magnetic resonance, 2020-02, Vol.105, p.101641-101641, Article 101641

2020

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Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (27), p.14811-1482

2019

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Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

Journal of computational chemistry, 2015-11, Vol.36 (29), p.2158-2167

2015

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Computational NMR Study of Ion Pairing of 1‑Decyl-3-methyl-imidazolium Chloride in Molecular Solvents

The journal of physical chemistry. B, 2020-11, Vol.124 (47), p.10776-10786

2020

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Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules

The journal of physical chemistry. B, 2011-04, Vol.115 (15), p.4350-4358

2011

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On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (3), p.761-768

2010

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Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution

Journal of computational chemistry, 2011-10, Vol.32 (13), p.2853-2864

2011

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Hydrogen Bonding in Pyridine N‑Oxide/Acid Systems: Proton Transfer and Fine Details Revealed by FTIR, NMR, and X‑ray Diffraction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-08, Vol.116 (34), p.8753-8761

2012

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Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

International journal of quantum chemistry, 2011-06, Vol.111 (7-8), p.1511-1520

2011

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Pulse EPR and ENDOR Study of Manganese Doped [(CH3)2NH2][Zn(HCOO)3] Hybrid Perovskite Framework

Journal of physical chemistry. C, 2017-12, Vol.121 (48), p.27225-27232

2017

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A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (5), p.1621-1631

2013

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Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1 H and 31 P NMR and spin dynamics

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (31), p.18952-18965

2022

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Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1 H NMR Experimental and QM/MD Study

The journal of physical chemistry. B, 2021-12, Vol.125 (48), p.13255-13266

2021

Volltextzugriff (PDF)

Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state H and P NMR and spin dynamics

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (31), p.18952-18965

2022

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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1H and 31P NMR and spin dynamics

Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study

Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model

Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution

Electron paramagnetic resonance of a copper doped [(CH 3 ) 2 NH 2 ][Zn(HCOO) 3 ] hybrid perovskite framework

NMR, Raman, and DFT Study of Lyotropic Chromonic Liquid Crystals of Biomedical Interest: Tautomeric Equilibrium and Slow Self-Assembling in Sunset Yellow Aqueous Solutions

Excited States in Solution through Polarizable Embedding

Fine structural features and proton conduction in zwitterionic poly(2-methacryloyloxyethyl phosphorylcholine) (PMPC): Multinuclear solid-state NMR, impedance and FTIR spectroscopy study

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics

CP MAS kinetics in soft matter: Spin diffusion, local disorder and thermal equilibration in poly(2-hydroxyethyl methacrylate)

Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties

Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

Computational NMR Study of Ion Pairing of 1‑Decyl-3-methyl-imidazolium Chloride in Molecular Solvents

Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules

On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution

Hydrogen Bonding in Pyridine N‑Oxide/Acid Systems: Proton Transfer and Fine Details Revealed by FTIR, NMR, and X‑ray Diffraction

Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

Pulse EPR and ENDOR Study of Manganese Doped [(CH3)2NH2][Zn(HCOO)3] Hybrid Perovskite Framework

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution

Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1 H and 31 P NMR and spin dynamics

Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1 H NMR Experimental and QM/MD Study

Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state H and P NMR and spin dynamics

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