We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas
the M06-2X functional is a high-nonlocality functional with double the amount of nonlocal …

Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for
main-group chemistry than for transition metals;(ii) it systematically underestimates reaction …

The pandemic outbreak of coronavirus disease 2019 (COVID-19) is rapidly spreading all
over the world. Reports from China showed that about 20% of patients developed severe
disease, resulting in a fatality of 4%. In the past two months, we clinical immunologists …

Hepatocellular carcinoma is the third leading cause of deaths from cancer worldwide.
Infection with the hepatitis B virus is one of the leading risk factors for developing
hepatocellular carcinoma, particularly in East Asia 1. Although surgical treatment may be …

We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a
full discussion of the new M05 functional, previously presented in a short communication …

Rationale: Use of ACEIs (angiotensin-converting enzyme inhibitors) and ARBs (angiotensin
II receptor blockers) is a major concern for clinicians treating coronavirus disease 2019
(COVID-19) in patients with hypertension. Objective: To determine the association between …

Importance In December 2019, novel coronavirus (2019-nCoV)–infected pneumonia (NCIP)
occurred in Wuhan, China. The number of cases has increased rapidly but information on
the clinical characteristics of affected patients is limited. Objective To describe the …

We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The
functional is designed to capture the main dependence of the exchange-correlation energy …

The novel coronavirus disease (COVID-19) has been rapidly transmitted in China, Macau,
Hong Kong, and other Asian and European counterparts. This COVID-19 epidemic has
aroused increasing attention nationwide. Patients, health professionals, and the general …

In December 2019, a new type viral pneumonia cases occurred in Wuhan, Hubei Province;
and then named “2019 novel coronavirus (2019-nCoV)” by the World Health Organization
(WHO) on 12 January 2020. For it is a never been experienced respiratory disease before …