Detalhe da pesquisa
1.
Prosocial motives underlie scientific censorship by scientists: A perspective and research agenda.
Proc Natl Acad Sci U S A
; 120(48): e2301642120, 2023 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37983511
2.
Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase.
J Comput Chem
; 45(12): 878-885, 2024 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38156823
3.
Core-ionization spectrum of liquid water.
Phys Chem Chem Phys
; 26(3): 1845-1859, 2024 Jan 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-38174659
4.
Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38530011
5.
Signatures of the Bromine Atom and Open-Shell Spin Coupling in the X-ray Spectrum of the Bromobenzene Cation.
J Am Chem Soc
; 145(6): 3554-3560, 2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36735829
6.
Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms.
J Am Chem Soc
; 145(24): 13204-13214, 2023 06 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37294056
7.
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians.
J Comput Chem
; 44(3): 367-380, 2023 Jan 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35699152
8.
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD.
J Phys Chem A
; 127(31): 6552-6566, 2023 Aug 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37505075
9.
Influence of Transition Metal Electron Configuration on the Structure of Metal-EDTA Complexes.
J Phys Chem A
; 127(10): 2258-2264, 2023 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36877889
10.
State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks.
J Phys Chem A
; 127(40): 8459-8472, 2023 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37774315
11.
Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework.
J Chem Phys
; 158(5): 054102, 2023 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36754800
12.
Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes.
J Chem Phys
; 159(6)2023 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37551803
13.
The Auger spectrum of benzene.
J Chem Phys
; 158(6): 064109, 2023 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36792526
14.
Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion.
Phys Chem Chem Phys
; 24(38): 23367-23381, 2022 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36129043
15.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
16.
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations.
J Chem Phys
; 157(22): 224110, 2022 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36546805
17.
Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole.
J Chem Phys
; 157(20): 204305, 2022 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36456223
18.
Reply to Darlow and Gray: Censorship is exclusion.
Proc Natl Acad Sci U S A
; 121(21): e2404156121, 2024 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38739797
19.
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks.
J Chem Phys
; 154(8): 084125, 2021 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33639736
20.
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation.
J Chem Phys
; 154(8): 084124, 2021 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33639760