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1.
Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments.
J Chem Phys
; 155(3): 034110, 2021 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-34293897
2.
Unveiling Noncovalent Interactions in Imidazolium, Pyrrolidinium, or Quaternary Ammonium Cation and Acetate Anion Based Protic Ionic Liquids: Structure and Spectral Characteristics.
J Phys Chem A
; 122(30): 6225-6235, 2018 Aug 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-29965775
3.
A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.
J Chem Phys
; 147(7): 074107, 2017 Aug 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-28830152
4.
Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.
J Chem Phys
; 146(16): 164104, 2017 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28456206
5.
Probing Molecular Interactions in Functionalized Asymmetric Quaternary Ammonium-Based Dicationic Ionic Liquids.
J Phys Chem A
; 120(39): 7732-7744, 2016 Oct 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-27617590
6.
Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.
J Chem Phys
; 145(3): 034108, 2016 Jul 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-27448875
7.
Ionization potential optimized double-hybrid density functional approximations.
J Chem Phys
; 145(10): 104106, 2016 Sep 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-27634250
8.
Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.
J Chem Phys
; 140(18): 18A534, 2014 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-24832342
9.
Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals.
J Chem Phys
; 139(17): 174103, 2013 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-24206283
10.
Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond.
J Chem Phys
; 136(4): 044105, 2012 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-22299859
11.
Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?
J Chem Phys
; 137(13): 134102, 2012 Oct 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-23039580
12.
Double zero tillage and foliar phosphorus fertilization coupled with microbial inoculants enhance maize productivity and quality in a maize-wheat rotation.
Sci Rep
; 12(1): 3161, 2022 02 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-35210519
13.
Modeling protic dicationic ionic liquids based on quaternary ammonium, imidazolium or pyrrolidinium cations and bis(trifluoromethanesulfonyl)imide anion: Structure and spectral characteristics.
J Mol Graph Model
; 85: 304-315, 2018 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-30273773
14.
Primary Pulmonary Lymphoma Presenting with Superior Vena Cava Syndrome in a Young Female.
Case Rep Pulmonol
; 2017: 1937107, 2017.
Artículo
en Inglés
| MEDLINE | ID: mdl-28932613
15.
Sudden cardiac arrest as a rare presentation of myxedema coma: case report.
J Community Hosp Intern Med Perspect
; 7(5): 318-320, 2017.
Artículo
en Inglés
| MEDLINE | ID: mdl-29147476
16.
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
J Chem Theory Comput
; 13(7): 3185-3197, 2017 Jul 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-28489372
17.
Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.
J Chem Theory Comput
; 12(1): 144-56, 2016 Jan 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26584082
18.
Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling.
J Chem Theory Comput
; 9(4): 1932-48, 2013 Apr 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-26583544
19.
Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange.
J Chem Theory Comput
; 9(2): 1052-67, 2013 Feb 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26588748
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