Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25770
Abstract: A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their dependence on simple translations and rotations of the molecule under consideration.… read more here.
Keywords: potential energy; instanton rate; energy; energy surfaces ... See more keywords
Potential Energy Surfaces of Vinylogous Wolff Rearrangement: NBO Analysis and Molecular Dynamic Simulation
Sign Up to like & getrecommendations! Published in 2021 at "ChemistryOpen"
DOI: 10.1002/open.202100049
Abstract: Abstract The potential energy surfaces of the Vinylogous Wolff Rearrangement, an alternative process for the Wolff Rearrangement that takes place β,γ‐unsaturated diazoketones have been fully explored employing M062X model chemistry and in a complementary task… read more here.
Keywords: potential energy; wolff rearrangement; energy; analysis ... See more keywords
Potential Energy Surfaces for Water Interacting with Heteronuclear Diatomic Molecules: H2O–HF as a Case Study
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138692
Abstract: Abstract We present an analytical model, suitable for molecular dynamics applications, of a five-dimension potential energy surface, based on the expansion in spherical harmonics, for non-linear-triatomic molecule (C2v) - diatomic-heteronuclear molecule systems, with both molecules… read more here.
Keywords: case study; potential energy; surfaces water; energy surfaces ... See more keywords
Determination of the potential energy surfaces of some hydrocarbon refrigerants and their gas transport properties via semi-empirically based assessment
Sign Up to like & getrecommendations! Published in 2018 at "Results in physics"
DOI: 10.1016/j.rinp.2018.07.041
Abstract: Abstract Effective and isotropic potentials of three hydrocarbon refrigerants were determined from an iterative inversion procedure, including ethylene (R1150), isobutane (R600a), and neopentane (R601b). By employing the inverted potentials, predictions of transport properties were performed… read more here.
Keywords: potential energy; hydrocarbon refrigerants; transport properties; energy surfaces ... See more keywords
Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00858
Abstract: The interplay of electronic excitations and structural changes in molecules impacts nonradiative decay and charge transfer in the excited state, thus influencing excited-state lifetimes and photocatalytic reaction rates in optoelectronic and energy devices. To capture… read more here.
Keywords: state; potential energy; excited state; energy surfaces ... See more keywords
Applicability of the Thawed Gaussian Wavepacket Dynamics to the Calculation of Vibronic Spectra of Molecules with Double-Well Potential Energy Surfaces.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00030
Abstract: Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and limitations of the recently proposed single-Hessian thawed Gaussian… read more here.
Keywords: well potential; energy surfaces; potential energy; energy ... See more keywords
Nonadiabatic Wave Packet Dynamics with Ab Initio Cavity-Born-Oppenheimer Potential Energy Surfaces
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01154
Abstract: Strong coupling of molecules with quantized electromagnetic fields can reshape their potential energy surfaces by forming dressed states. In such a scenario, it is possible to manipulate the dynamics of the molecule and open new… read more here.
Keywords: cavity; cavity born; energy surfaces; nonadiabatic wave ... See more keywords
Accuracy of spin-component scaled CC2 excitation energies and potential energy surfaces.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00676
Abstract: Benchmark calculations with the Spin-Component-Scaled CC2 variants SCS-CC2 and SOS-CC2 are presented for the electronically excited valence and Rydberg states of small and medium sized molecules. Besides the vertical excitation energies and excited state gradients,… read more here.
Keywords: potential energy; spin component; energy surfaces; excitation energies ... See more keywords
Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the ROBOSURFER Program System.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b01006
Abstract: The construction of high-dimensional global potential energy surfaces (PESs) from ab-initio data has been a major challenge for decades. Advances in computer hardware, electronic structure theory and PES fitting methods have greatly alleviated many challenges… read more here.
Keywords: potential energy; high dimensional; robosurfer program; system ... See more keywords
Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c01540
Abstract: Ab initio intermolecular potential energy surfaces (PES) of N2-NO have been constructed at the level of theory CCSD(T) with the augmented correlation-consistent basis sets aug-cc-pVmZ (with m = 2, 3, 4). The nitrogen in the… read more here.
Keywords: potential energy; initio; initio intermolecular; energy surfaces ... See more keywords
Accurate Potential Energy Surfaces for the Three Lowest Electronic States of N(2D) + H2(X1∑g+) Scattering Reaction
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.9b01395
Abstract: The three lowest full three-dimensional adiabatic and three diabatic global potential energy surfaces are reported for the title system. The accurate ab initio method (MCSCF/MRCI) with larger basis sets (aug-cc-pVQZ) is used to reduce the… read more here.
Keywords: potential energy; energy surfaces; three lowest; reaction ... See more keywords