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1.
Photo- and Metal-Mediated Deconstructive Approaches to Cyclic Aliphatic Amine Diversification.
J Am Chem Soc
; 145(20): 11245-11257, 2023 May 24.
Artículo
Inglés
| MEDLINE | ID: mdl-37171220
2.
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis.
J Comput Chem
; 43(22): 1495-1503, 2022 Aug 15.
Artículo
Inglés
| MEDLINE | ID: mdl-35737590
3.
Structurally Precise Two-Transition-Metal Water Oxidation Catalysts: Quantifying Adjacent 3d Metals by Synchrotron X-Radiation Anomalous Dispersion Scattering.
Inorg Chem
; 61(16): 6252-6262, 2022 Apr 25.
Artículo
Inglés
| MEDLINE | ID: mdl-35416667
4.
A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study.
J Chem Phys
; 157(15): 154303, 2022 Oct 21.
Artículo
Inglés
| MEDLINE | ID: mdl-36272791
5.
Enhanced intersystem crossing of boron dipyrromethene by TEMPO radical.
J Chem Phys
; 153(15): 154201, 2020 Oct 21.
Artículo
Inglés
| MEDLINE | ID: mdl-33092372
6.
A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles.
J Comput Chem
; 40(1): 212-221, 2019 Jan 05.
Artículo
Inglés
| MEDLINE | ID: mdl-30284306
7.
The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0-5 eV.
J Comput Chem
; 40(2): 430-446, 2019 Jan 15.
Artículo
Inglés
| MEDLINE | ID: mdl-30548650
8.
Size dependent charge separation and recombination in CsPbI3 perovskite quantum dots.
J Chem Phys
; 151(7): 074705, 2019 Aug 21.
Artículo
Inglés
| MEDLINE | ID: mdl-31438693
9.
Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering.
J Chem Phys
; 150(12): 124704, 2019 Mar 28.
Artículo
Inglés
| MEDLINE | ID: mdl-30927884
10.
Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization.
Chem Soc Rev
; 43(14): 5009-31, 2014 Jul 21.
Artículo
Inglés
| MEDLINE | ID: mdl-24626313
11.
Extending metal-to-polyoxometalate charge transfer lifetimes: the effect of heterometal location.
Chemistry
; 20(15): 4297-307, 2014 Apr 07.
Artículo
Inglés
| MEDLINE | ID: mdl-24604763
12.
Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface.
J Phys Chem Lett
; 15(19): 5070-5075, 2024 May 16.
Artículo
Inglés
| MEDLINE | ID: mdl-38701515
13.
Synthesis, structures, and photochemistry of tricarbonyl metal polyoxoanion complexes, [X2W20O70{M(CO)3}2]12 (X = Sb, Bi and M = Re, Mn).
Inorg Chem
; 52(2): 671-8, 2013 Jan 18.
Artículo
Inglés
| MEDLINE | ID: mdl-23286348
14.
An inorganic chromophore based on a molecular oxide supported metal carbonyl cluster: [P2W17O61{Re(CO)3}3{ORb(H2O)}(µ3-OH)]9-.
Inorg Chem
; 52(23): 13490-5, 2013 Dec 02.
Artículo
Inglés
| MEDLINE | ID: mdl-24236503
15.
Parameterization of reactive force field: dynamics of the [Nb6O19H(x)]((8-x)-) Lindqvist polyoxoanion in bulk water.
J Phys Chem A
; 117(32): 6967-74, 2013 Aug 15.
Artículo
Inglés
| MEDLINE | ID: mdl-23394309
16.
Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials.
J Chem Theory Comput
; 19(17): 5690-5700, 2023 Sep 12.
Artículo
Inglés
| MEDLINE | ID: mdl-37561135
17.
Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines.
Top Catal
; 65(1-4): 418-432, 2022 Feb.
Artículo
Inglés
| MEDLINE | ID: mdl-35197715
18.
On the Cartesian Representation of the Molecular Polarizability Tensor Surface by Polynomial Fitting to Ab Initio Data.
J Chem Theory Comput
; 18(1): 37-45, 2022 Jan 11.
Artículo
Inglés
| MEDLINE | ID: mdl-34958587
19.
A solvent-free solid catalyst for the selective and color-indicating ambient-air removal of sulfur mustard.
Commun Chem
; 4(1): 33, 2021 Mar 08.
Artículo
Inglés
| MEDLINE | ID: mdl-36697596
20.
Computational studies of the geometry and electronic structure of an all-inorganic and homogeneous tetra-Ru-polyoxotungstate catalyst for water oxidation and its four subsequent one-electron oxidized forms.
J Phys Chem A
; 114(1): 535-42, 2010 Jan 14.
Artículo
Inglés
| MEDLINE | ID: mdl-19957979