Journal Article (575)
101.
Journal Article
340, 108152 (2021)
A personal recollection: A tribute to Yuriy Reznikov. Journal of Molecular Liquids 102.
Journal Article
11 (44), 2102363 (2021)
Chemical Design Rules for Non-Fullerene Acceptors in Organic Solar Cells. Advanced Energy Materials 103.
Journal Article
125 (19), pp. 10928 - 10938 (2021)
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry B 104.
Journal Article
150, 111958 (2021)
Understanding the native and hydrothermally modified elephant foot yam (Amorphophallus paeoniifolius) starch system: A multivariate approach. LWT - Food Science and Technology 105.
Journal Article
151, 111089 (2021)
A quasi-periodic route to chaos in a parametrically driven nonlinear medium. Chaos, Solitons and Fractals 106.
Journal Article
33 (39), 2101844 (2021)
Reduced Intrinsic Non-Radiative Losses Allow Room-Temperature Triplet Emission from Purely Organic Emitters. Advanced Materials 107.
Journal Article
125 (38), pp. 10854 - 10865 (2021)
Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants. The Journal of Physical Chemistry B 108.
Journal Article
155 (11), 115101 (2021)
Protein self-entanglement modulates successful folding to the native state: A multi-scale modeling study. The Journal of Chemical Physics 109.
Journal Article
104 (10), 104416 (2021)
Tuning exchange interactions in antiferromagnetic Fe/W(001) by 4d transition-metal overlayers. Physical Review B 110.
Journal Article
125 (34), pp. 9751 - 9756 (2021)
Proline Isomerization Regulates the Phase Behavior of Elastin-Like Polypeptides in Water. The Journal of Physical Chemistry B 111.
Journal Article
49 (14), pp. 7954 - 7965 (2021)
Guanidine-II aptamer conformations and ligand binding modes through the lens of molecular simulation. Nucleic Acids Research (London) 112.
Journal Article
11 (28), 2100839 (2021)
Impact of Acceptor Quadrupole Moment on Charge Generation and Recombination in Blends of IDT-Based Non-Fullerene Acceptors with PCE10 as Donor Polymer. Advanced Energy Materials 113.
Journal Article
2 (3), 031304 (2021)
Molecular library of OLED host materials - Evaluating the multiscale simulation workflow. Chemical Physics Reviews 114.
Journal Article
125 (28), pp. 6286 - 6302 (2021)
Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling. The Journal of Physical Chemistry A 115.
Journal Article
65 (4), pp. 549 - 581 (2021)
Universal scaling and characterization of gelation in associative polymer solutions. Journal of Rheology 116.
Journal Article
154 (24), 244114 (2021)
Data-driven equation for drug–membrane permeability across drugs and membranes. The Journal of Chemical Physics 117.
Journal Article
12, 3959 (2021)
Polymer cyclization for the emergence of hierarchical nanostructures. Nature Communications 118.
Journal Article
33 (25), 254005 (2021)
Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: a combined experimental and simulation study. Journal of Physics: Condensed Matter 119.
Journal Article
33 (25), 254002 (2021)
Ultra-coarse-graining of homopolymers in inhomogeneous systems. Journal of Physics: Condensed Matter 120.
Journal Article
120 (12), pp. 2370 - 2373 (2021)
Computer simulations of lipid regulation by molecular semigrand canonical ensembles. Biophysical Journal