A perturbative approximation to DFT/MRCI: DFT/MRCI(2) (English)
- New search for: Neville, Simon P.
- New search for: Schuurman, Michael S.
- New search for: Neville, Simon P.
- New search for: Schuurman, Michael S.
In:
The Journal of Chemical Physics
;
157
, 16
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11
;
2022
- Article (Journal) / Electronic Resource
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Title:A perturbative approximation to DFT/MRCI: DFT/MRCI(2)
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Additional title:S. P. Neville and M. S. Schuurman
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Contributors:Neville, Simon P. ( author ) / Schuurman, Michael S. ( author )
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Published in:The Journal of Chemical Physics ; 157, 16 ; 11
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2022-10-28
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Size:11 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 157, Issue 16
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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4-component relativistic Hamiltonian with effective QED potentials for molecular calculationsSunaga, Ayaki / Salman, Maen / Saue, Trond et al. | 2022
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Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)Balasubramani, Sree Ganesh / Voora, Vamsee K. / Furche, Filipp et al. | 2022
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A perturbative approximation to DFT/MRCI: DFT/MRCI(2)Neville, Simon P. / Schuurman, Michael S. et al. | 2022
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Frenkel exciton photodynamics of self-assembled monolayers of azobiphenylsSangiogo Gil, Eduarda / Persico, Maurizio / Granucci, Giovanni et al. | 2022
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Perspective: Mechanistic investigations of photocatalytic processes with time-resolved optical spectroscopyWang, Chen / Malinoski, Aaron et al. | 2022
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Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopyLaRue, Jerry / Liu, Boyang / Rodrigues, Gabriel L. S. / Liu, Chang / Garrido Torres, Jose Antonio / Schreck, Simon / Diesen, Elias / Weston, Matthew / Ogasawara, Hirohito / Perakis, Fivos et al. | 2022
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Ensemble inequivalence and negative extensibility in a strongly stretched wormlike chain with fluctuating bending stiffnessBenetatos, Panayotis et al. | 2022
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Experimental and theoretical investigation of the ArICl van der Waals complexes in the valence and ion-pair statesLukashov, Sergei S. / Martynov, Ivan I. / Poretsky, Sergey A. / Pravilov, Anatoly M. / Sivokhina, Mariia M. et al. | 2022
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Thermodynamics, formation dynamics, and structural correlations in the bulk amorphous phase of the phase-field crystal modelAbdalla, Shaho / Archer, Andrew J. / Gránásy, László / Tóth, Gyula I. et al. | 2022
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A dynamical model for Brownian molecular motors driven by inelastic electron tunnelingRibetto, Federico D. / Deghi, Sebastián E. / Calvo, Hernán L. / Bustos-Marún, Raúl A. et al. | 2022
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Interatomic force from neural network based variational quantum Monte CarloQian, Yubing / Fu, Weizhong / Ren, Weiluo / Chen, Ji et al. | 2022
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Two-dimensional tellurium superstructures on Au(111) surfacesThupakula, Umamahesh / Laha, Priya / Lippertz, Gertjan / Schouteden, Koen / Netsou, Asteriona-Maria / Seliverstov, Aleksandr / Terryn, Herman / Pereira, Lino M. C. / Van Haesendonck, Chris et al. | 2022
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Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitalsJørgensen, Frederik Kamper / Kjellgren, Erik Rosendahl / Jensen, Hans Jørgen Aagaard / Hedegård, Erik Donovan et al. | 2022
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Polariton enhanced free charge carrier generation in donor–acceptor cavity systems by a second-hybridization mechanismWu, Weijun / Sifain, Andrew E. / Delpo, Courtney A. / Scholes, Gregory D. et al. | 2022
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The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitalsMisenkova, Debora / Lemken, Florian / Repisky, Michal / Noga, Jozef / Malkina, Olga L. / Komorovsky, Stanislav et al. | 2022
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Transfer of phase coherence by the dipolar field in total correlation liquid state nuclear magnetic resonance spectroscopyPelupessy, Philippe et al. | 2022
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Erratum: “Simulations of nonradiative processes in semiconductor nanocrystals” [J. Chem. Phys. 157, 020901 (2022)]Jasrasaria, Dipti / Weinberg, Daniel / Philbin, John P. / Rabani, Eran et al. | 2022
