期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (4)
Classical density functional theory (DFT) has proven to be a sophisticated and efficient approach for investigating charge systems. In DFT, the excess......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6)
The objective of investigating macroscopic polymer properties with a low computing cost and a high resolution has led to the development of efficient ......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7)
Modifying pair-specific Lennard-Jones parameters through the nonbonded FIX (NBFIX) feature of the CHARMM36 force field has proven cost-effective for i......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (8)
A computational protocol for simulating time-resolved photoelectron signals of medium-sized molecules is presented. The procedure is based on a trajec......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7)
We propose a new approach to simulate four-wave-mixing signals of molecular systems at finite temperatures by combining the multiconfigurational Ehren......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6)
Chemiluminescence (CL) utilizing four-membered cyclic peroxides is one of the most useful analytical techniques. Up to now, the CL mechanisms for nonk......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7)
Amid collective-variable (CV)-based importance-sampling algorithms, a hybrid of the extended adaptive biasing force and the well-tempered metadynamics......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6)
Biomolecules with metal ion(s) (e.g., metalloproteins) play many important biological roles. However, accurate structural determination of metalloprot......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (8)
We present and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's GW approximation by adding the full sec......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (7)
There is an increasing demand for free-energy calculations using ab initio molecular dynamics these days. Metadynamics (MetaD) is frequently utilized ......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (4)
A hybrid density-potential functional of an electrochemical interface that encompasses major effects in the contacting metal and electrolyte phases is......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (5)
Apart from being the most common mechanism of regulating protein function and transmitting signals throughout the cell, phosphorylation has an ability......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6)
In silico screening of drug-target interactions is a key part of the drug discovery process. Changes in the drug scaffold via contraction or expansion......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (6)
Four-component Dirac-Hartree-Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, t......
期刊： JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021; 17 (2)
A double exponential (DE) functional form for Lennard-Jones (LJ) interactions, proposed in our previous study, has many advantages over LJ potentials ......
