Skip to main content



Bacteriochlorins with a Twist: Discovery of a Unique Mechanism to Red-Shift the Optical Spectra of Bacteriochlorins

Matthew J Guberman-Pfeffer, Jordan A Greco, Lalith P Samankumara, Matthias Zeller, Robert R Birge, José A Gascón, Christian Brückner
J. Am. Chem. Soc. 2017 139:548-560

Vibrational Coupling Modulation in n-Alkanethiolate Protected Au25(SR)180 Clusters

Birte Varnholt, Matthew J Guberman-Pfeffer, Patric Oulevey, Sabrina Antonello, Tiziano Dainese, José A Gascón, Thomas Bürgi, Flavio Maran
The Journal of Physical Chemistry C 2016 120:25378-25386

The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes

M. Askerka, J. Ho, E.R. Batista, J. A. Gascón, V. S. Batista
Methods in Enzymology 2016 577:443–481

A magnetic look into the protecting layer of Au25 clusters

Mikhail Agrachev, Sabrina Antonello, Tiziano Dainese, José A Gascón, Fangfang Pan, Kari Rissanen, Marco Ruzzi, Alfonso Venzo, Alfonso Zoleo, Flavio Maran
Chemical Science 2016 Advanced Article:xx-xx

Fullerene-Assisted Photoinduced Charge Transfer of Single-Walled Carbon Nanotubes through a Flavin Helix

Mehdi Mollahosseini, Erandika Karunaratne, George N. Gibson, Jose A. Gascón, and Fotios Papadimitrakopoulos
J. Am. Chem. Soc. 2016 138:5904–5915

Chromene-Annulated Bacteriochlorins

Michael A. Hyland, Nisansala Hewage, Kimberly Panther, Arunpatcha Nimthong-Roldán, Matthias Zeller, Milinda Samaraweera, José A. Gascon, and Christian Brückner
J. Org. Chem. 2016 81:3603–3618

Connectivity-Based Biocompatible Force Field for Thiolated Gold Nanoclusters

Matthew J. Guberman-Pfeffer, James Ulcickas, and José A. Gascón
J. Phys. Chem. C 2015 119:27804–27812

Cardiac glycoside activities link Na+/K+ ATPase ion-transport to breast cancer cell migration via correlative SAR

Anniefer N Magpusao, George Omolloh, Joshua Johnson, José Gascón, Mark W Peczuh, Gabriel Fenteany
ACS Chemical Biology 2015 10:561–569

MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex

Junming Ho, Michael B Newcomer, Christina M Ragain, Jose A Gascon, Enrique R Batista, J Patrick Loria, Victor S Batista
J. Chem. Theor. Comput. 2014 10:5125-5135

Removal of Azo Dyes: Intercalation into Sonochemically Synthesized NiAl Layered Double Hydroxide

Madhavi N Pahalagedara, Milinda Samaraweera, Saminda Dharmarathna, Chung-Hao Kuo, Lakshitha R Pahalagedara, José A Gascón, Steven L Suib
J. Phys. Chem. C 2014 118:17801-17809

Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method

Milinda Samaraweera, William Jolin, Dharni Vasudevan, Allison A. MacKay, and José A. Gascón
Env. Sci. & Tech. Letts. 2014 1:284-289

Thermodynamics of the Quasi-Epitaxial Flavin Assembly around Various-Chirality Carbon Nanotubes

Sharifi R, Samaraweera M, Gascón JA, Papadimitrakopoulos F
J. Am. Chem. Soc. 2014 ASAP:00

Au25(SEt)18, a Nearly Naked Thiolate-Protected Au25 Cluster: Structural Analysis by Single Crystal X-ray Crystallography and Electron Nuclear Double Resonance

Dainese T, Antonello S, Gascón JA, Pan F, Perera NV, Ruzzi M, Venzo A, Zoleo A, Rissanen K, Maran F
ACS Nano 2014 8:3904–3912

Interaction of H2@C60 and Nitroxide through Conformationally Constrained Peptide Bridges

Garbuio L, Li Y, Antonello S, Gascón JA, Lawler RG, Lei X, Murata Y, Turro NJ, Maran F.
Photochem. Photobiol. 2013 90:439–447

Silicon acceleration of a tandem alkene isomerization/electrocyclic ring-opening of 2-methyleneoxetanes to α,β-unsaturated methylketones

Farber E, Rudnitskaya A, Keshipeddy S, Lao KS, Gascón JA, Howell AR.
J. Org. Chem. 2013 78:11213–11220

Interplay of Charge State, Lability, and Magnetism in the Molecule-like Au25(SR)18 Cluster

Sabrina Antonello, Neranjan V. Perera, Marco Ruzzi, José A. Gascón, and Flavio Maran
J. Am. Chem. Soc. 2013 135:15585–15594

A QM/MM approach for the study of monolayer-protected gold clusters.

Sandipan Banerjee, John A. Montgomery Jr, and Jose A. Gascon
J. Mater. Sci. 2012 47:7686-7692

Recognition and Reactivity in the Binding Between Raf Kinase Inhibitor Protein and its Small-Molecule Inhibitor Locostatin

Alexandra Rudnitskaya, Nicholas Eddy, Gabriel Fenteany, and Jose A. Gascon
J. Phys. Chem. B. 2012 116:7686-7692

Handedness Enantioselection of Carbon Nanotubes Using Helical Assemblies of Flavin Mononucleotide.

Sang-Yong Ju, Darlington C. Abanulo, Christopher A. Badalucco, Jose A. Gascon, and Fotios Papadimitrakopoulos
J. Am. Chem. Soc. 2012 134:13196–13199

QM/MM Prediction of the Stark Shift in the Active Site of a Protein

Daniel J. Sandberg, Alexandra Rudnitskaya, and Jose A. Gascon
J. Chem. Theor. Comput. 2012 8:2817–2823