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Multistate electronic quenching: Nonadiabatic pathways in NO A 2Σ+ + 3 scatteringSoulié, Clément / Paterson, Martin J. et al. | 2022
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A wave function correction-based approach to the identification of resonances for vibrational perturbation theoryBoyer, Mark A. / McCoy, Anne B. et al. | 2022
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Percolation in binary mixtures of linkers and particles: Chaining vs branchingGouveia, M. / Dias, C. S. / Tavares, J. M. et al. | 2022
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Nonadiabatic transition paths from quantum jump trajectoriesAnderson, Michelle C. / Schile, Addison J. / Limmer, David T. et al. | 2022
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Structural correlations and phase separation in binary mixtures of charged and neutral colloidsAllahyarov, Elshad / Löwen, Hartmut et al. | 2022
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Transient vibration and product formation of photoexcited CS2 measured by time-resolved x-ray scatteringGabalski, Ian / Sere, Malick / Acheson, Kyle / Allum, Felix / Boutet, Sébastien / Dixit, Gopal / Forbes, Ruaridh / Glownia, James M. / Goff, Nathan / Hegazy, Kareem et al. | 2022
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Optical readout of singlet fission biexcitons in a heteroacene with photoluminescence detected magnetic resonanceJoshi, Gajadhar / Dill, Ryan D. / Thorley, Karl J. / Anthony, John E. / Reid, Obadiah G. / Johnson, Justin C. et al. | 2022
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Numerical study of pure rotational fs/ps CARS coherence beating at high pressure and for multi-species rotation-vibration non-equilibrium thermometryChen, Timothy Y. / Kliewer, Christopher J. et al. | 2022
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Distinct impacts of polar and nematic self-propulsion on active unjammingVenkatesh, Varun / Mondal, Chandana / Doostmohammadi, Amin et al. | 2022
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Multiparticle orientational correlations are responsible for the nonlinear dielectric effect: Analysis of temperature-dependent measurements for glycerolMatyushov, Dmitry V. et al. | 2022
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Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipolesPei, Zheng / Mao, Yuezhi / Shao, Yihan / Liang, WanZhen et al. | 2022
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PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics dataWu, Qin / Avanesian, Talin / Qu, Xiaohui / Van Dam, Hubertus et al. | 2022
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Detailed dynamics of discrete Gaussian semiflexible chains with arbitrary stiffness along the contourTejedor, Andrés R. / Tejedor, Jaime R. / Ramírez, Jorge et al. | 2022
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Nonphononic spectrum of two-dimensional structural glassesLerner, Edan / Bouchbinder, Eran et al. | 2022
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Nonlinear optical limiting property of the carboxyl-functionalized Ti3C2 MXene nanosheetsLi, Yuren / Si, Jinhai / Yan, Lihe / Fan, Zhaolin / Liang, Zezhou / Hou, Xun et al. | 2022
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A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization groupZhai, Huanchen / Chan, Garnet Kin-Lic et al. | 2022
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Extended coupled-states approximation for full-dimensional quantum treatments of rovibrationally inelastic scattering between atoms and triatomic moleculesYang, Dongzheng / Xie, Daiqian / Guo, Hua et al. | 2022
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Erratum: “Legendre-spectral Dyson equation solver with super-exponential convergence” [J. Chem. Phys. 152, 134107 (2020)]Dong, Xinyang / Zgid, Dominika / Gull, Emanuel / Strand, Hugo U. R. et al. | 2022
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A laboratory frame density matrix for ultrafast quantum molecular dynamicsGregory, Margaret / Neville, Simon / Schuurman, Michael / Makhija, Varun et al. | 2022
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Resolving the odd–even oscillation of water dissociation at rutile TiO2(110)–water interface by machine learning accelerated molecular dynamicsZhuang, Yong-Bin / Bi, Rui-Hao / Cheng, Jun et al. | 2022
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Reinvestigation of the Herzberg-Lagerqvist-Malmberg transitions of C2 in vacuum ultraviolet region and the implications for astronomical observationsYin, Tonghui / Ma, Liying / Cheng, Min / Gao, Hong et al. | 2022
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Relative energies without electronic perturbations via alchemical integral transformKrug, Simon León / von Rudorff, Guido Falk / von Lilienfeld, O. Anatole et al. | 2022