PubMed

Publication Type of Publication Year of Publication
Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes. Journal Article 2014
Dimers of nineteen-electron sandwich compounds: crystal and electronic structures, and comparison of reducing strengths. Journal Article 2014
Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene. Journal Article 2014
Substrate-induced variations of molecular packing, dynamics, and intermolecular electronic couplings in pentacene monolayers on the amorphous silica dielectric. Journal Article 2014
25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies. Journal Article 2014
Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes. Journal Article 2013
Molecular and subcellular-scale modeling of nucleotide diffusion in the cardiac myofilament lattice. Journal Article 2013
Influence of neighboring reactive particles on diffusion-limited reactions. Journal Article 2013
Organic semiconductors: Healing contact. Journal Article 2013
Charge delocalization through benzene, naphthalene, and anthracene bridges in π-conjugated oligomers: an experimental and quantum chemical study. Journal Article 2013
Tuning the electronic and photophysical properties of heteroleptic iridium(III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective. Journal Article 2013
Intermixing at the pentacene-fullerene bilayer interface: a molecular dynamics study. Journal Article 2013
Multi-Scale Continuum Modeling of Biological Processes: From Molecular Electro-Diffusion to Sub-Cellular Signaling Transduction. Journal Article 2012
Finite Element Estimation of Protein-Ligand Association Rates with Post-Encounter Effects: Applications to Calcium binding in Troponin C and SERCA. Journal Article 2012
Long-timescale molecular dynamics simulations elucidate the dynamics and kinetics of exposure of the hydrophobic patch in troponin C. Journal Article 2012
Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca²+ ATPase. Journal Article 2012
Modelling cardiac calcium sparks in a three-dimensional reconstruction of a calcium release unit. Journal Article 2012
Dynamics and calcium association to the N-terminal regulatory domain of human cardiac troponin C: a multiscale computational study. Journal Article 2012
n-Doping of organic electronic materials using air-stable organometallics: a mechanistic study of reduction by dimeric sandwich compounds. Journal Article 2012
Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal. Journal Article 2012
Unification of trap-limited electron transport in semiconducting polymers. Journal Article 2012
Tuning delocalization in the radical cations of 1,4-bis 4-(diarylamino)styryl benzenes, 2,5-bis 4-(diarylamino)styryl thiophenes, and 2,5-bis 4-(diarylamino)styryl pyrroles through substituent effects. Journal Article 2012
Synthetic principles directing charge transport in low-band-gap dithienosilole-benzothiadiazole copolymers. Journal Article 2012
Controlled conjugated backbone twisting for an increased open-circuit voltage while having a high short-circuit current in poly(hexylthiophene) derivatives. Journal Article 2012
Three-dimensional packing structure and electronic properties of biaxially oriented poly(2,5-bis(3-alkylthiophene-2-yl)thieno 3,2-b thiophene) films. Journal Article 2012

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