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by Coe, JP
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 11/2019, Volume 15, Issue 11, pp. 6179 - 6189
The concept of machine learning configuration interaction (MLCI) (J. Chem. Theory Comput. 2018, 14, 5739), where an artificial neural network (ANN) learns on... 
MONTE-CARLO | DENSITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COUPLED-CLUSTER THEORY | EXCITED-STATES | SURFACES | Potential energy | Microprocessors | Neural networks | Machine learning | Artificial neural networks | Deletion | Learning theory | Carbon monoxide | Configuration interaction | Protocol (computers) | Artificial intelligence
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2018, Volume 500, pp. 80 - 87
We report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and... 
Potential energy curves | Spin-orbit effect | Spectroscopic parameters | Transition dipole moment functions | MRCI | MOLECULE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | THEORETICAL CALCULATION | EXCITED-STATES | PSEUDOPOTENTIALS | SPIN-ORBIT INTERACTION | SPECTROSCOPY | ADIABATIC POTENTIALS | ELECTRONIC STATES | CORE-POLARIZATION
Journal Article
Fuel, ISSN 0016-2361, 01/2019, Volume 236, pp. 1117 - 1127
Neural networks methodology is a tool that allows to get the potential energy curve in cases where the data dispersion does not fit a discrete distribution;... 
Potential energy curves | Neural networks | Asphaltene-asphaltene system | RESIN | MOLECULAR-DYNAMICS | ENERGY & FUELS | BEHAVIOR | PETROLEUM ASPHALTENES | MODEL | PREDICTION | ENGINEERING, CHEMICAL | OIL | SURFACE | AGGREGATION | Analysis | Force and energy
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 09/2019, Volume 235, pp. 120 - 126
Thirty eight doublet electronic states of the Rydberg molecule NaHe are studied by means of numerical solution of the Schrödinger equation using the finite... 
Potential-energy curves | NaHe | Rydberg states | Spectroscopic constants
Journal Article
Fuel, ISSN 0016-2361, 01/2019, Volume 236, p. 1117
Neural networks methodology is a tool that allows to get the potential energy curve in cases where the data dispersion does not fit a discrete distribution;... 
Potential energy | Asphalt | Asphaltenes | Vacuum | Energy | Neural networks | Energy distribution
Journal Article
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, 05/2019, Volume 52, Issue 10, p. 105002
We present development of a genetic algorithm for fitting potential energy curves of diatomic molecules to experimental data. Our approach does not involve any... 
SYSTEM | PHOTOASSOCIATION | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SPECTRAL-LINES | machine learning | genetic algorithm | EVOLUTION | potential energy curves | OPTIMIZATION | OPTICS | SCATTERING | SURFACES
Journal Article
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, ISSN 0022-4073, 09/2019, Volume 235, pp. 120 - 126
Thirty eight doublet electronic states of the Rydberg molecule NaHe are studied by means of numerical solution of the Schrodinger equation using the finite... 
ALKALI-METAL ATOMS | R-MATRIX | Rydberg states | CAF | RARE-GAS | MOLECULES | Potential-energy curves | NaHe | SPECTROSCOPY | Spectroscopic constants | SYSTEMS | SPECTRUM | OPTICS | HELIUM
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2017, Volume 115, Issue 21-22, pp. 2649 - 2657
The equation-of-motion coupled-cluster method for electron affinity calculations has been used to study potential energy curves (PECs) for the Na + 2 molecular... 
Potential energy curves | vibrational energy levels | equation-of-motion coupled cluster method | second-order Douglas-Kroll method | spectroscopic constants | ion | electron affinity
Journal Article
Bulletin of Materials Science, ISSN 0250-4707, 8/2019, Volume 42, Issue 4, pp. 1 - 5
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2017, Volume 115, Issue 21-22, pp. 2649 - 2657
The equation-of-motion coupled-cluster method for electron affinity calculations has been used to study potential energy curves (PECs) for the Na+2 molecular... 
Potential energy curves | vibrational energy levels | equation-of-motion coupled cluster method | ion | spectroscopic constants | electron affinity | second-order Douglas–Kroll method | Potential energy | Energy levels | Basis functions | Mathematical analysis | Electron affinity | Relativism | Relativistic effects
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2015, Volume 143, Issue 21, p. 214107
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2016, Volume 145, Issue 22, p. 224308
This study reports on the prospect for the routine use of Quantum Monte Carlo (QMC) for the electronic structure problem, applying fixed-node Diffusion Monte... 
Potential energy | Organic chemistry | Electron states | Electronic structure | Quantum chemistry | Computer simulation | Parallel processing | Scaling | Wave functions | Configuration interaction | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 16, p. 164122
Various effects of electron correlation accompany molecular bond dissociation, which makes the efficient calculation of potential energy curves a notoriously... 
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | PAIR-DENSITY | EXCHANGE | GENERALIZED GRADIENT APPROXIMATION | ELECTRON CORRELATION | Potential energy | Spin dynamics | Correlation | Mathematical analysis | Chemical bonds | Benchmarks | Density functional theory | Electron spin
Journal Article
Molecular Physics, ISSN 0026-8976, 10/2015, Volume 113, Issue 19-20, pp. 2943 - 2951
Journal Article
Physical Review A, ISSN 2469-9926, 01/2016, Volume 93, Issue 1
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a... 
INTEGRALS | HYDROGEN | STATES | PARTICLES | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ALKALI DIMERS | ATOMS | OPTICS | SCATTERING
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2017, Volume 121, Issue 7, pp. 1480 - 1486
The electron affinity (EA) calculations based on the equation-of-motion coupled cluster method proved to be an efficient scheme in the treatment of potential... 
Potential energy | Potassium compounds | Electron affinity | Analysis | Molecular dynamics | Research | Chemical properties | Electron configuration
Journal Article
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