Detalhe da pesquisa
1.
Some Recent Advances in Density-Based Reactivity Theory.
J Phys Chem A
; 128(7): 1183-1196, 2024 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38329898
2.
Flexible Ansatz for N-Body Perturbation Theory.
J Phys Chem A
; 128(17): 3458-3467, 2024 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-38651558
3.
Energy is not a convex function of particle number for r-k interparticle potentials with k > log34.
J Chem Phys
; 160(4)2024 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38275194
4.
The tale of HORTON: Lessons learned in a decade of scientific software development.
J Chem Phys
; 160(16)2024 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38651814
5.
Coupled cluster-inspired geminal wavefunctions.
J Chem Phys
; 160(14)2024 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38597308
6.
Grid: A Python library for molecular integration, interpolation, differentiation, and more.
J Chem Phys
; 160(17)2024 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38748031
7.
Chiral Jahn-Teller Distortion in Quasi-Planar Boron Clusters.
Molecules
; 29(7)2024 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38611903
8.
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions.
J Comput Chem
; 44(25): 1998-2015, 2023 Sep 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37526138
9.
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry.
J Comput Chem
; 44(5): 697-709, 2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36440947
10.
Efficient and accurate density-based prediction of macromolecular polarizabilities.
Phys Chem Chem Phys
; 25(3): 2131-2141, 2023 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-36562468
11.
Topological analysis of information-theoretic quantities in density functional theory.
J Chem Phys
; 159(5)2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37548307
12.
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study.
Molecules
; 28(6)2023 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36985548
13.
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
14.
Properties of the density functional response kernels and its implications on chemistry.
J Chem Phys
; 157(11): 114102, 2022 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36137804
15.
Constrained iterative Hirshfeld charges: A variational approach.
J Chem Phys
; 156(19): 194109, 2022 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35597660
16.
Orbital energies and nuclear forces in DFT: Interpretation and validation.
J Comput Chem
; 42(5): 334-343, 2021 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33301201
17.
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.
J Comput Chem
; 42(6): 458-464, 2021 03 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33368350
18.
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.
Chemistry
; 27(19): 6050-6063, 2021 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33368741
19.
Temperature-Dependent Approach to Electronic Charge Transfer.
J Phys Chem A
; 124(26): 5465-5473, 2020 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32501006
20.
CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N2-, H2O-, CH4-, and H2-Dominated Atmospheres.
J Phys Chem A
; 124(41): 8594-8606, 2020 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32961050