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1 . Academic Journal
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects
저자
by
Oliver T. Unke
;
Stefan Chmiela
;
Michael Gastegger
;
Kristof T. Schütt
;
Huziel E. Sauceda
, et al.
소스
Nature Communications, Vol 12, Iss 1, Pp 1-14 (2021)
Open Access (DOAJ)
Web of Science
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7 . Academic Journal
Nonadiabatic effects in electronic and nuclear dynamics
저자
by
Martin P. Bircher
;
Elisa Liberatore
;
Nicholas J. Browning
;
Sebastian Brickel
;
Cornelia Hofmann
, et al.
소스
Structural Dynamics, Vol 4, Iss 6, Pp 061510-061510-34 (2017)
Open Access (DOAJ)
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7 .
Accurate global machine learning force fields for molecules with hundreds of atoms
저자
by
Stefan Chmiela
;
Valentin Vassilev-Galindo
;
Oliver T. Unke
;
Adil Kabylda
;
Huziel E. Sauceda
, et al.
소스
arxiv
Open Access (OpenAIRE)
Scopus
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7 .
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies
저자
by
Markus Meuwly
;
Luis Itza Vazquez-Salazar
;
Eric D. Boittier
;
Oliver T. Unke
.
소스
Journal of Chemical Theory and Computation
. 17:4769-4785
Web of Science
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6 .
Machine Learning Force Fields
저자
by
Kristof T. Schütt
;
Igor Poltavsky
;
Oliver T. Unke
;
Huziel E. Sauceda
;
Michael Gastegger
, et al.
소스
Chemical Reviews
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7 .
Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces
저자
by
Markus Meuwly
;
Oliver T. Unke
;
Silvan Käser
.
소스
The Journal of chemical physics
. 152(21)
Full Text (AIP)
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5 .
Thermal Activation of Methane by MgO$^+$: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling
저자
by
Brendan C. Sweeny
;
Hanqing Pan
;
Oliver T. Unke
;
Jordan C. Sawyer
;
Asmaa Kassem
, et al.
소스
Open Access (OpenAIRE)
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7 .
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces
저자
by
Markus Meuwly
;
Oliver T. Unke
.
소스
Journal of Chemical Information and Modeling
. 57:1923-1931
Web of Science
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4 .
Deltoid versus Rhomboid: Controlling the Shape of Bis-ferrocene Macrocycles by the Bulkiness of the Substituents
저자
by
Marcel Mayor
;
Daniel Häussinger
;
Oliver T. Unke
;
Alessandro Prescimone
;
Viktor Hoffmann
, et al.
소스
Organometallics
. 36:858-866
Open Access (OpenAIRE)
Web of Science
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7 .
Quantum and quasiclassical trajectory studies of rotational relaxation in Ar–N2+ collisions
저자
by
Oliver T. Unke
;
Otoniel Denis-Alpizar
;
Raymond J. Bemish
;
Markus Meuwly
.
소스
Phys. Chem. Chem. Phys.
. 19:27945-27951
Full Text (RSC Gold)
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