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Surface hopping
Surface hopping is a mixed quantum-classical technique that incorporates quantum mechanical effects into molecular dynamics simulations. Traditional…
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Related topics
Related topics
7 relations
Hamiltonian (quantum mechanics)
Molecular dynamics
Newton-X
Probability amplitude
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2014
Highly Cited
2014
Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics
M. Barbatti
,
M. Ruckenbauer
,
+4 authors
H. Lischka
2014
Corpus ID: 60777813
The Newton‐X program is a general‐purpose program package for excited‐state molecular dynamics, including nonadiabatic methods…
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Highly Cited
2013
Highly Cited
2013
Growth of Cloud Droplets in a Turbulent Environment
W. Grabowski
,
Lian-Ping Wang
2013
Corpus ID: 25983247
Motivated by the need to resolve the condensation-coalescence bottleneck in warm rain formation, a significant number of studies…
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Highly Cited
2011
Highly Cited
2011
Crossover between ballistic and diffusive transport: the quantum exclusion process
V. Eisler
2011
Corpus ID: 118891159
We study the evolution of a system of free fermions in one dimension under the simultaneous effects of coherent tunneling and…
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Highly Cited
2011
Highly Cited
2011
Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
I. Tavernelli
,
Basile F. E. Curchod
,
U. Rothlisberger
2011
Corpus ID: 59372138
Highly Cited
2009
Highly Cited
2009
Efficient Polymer Solar Cells with Thin Active Layers Based on Alternating Polyfluorene Copolymer/Fullerene Bulk Heterojunctions
Mei-Hsin Chen
,
Jianhui Hou
,
+4 authors
Yang Yang
2009
Corpus ID: 53313394
Adv. Mater. 2009, 21, 1–5 2009 WILEY-VCH Verlag Gmb Polymer solar cells have evolved as a promising costeffective alternative to…
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Highly Cited
2006
Highly Cited
2006
Factors that affect Li mobility in layered lithium transition metal oxides
K. Kang
,
G. Ceder
2006
Corpus ID: 53982080
The diffusion constant of Li in electrode materials is a key aspect of the rate capability of rechargeable Li batteries. The…
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Highly Cited
2002
Highly Cited
2002
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
A. Jasper
,
S. Stechmann
,
D. Truhlar
2002
Corpus ID: 6717937
We present a modification of Tully’s fewest-switches (TFS) trajectory surface-hopping algorithm (also called molecular dynamics…
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Highly Cited
1999
Highly Cited
1999
Improvement of the Internal Consistency in Trajectory Surface Hopping
J. Fang
,
S. Hammes‐Schiffer
1999
Corpus ID: 11132184
This paper addresses the issue of internal consistency in the molecular dynamics with quantum transitions (MDQT) surface hopping…
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Highly Cited
1998
Highly Cited
1998
Sequence Dependent Long Range Hole Transport in DNA
E. Meggers
,
M. Michel-beyerle
,
B. Giese
1998
Corpus ID: 1610307
A guanine radical cation (G+•) was site-selectively generated in double stranded DNA and the charge transfer in different…
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Review
1983
Review
1983
CHlRAL SYMMETRY PROPERTIES OF THE WILSON LATTICE ACTION AT STRONG COUPLING* C.DILIETO
C. Dilieto
,
Stanford Univerditg
,
Cal Stanford
1983
Corpus ID: 224798732
We study the vacuum structure of lattice group theories with Wilson fermions in the strong-coupling limit, using the Hamiltonian…
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