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JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 11/2019, Volume 15, Issue 11, pp. 5925 - 5964
Journal Article
Chemical Science, ISSN 2041-6520, 2017, Volume 8, Issue 10, pp. 6924 - 6935
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular... 
DENSITY | PEPTIDES | SPECTROSCOPY | APPROXIMATION | POTENTIAL-ENERGY SURFACES | CHEMISTRY | BASIS-SETS | VIBRATIONAL-SPECTRA | FORCE-FIELDS | NEURAL-NETWORK POTENTIALS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2015, Volume 11, Issue 5, pp. 2187 - 2198
Artificial neural networks (NNs) represent a relatively recent approach for the prediction of molecular potential energies, suitable for simulations of large... 
INTERPOLATION | ENERGY SURFACES | APPROXIMATION | CLUSTERS | MODELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REPRESENTATION | CHEMISTRY | CHEMISTRY, PHYSICAL | FEEDFORWARD NETWORKS | BASIS-SETS | MOLECULAR-DYNAMICS INVESTIGATIONS | Models, Theoretical | Thermodynamics | Algorithms | Neural Networks (Computer)
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 06/2016, Volume 7, Issue 11, pp. 1978 - 1983
The deactivation mechanism after ultraviolet irradiation of 2-thiouracil has been investigated using nonadiabatic dynamics simulations at the MS-CASPT2 level... 
TRIPLET-STATES | MOLECULAR-DYNAMICS | DNA BASES | GROUND-STATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | NONRADIATIVE DECAY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MECHANISMS | EXCITED-STATE DYNAMICS | URACIL | THERAPY | Quantum Theory | Thiouracil - chemistry | Time Factors | Molecular Dynamics Simulation | Letter
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 09/2015, Volume 115, Issue 18, pp. 1215 - 1231
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2016, Volume 12, Issue 3, pp. 1207 - 1219
A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring... 
CHROMOPHORE | PROGRAM SYSTEM | COLUMBUS | NONADIABATIC COUPLING TERMS | QUANTUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | DYNAMICS | SURFACE | CHEMISTRY, PHYSICAL | LEVEL | DENSITY-MATRICES | Algorithms | Computer simulation | Computation | Strategy | Wave functions | Computational efficiency | Formalism | Displacement
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2018, Volume 57, Issue 24, pp. 6978 - 6980
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 24, p. 241709
We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system’s geometry for use in the prediction of chemical properties... 
ENERGY SURFACES | MODELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | NEURAL-NETWORK POTENTIALS | ACCURACY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 20, p. 204302
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the SHARC method,... 
SVL FLUORESCENCE-SPECTRA | ROTATIONAL STRUCTURE | SULFUR-DIOXIDE | BAND SYSTEM | POTENTIAL-ENERGY SURFACES | ABSORPTION-SPECTRUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | JET-COOLED (SO2)-S-32 | ADIABATIC REPRESENTATION | INITIO MOLECULAR-DYNAMICS | ELECTRONIC STATES
Journal Article
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2016, Volume 116, Issue 6, p. 063002
We study strong-field molecular ionization as a function of pulse duration. Experimental measurements of the photoelectron yield for a number of molecules... 
PHOTOIONIZATION | LASER-PULSES | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | ELECTRONS | PHOTOELECTRON | DYNAMICS | MULTIPHOTON IONIZATION | ATOMS | BASIS-SETS | TIME | Pulse duration | Vibration | Cationic | Ionization | Dynamics | Mathematical analysis | Continuums | Short pulses | Physics - Chemical Physics
Journal Article