Takip et
Peter Reinholdt
Peter Reinholdt
sdu.dk üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Polarizable density embedding: A solution to the electron spill-out problem in multiscale modeling
P Reinholdt, J Kongsted, JMH Olsen
The Journal of Physical Chemistry Letters 8 (23), 5949-5958, 2017
432017
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of chemical physics 152 (21), 214115, 2020
362020
Response properties of embedded molecules through the polarizable embedding model
C Steinmann, P Reinholdt, MS Nørby, J Kongsted, JMH Olsen
International Journal of Quantum Chemistry 119 (1), e25717, 2019
322019
Polarizable embedding combined with the algebraic diagrammatic construction: Tackling excited states in biomolecular systems
M Scheurer, MF Herbst, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted
Journal of Chemical Theory and Computation 14 (9), 4870-4883, 2018
212018
Avoiding electron spill-out in QM/MM calculations on excited states with simple pseudopotentials
A Marefat Khah, P Reinholdt, JMH Olsen, J Kongsted, C Hattig
Journal of Chemical Theory and Computation 16 (3), 1373-1381, 2020
192020
CPPE: An open-source C++ and Python library for polarizable embedding
M Scheurer, P Reinholdt, ER Kjellgren, JM Haugaard Olsen, A Dreuw, ...
Journal of Chemical Theory and Computation 15 (11), 6154-6163, 2019
142019
Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein
D Petersen, P Reinholdt, M Szomek, SK Hansen, V Poongavanam, ...
Biochimica et Biophysica Acta (BBA)-Biomembranes 1862 (2), 183063, 2020
72020
Cost-effective potential for accurate polarizable embedding calculations in protein environments
P Reinholdt, ER Kjellgren, C Steinmann, JMH Olsen
Journal of Chemical Theory and Computation 16 (2), 1162-1174, 2019
72019
Modeling of Magnetic Circular Dichroism and UV/vis absorption spectra using Fluctuating Charges or Polarizable Embedding within a resonant-convergent response theory formalism
P Reinholdt, MS Nørby, J Kongsted
Journal of Chemical Theory and Computation 14 (12), 6391-6404, 2018
72018
One-and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues
M Hornum, P Reinholdt, BB Jensen, D Wüstner, M Samoć, P Nielsen, ...
Photochemical & Photobiological Sciences 19 (10), 1382-1391, 2020
62020
Polarizable density embedding for large biomolecular systems
P Reinholdt, FK Jørgensen, J Kongsted, JMH Olsen
Journal of Chemical Theory and Computation 16 (10), 5999-6006, 2020
62020
Rational design of novel fluorescent analogues of cholesterol: A “step-by-step” computational study
A Bonvicini, P Reinholdt, V Tognetti, L Joubert, D Wüstner, J Kongsted
Physical Chemistry Chemical Physics 21 (28), 15487-15503, 2019
62019
Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties
M Hornum, MW Mulberg, M Szomek, P Reinholdt, JR Brewer, D Wüstner, ...
The Journal of Organic Chemistry 86 (2), 1471-1488, 2020
52020
PElib: The Polarizable Embedding Library, 2018
JMH Olsen, NH List, C Steinmann, AH Steindal, MS Nørby, P Reinholdt
DOI, 0
5
Efficient open-source implementations of linear-scaling polarizable embedding: Use octrees to save the trees
M Scheurer, P Reinholdt, JMH Olsen, A Dreuw, J Kongsted
Journal of Chemical Theory and Computation 17 (6), 3445-3454, 2021
42021
Discovery of a Potent Adenine–Benzyltriazolo–Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA
CV Heidtmann, F Voukia, LN Hansen, SH Sørensen, B Urlund, S Nielsen, ...
Journal of Medicinal Chemistry 63 (24), 15693-15708, 2020
42020
Rational design of Nile red analogs for sensing in membranes
S Prioli, P Reinholdt, M Hornum, J Kongsted
The Journal of Physical Chemistry B 123 (49), 10424-10432, 2019
42019
Computational characterization of a cholesterol-based molecular rotor in lipid membranes
P Reinholdt, S Wind, D Wüstner, J Kongsted
The Journal of Physical Chemistry B 123 (34), 7313-7326, 2019
42019
A comparative study of binding affinities for 6, 7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method
ER Kjellgren, OES Glue, P Reinholdt, JE Meyer, J Kongsted, ...
Journal of Molecular Graphics and Modelling 61, 44-52, 2015
42015
Computational and photophysical characterization of a Laurdan malononitrile derivative
M Hornum, J Kongsted, P Reinholdt
Physical Chemistry Chemical Physics 23 (15), 9139-9146, 2021
32021
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