#### Filter Results:

- Full text PDF available (18)

#### Publication Year

1982

2019

- This year (8)
- Last 5 years (23)
- Last 10 years (46)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- Minzhong Xu, Francesco Sebastianelli, Brittney R. Gibbons, Zlatko Bačić, Ronald G. Lawler, Nicholas J. Turro
- The Journal of chemical physics
- 2009

We have developed a quantitatively accurate pairwise additive five-dimensional (5D) potential energy surface (PES) for H(2) in C(60) through fitting to the recently published infrared (IR)… (More)

Theoretical calculation of rotation-vibration energy levels of polyatomic molecules is a topic with a long history, characterized by a close, symbiotic relationship with molecular spectroscopy on one… (More)

- Minzhong Xu, Francesco Sebastianelli, Zlatko Bačić, Ronald G. Lawler, Nicholas J. Turro
- The Journal of chemical physics
- 2008

We report rigorous quantum calculations of the translation-rotation (T-R) eigenstates of the H2 molecule in C60. The resulting level structure can be explained in terms of a few dominant features.… (More)

- Minzhong Xu, Francesco Sebastianelli, Zlatko Bačić, Ronald G. Lawler, Nicholas J. Turro
- The Journal of chemical physics
- 2008

We have performed rigorous quantum five-dimensional (5D) calculations of the translation-rotation (T-R) energy levels and wave functions of H(2), HD, and D(2) inside C(60). This work is an extension… (More)

We present a quantum methodology for the calculation of the inelastic neutron scattering (INS) spectra of an H2 molecule confined in a nanoscale cavity. Our approach incorporates the coupled 5D… (More)

- Salvatore Mamone, Judy Y.-C. Chen, +6 authors Nicholas J. Turro
- 2011

- Minzhong Xu, Yael Sarah Elmatad, Francesco Sebastianelli, Jules W. Moskowitz, Zlatko Bačić
- The journal of physical chemistry. B
- 2006

We report quantum five-dimensional (5D) calculations of the energy levels and wave functions of the hydrogen molecule, para-H2 and ortho-H2, confined inside the small dodecahedral (H2O)20 cage of the… (More)

- Ondrej Marsalek, Pei-Yang Chen, +4 authors Mark E. Tuckerman
- Journal of chemical theory and computation
- 2014

The problem of computing free energy differences due to isotopic substitution in chemical systems is discussed. The shift in the equilibrium properties of a system upon isotopic substitution is a… (More)

- Minzhong Xu, Shufeng Ye, Anna Powers, Ronald G. Lawler, Nicholas J. Turro, Zlatko Bačić
- The Journal of chemical physics
- 2013

In the supramolecular complex H2@C60, the lightest of molecules, H2, is encapsulated inside the most highly symmetric molecule C60. The elegance and apparent simplicity of H2@C60 conceal highly… (More)