Pavošević F - Search Results

1

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride.

Pavošević F, Hammes-Schiffer S. Pavošević F, et al. J Chem Phys. 2019 Apr 28;150(16):161102. doi: 10.1063/1.5094035. J Chem Phys. 2019. PMID: 31042898

2

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework.

Pavošević F, Culpitt T, Hammes-Schiffer S. Pavošević F, et al. J Chem Theory Comput. 2019 Jan 8;15(1):338-347. doi: 10.1021/acs.jctc.8b01120. Epub 2018 Dec 24. J Chem Theory Comput. 2019. PMID: 30525610

3

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.

Yang Y, Schneider PE, Culpitt T, Pavošević F, Hammes-Schiffer S. Yang Y, et al. Among authors: pavosevic f. J Phys Chem Lett. 2019 Mar 21;10(6):1167-1172. doi: 10.1021/acs.jpclett.9b00299. Epub 2019 Feb 28. J Phys Chem Lett. 2019. PMID: 30776246

4

Enhancing the applicability of multicomponent time-dependent density functional theory.

Culpitt T, Yang Y, Pavošević F, Tao Z, Hammes-Schiffer S. Culpitt T, et al. Among authors: pavosevic f. J Chem Phys. 2019 May 28;150(20):201101. doi: 10.1063/1.5099093. J Chem Phys. 2019. PMID: 31153172

5

Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework.

Schneider PE, Pavošević F, Hammes-Schiffer S. Schneider PE, et al. Among authors: pavosevic f. J Phys Chem Lett. 2019 Aug 15;10(16):4639-4643. doi: 10.1021/acs.jpclett.9b01803. Epub 2019 Aug 1. J Phys Chem Lett. 2019. PMID: 31347849

6

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies.

Pavošević F, Hammes-Schiffer S. Pavošević F, et al. J Chem Phys. 2019 Aug 21;151(7):074104. doi: 10.1063/1.5116113. J Chem Phys. 2019. PMID: 31438716

7

Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.

Culpitt T, Yang Y, Schneider PE, Pavošević F, Hammes-Schiffer S. Culpitt T, et al. Among authors: pavosevic f. J Chem Theory Comput. 2019 Dec 10;15(12):6840-6849. doi: 10.1021/acs.jctc.9b00665. Epub 2019 Nov 4. J Chem Theory Comput. 2019. PMID: 31618582

8

Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost.

Pavošević F, Rousseau BJG, Hammes-Schiffer S. Pavošević F, et al. J Phys Chem Lett. 2020 Feb 20;11(4):1578-1583. doi: 10.1021/acs.jpclett.0c00090. Epub 2020 Feb 11. J Phys Chem Lett. 2020. PMID: 31999121

9

Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics beyond the Born-Oppenheimer Approximation.

Zhao L, Tao Z, Pavošević F, Wildman A, Hammes-Schiffer S, Li X. Zhao L, et al. Among authors: pavosevic f. J Phys Chem Lett. 2020 May 21;11(10):4052-4058. doi: 10.1021/acs.jpclett.0c00701. Epub 2020 May 7. J Phys Chem Lett. 2020. PMID: 32251589

10

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method.

Pavošević F, Culpitt T, Hammes-Schiffer S. Pavošević F, et al. Chem Rev. 2020 May 13;120(9):4222-4253. doi: 10.1021/acs.chemrev.9b00798. Epub 2020 Apr 13. Chem Rev. 2020. PMID: 32283015

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