Detalhe da pesquisa
1.
Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38530010
2.
Turning Red without Feeling EmbarrassedâXanthenium-Based Photocages for Red-Light-Activated Phototherapeutics.
J Am Chem Soc
; 2023 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36752773
3.
Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods.
J Chem Phys
; 158(2): 024110, 2023 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36641408
4.
Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges.
J Phys Chem A
; 126(15): 2417-2429, 2022 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35394778
5.
Performance of Multilevel Methods for Excited States.
J Phys Chem A
; 126(37): 6548-6557, 2022 Sep 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36095318
6.
Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections.
J Chem Phys
; 154(16): 164114, 2021 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33940810
7.
Size-consistent explicitly correlated triple excitation correction.
J Chem Phys
; 155(3): 034107, 2021 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34293884
8.
Conditionally Activatable Visible-Light Photocages.
J Am Chem Soc
; 142(35): 15164-15171, 2020 09 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32786783
9.
The MRCC program system: Accurate quantum chemistry from water to proteins.
J Chem Phys
; 152(7): 074107, 2020 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32087669
10.
Binding Modes of a Phenylpyridinium Styryl Fluorescent Dye with Cucurbiturils.
Molecules
; 25(21)2020 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-33153219
11.
Thermochemistry of Uracil, Thymine, Cytosine, and Adenine.
J Phys Chem A
; 123(18): 4057-4067, 2019 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-30977653
12.
Experimental evidence of TICT state in 4-piperidinyl-1,8-naphthalimide - a kinetic and mechanistic study.
Phys Chem Chem Phys
; 20(15): 10155-10164, 2018 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-29589611
13.
High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes.
J Phys Chem A
; 122(28): 5993-6006, 2018 Jul 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29939026
14.
Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals.
J Chem Phys
; 149(12): 124101, 2018 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30278674
15.
Novel strategy to implement active-space coupled-cluster methods.
J Chem Phys
; 148(12): 124108, 2018 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29604813
16.
An uracil-linked hydroxyflavone probe for the recognition of ATP.
Beilstein J Org Chem
; 14: 747-755, 2018.
Artigo
em Inglês
| MEDLINE | ID: mdl-29719572
17.
Accurate Theoretical Thermochemistry for Fluoroethyl Radicals.
J Phys Chem A
; 121(5): 1153-1162, 2017 Feb 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-28071901
18.
Efficient evaluation of three-center Coulomb integrals.
J Chem Phys
; 146(20): 204101, 2017 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28571354
19.
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions.
J Chem Phys
; 146(19): 194102, 2017 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28527453
20.
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.
J Chem Phys
; 146(21): 214106, 2017 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28576082