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All-atom empirical potential for molecular modeling and dynamics studies of proteins.

The journal of physical chemistry. B·2014

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

Photosynthesis research·2014

A conformational transition in the myosin VI converter contributes to the variable step size.

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The Journal of organic chemistry·2010

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

FEBS letters·2010

Calculation of free-energy differences by confinement simulations. Application to peptide conformers.

The journal of physical chemistry. B·2009

Selective C18-Methyl Oxidation of Sclareol via an Engineered P450 Enables the Synthesis of Spiromyrrhene B.

Journal of the American Chemical Society·2026

Blue-Emitting Colloidal In1-xGaxP Quantum Dots Synthesized in Molten Salt: Toward Blue QLEDs with Improved Stability.

Journal of the American Chemical Society·2026

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Journal of the American Chemical Society·2026

Rate Coefficients by Integration of Total Reaction NMR Spectra.

Journal of the American Chemical Society·2026

Cooperative Roles of Cu Ions and Brønsted Acid Sites in NOx Selective Catalytic Reduction by Cu-Chabazite Catalysts.

Journal of the American Chemical Society·2026

Chiral Counteranion-Directed Asymmetric Intramolecular Rhodium-Catalyzed [(3+2+2)] Carbocyclization Reactions with Alkylidenecyclopropanes.

Journal of the American Chemical Society·2026

Energetics of Formation and Fragmentation of Carbon-Centered Radicals α- to Nitrogen and Oxygen in N,N,O‑Trimethylhydroxylamine in Comparison to Trimethylamine and Dimethyl Ether: Implications for Medicinal and Synthetic Chemistry.

ACS physical chemistry Au·2026

Controlling the Stereodynamics of the F- + NH2Cl SN2 Reaction by Vibrational Excitation: A Quasi-Classical Study.

ACS physical chemistry Au·2026

A Theoretical Investigation of Nonadiabatic Dynamics and Time-Resolved NEXAFS Spectra of Uracil.

ACS omega·2026

Effect of Virtual Reality on Anxiety, Pain, and Radial Artery Spasm During Transradial Coronary Angiography: A Prospective Randomized Controlled Trial.

Journal of clinical medicine·2026

Candidate Structure Prioritization in Non-Target Screening with Predicted Collision Cross-Sections and Uncertainty Quantification.

Journal of chemical information and modeling·2026

Correction: Halogen-copper redox chemistry as a driving force for spherical Janus microswimmers.

Chemical communications (Cambridge, England)·2026

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Calculation of pi-pi excited state conformations and vibronic structure of retinal and related molecules

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