# Publications

No. of Publications: 70

See also Google Scholar

## Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

### Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

Y. Litman, E. S. Pos, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi **J. Chem. Phys.** 156, 194107 (2022)

#### "Hydrogen chemistry at surfaces can involve nonadiabatic effects (NAEs) and quantum nuclear effects (NQEs). The theoretical modeling of such reactions presents a formidable challenge for theory. In this work, we derive a theoretical framework that captures both NQEs and NAEs and, due to its high efficiency, can be applied to first-principles calculations of reaction rates in high-dimensional realistic systems. More specifically, we develop a method that we coin ring polymer instanton with explicit friction, starting from the ring polymer instanton formalism applied to a system–bath model. In this second part, we present benchmark calculations and applications."

## Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory

### Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory

Y. Litman, E. S. Pos, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi **J. Chem. Phys.** 156, 194106 (2022)