The general effective fragment potential (EFP) method provides model potentials for any molecule that is derived from first principles, with no empirically fitted parameters. The EFP method has been interfaced with most currently used ab initio single-reference and multireference quantum mechanics (QM) methods, ranging from Hartree-Fock and coupled cluster theory to multireference perturbation ...

In recent year large amount of water and wastewater generated from various industries and produce organic matters and contaminated the water, this organic this organic compound in water poses serious problems to public health as well as environment. The advanced oxidation process (AOPs) is one of the advanced treatment method for wastewater remediation. In AOPs, ElectroFenton process (EFP) is o...

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...

To demonstrate the essential nature of the baculovirus GP64 envelope fusion protein (GP64 EFP) and to further examine the role of this protein in infection, we inactivated the gp64 efp gene of Autographa californica multicapsid nuclear polyhedrosis virus (AcMNPV) and examined the biological properties of this virus in vivo. To provide GP64 EFP during construction of the recombinant GP64 EFP-nul...

This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDF...

This paper presents a comprehensive review of the literature on Equine Facilitated Psychotherapy (EFP) with children and adolescents. Methods used in EFP, including traditional mounted, vaulting, husbandry, and unmounted activities are described. The theory and background of EFP is summarized with references to various psychotherapeutic perspectives, such as Freudian, Jungian, cognitive, behavi...

We propose a new correlator in one-dimensional quantum spin chains, the s−Emptiness Formation Probability (s−EFP). This is a natural generalization of the Emptiness Formation Probability (EFP), which is the probability that the first n spins of the chain are all aligned downwards. In the s−EFP we let the spins in question be separated by s sites. The usual EFP corresponds to the special case wh...

Noncovalent interactions play an important role in the stabilization of biological molecules. The effective fragment potential (EFP) is a computationally inexpensive ab initio-based method for modeling intermolecular interactions in noncovalently bound systems. The accuracy of EFP is benchmarked against the S22 and S66 data sets for noncovalent interactions [Jurečka, P.; Šponer, J.; Černý, J.; ...

The amygdala has a pivotal role in processing traumatic stress; hence, gaining control over its activity could facilitate adaptive mechanism and recovery. To date, amygdala volitional regulation could be obtained only via real-time functional magnetic resonance imaging (fMRI), a highly inaccessible procedure. The current article presents high-impact neurobehavioral implications of a novel imagi...

The effective fragment potential (EFP) approach, which can be described as a nonempirical polarizable force field, affords an accurate first-principles treatment of noncovalent interactions in extended systems. EFP can also describe the effect of the environment on the electronic properties (e.g., electronic excitation energies and ionization and electron-attachment energies) of a subsystem via...