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1.
Comparative molecular dynamics simulations provided insights into the mechanisms of cold-adaption of alginate lyases from the PL7 family.
Extremophiles
; 28(2): 24, 2024 Apr 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-38598094
2.
Multi-fidelity machine learning for predicting bandgaps of nonlinear optical crystals.
Phys Chem Chem Phys
; 26(22): 16378-16387, 2024 Jun 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-38805360
3.
Phosphorus-Mediated Local Charge Distribution of N-Configuration Adsorption Sites with Enhanced Zincophilicity and Hydrophilicity for High-Energy-Density Zn-Ion Hybrid Supercapacitors.
Small
; 19(45): e2302629, 2023 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-37431237
4.
Understanding the Excited-State Relaxation Mechanisms of Xanthophyll Lutein by Multi-configurational Electronic Structure Calculations.
J Chem Inf Model
; 63(15): 4679-4690, 2023 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-37489739
5.
Quantum mechanics/molecular mechanics studies on mechanistic photophysics of cytosine aza-analogues: 2,4-diamino-1,3,5-triazine and 2-amino-1,3,5-triazine in aqueous solution.
Phys Chem Chem Phys
; 25(11): 7669-7680, 2023 Mar 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-36857660
6.
Quantum mechanics/molecular mechanics studies on the excited-state decay mechanisms of cytidine aza-analogues: 5-azacytidine and 2'-deoxy-5-azacytidine in aqueous solution.
Phys Chem Chem Phys
; 25(38): 26258-26269, 2023 Oct 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-37743787
7.
Improved Interfacial Ion Migration and Deposition through the Chain-Liquid Synergistic Effect by a Carboxylated Hydrogel Electrolyte for Stable Zinc Metal Anodes.
Angew Chem Int Ed Engl
; 62(42): e202310970, 2023 Oct 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-37644643
8.
Modulating Cation Migration and Deposition with Xylitol Additive and Oriented Reconstruction of Hydrogen Bonds for Stable Zinc Anodes.
Angew Chem Int Ed Engl
; 62(10): e202218872, 2023 Mar 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-36647214
9.
Selectively Identifying Exposed-over-Unexposed C-C+ Pairs in Human Telomeric i-Motif Structures with Length-Dependent Polymorphism.
Anal Chem
; 94(43): 14994-15001, 2022 11 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-36263663
10.
Quantum mechanics/molecular mechanics studies on excited state decay pathways of 5-azacytosine in aqueous solution.
Phys Chem Chem Phys
; 24(45): 27793-27803, 2022 Nov 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-36349893
11.
A theoretical insight into excited-state decay and proton transfer of p-nitrophenylphenol in the gas phase and methanol solution.
Phys Chem Chem Phys
; 24(34): 20517-20529, 2022 Aug 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-35993921
12.
Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution.
Phys Chem Chem Phys
; 24(48): 29918-29926, 2022 Dec 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-36468632
13.
Generalized Ab Initio Nonadiabatic Dynamics Simulation Methods from Molecular to Extended Systems.
J Phys Chem A
; 126(11): 1789-1804, 2022 Mar 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-35266391
14.
Comparative genomics reveals broad genetic diversity, extensive recombination and nascent ecological adaptation in Micrococcus luteus.
BMC Genomics
; 22(1): 124, 2021 Feb 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-33602135
15.
Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations.
Phys Chem Chem Phys
; 23(48): 27124-27149, 2021 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-34849517
16.
MS-CASPT2 studies on the mechanistic photophysics of tellurium-substituted guanine and cytosine.
Phys Chem Chem Phys
; 23(21): 12421-12430, 2021 Jun 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34028476
17.
Nonadiabatic dynamics simulation of photoinduced ring-opening reaction of 2(5H)-thiophenone with internal conversion and intersystem crossing.
Phys Chem Chem Phys
; 23(16): 9867-9877, 2021 Apr 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33908501
18.
Mechanistic Photophysics of Tellurium-Substituted Uracils: Insights from Multistate Complete-Active-Space Second-Order Perturbation Calculations.
J Phys Chem A
; 125(40): 8816-8826, 2021 Oct 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-34606278
19.
Shewanella polaris sp. nov., a psychrotolerant bacterium isolated from Arctic brown algae.
Int J Syst Evol Microbiol
; 70(3): 2096-2102, 2020 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-31999242
20.
Theoretical studies on the photochemistry of 2-nitrofluorene in the gas phase and acetonitrile solution.
Phys Chem Chem Phys
; 22(29): 16772-16782, 2020 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-32662496