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Literature DB >> 22176553

Explicitly correlated R12/F12 methods for electronic structure.

Liguo Kong¹, Florian A Bischoff, Edward F Valeev.

Abstract

Year: 2011 PMID： 22176553 DOI： 10.1021/cr200204r

Source DB: PubMed Journal: Chem Rev ISSN： 0009-2665 Impact factor: 60.622

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18 in total

1. Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions.

Authors: Henry F Schurkus; Arne Luenser; Christian Ochsenfeld
Journal: J Chem Phys Date: 2017-06-07 Impact factor: 3.488

2. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors: Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal: Chem Rev Date: 2018-10-30 Impact factor: 60.622

3. COBRAMM 2.0 - A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.

Authors: Oliver Weingart; Artur Nenov; Piero Altoè; Ivan Rivalta; Javier Segarra-Martí; Irina Dokukina; Marco Garavelli
Journal: J Mol Model Date: 2018-09-03 Impact factor: 1.810

4. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

Authors: Rui-Jie Xue; Adam Grofe; He Yin; Zexing Qu; Jiali Gao; Hui Li
Journal: J Chem Theory Comput Date: 2016-12-07 Impact factor: 6.006

5. Rates and Yields of Unimolecular Reactions Producing Highly Oxidized Peroxy Radicals in the OH-Induced Autoxidation of α-Pinene, β-Pinene, and Limonene.

Authors: Ivan R Piletic; Tadeusz E Kleindienst
Journal: J Phys Chem A Date: 2022-01-03 Impact factor: 2.781

10. Transition-metal-mediated reduction and reversible double-cyclization of cyanuric triazide to an asymmetric bitetrazolate involving cleavage of the six-membered aromatic ring.

Authors: Shivaiah Vaddypally; Vitaly G Kiselev; Alex N Byrne; C Franklin Goldsmith; Michael J Zdilla
Journal: Chem Sci Date: 2020-12-08 Impact factor: 9.825

Explicitly correlated R12/F12 methods for electronic structure.

1. Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions.

2. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

3. COBRAMM 2.0 - A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.

4. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

5. Rates and Yields of Unimolecular Reactions Producing Highly Oxidized Peroxy Radicals in the OH-Induced Autoxidation of α-Pinene, β-Pinene, and Limonene.

6. MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?

7. Hylleraas-Configuration Interaction study of the ¹S ground state of the negative Li ion.

8. Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

9. Bouncing off walls - widths of exit channels from shallow minima can dominate selectivity control.

10. Transition-metal-mediated reduction and reversible double-cyclization of cyanuric triazide to an asymmetric bitetrazolate involving cleavage of the six-membered aromatic ring.