Daniel Beckett

发表

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.

Krishnan Raghavachari, K. Raghavachari, K. Jose, 2015, Journal of chemical theory and computation.

Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG Conformers.

K. Raghavachari, D. Clemmer, T. J. El‐Baba, 2018, Journal of chemical theory and computation.

Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations.

K. Raghavachari, J. Raff, M. Edelmann, 2017, Physical chemistry chemical physics : PCCP.

Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Bishnu Thapa, Tumpa Sadhukhan, 2019, Journal of chemical theory and computation.

Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Liang-Shi Li, Benjamin W. Noffke, 2020, Journal of chemical theory and computation.

Unveiling the Catalytic Mechanism of GTP Hydrolysis in Microtubules

G. Voth, Daniel Beckett, 2023, bioRxiv.

Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG.

K. Raghavachari, D. Clemmer, T. J. El‐Baba, 2019, The journal of physical chemistry. B.

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

K. Raghavachari, Aliaksandr V. Krukau, Daniel Beckett, 2017 .

Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Bishnu Thapa, J. Erickson, 2018, Journal of chemical theory and computation.

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach.

K. Raghavachari, K. V. Jovan Jose, Bishnu Thapa, 2018, Journal of chemical theory and computation.

Unveiling the catalytic mechanism of GTP hydrolysis in microtubules

G. Voth, Daniel Beckett, 2023, Proceedings of the National Academy of Sciences of the United States of America.

Tautomerization of H+KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides

K. Raghavachari, D. Clemmer, T. J. El‐Baba, 2023, The journal of physical chemistry. A.