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■ Abbreviation / Long Form : PEC / potential energy curve

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Total Number of Papers: 27
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Abbreviation:   PEC  (>> Co-occurring Abbreviation)
Long Form:   potential energy curve
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No. Year Title Co-occurring Abbreviation
2020 Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene. ESIPT
2018 Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction. QTAIM
2018 The RbSr 2Sigma+ ground state investigated via spectroscopy of hot and ultracold molecules. ---
2017 Quantum Monte Carlo with density matrix: potential energy curve derived properties. ---
2015 An auxiliary-field quantum Monte Carlo study of the chromium dimer. AFQMC
2015 Discontinuities-free complete-active-space state-specific multi-reference coupled cluster theory for describing bond stretching and dissociation. CASCC
2015 Fourier-transform spectroscopy and potential construction of the (2)(1)Pi state in KCs. ---
2014 Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions. ---
2014 Exciplexes with ionic dopants: stability, structure, and experimental relevance of M(+)((2)P)(4)He(n) (M = Sr, Ba). DMC, PES
10  2014 Rovibrational energies and spectroscopic constants for H2O-Ng complexes. ---
11  2013 Fourier-transform spectroscopy and description of low-lying energy levels in the B(1)(1)Pi state of RbCs. SD
12  2013 Non-Born-Oppenheimer potential energy curve: Hydrogen molecular ion with highly accurate free complement method. BO, non-BO
13  2012 Accurate potential energy curves for HeH+ isotopologues. AC, BC, BO, ECG
14  2012 B1(1)Pi state of KCs: high-resolution spectroscopy and description of low-lying energy levels. ---
15  2012 Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM. BEBO, ESIPT, IRC, MS, OHBA, QTAIM, SA
16  2012 Short- and long-range binding of Be with Mg in the X1Sigma+ ground state and in the A1Pi excited state. CI
17  2012 Very accurate potential energy curve of the He2+ ion. ---
18  2011 A CAS study on S-loss and O-loss dissociation mechanisms of the SO(2) (+) ion in the C, D, and E states. CASSCF, MECP
19  2011 Fourier transform spectroscopy and direct potential fit of a shelflike state: application to E(4)1Sigma(+) KCs. CPE, DPF, LIF
20  2011 Very accurate potential energy curve of the LiH molecule. ---
21  2009 A theoretical study on the electronic states and O-loss photodissociation of the NO2(+) ion. MECP
22  2008 Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules. CAS, MP, MP, SR, SSMRPT
23  2008 Theoretical study of pyrazolate-bridged dinuclear platinum(II) complexes: interesting potential energy curve of the lowest energy triplet excited state and phosphorescence spectra. 2-MeTHF, RT
24  2007 Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: significantly large correlation effects and characteristic features of the reaction. Bs, ECPs
25  2006 X, A, B, C, and D states of the C6H5F+ ion studied using multiconfiguration wave functions. CASSCF
26  2005 First principle computational study on the full conformational space of L-proline diamides. PECS, PEHS, PESs
27  2005 Structural requirements for the interaction of 91 hydroxylated polychlorinated biphenyls with estrogen and thyroid hormone receptors. ---