PMID-sentid	Pub_year	Sent_text		comp_official_name	comp_offsetprotein_name	organism	prot_offset
25490119-9	2015	A comparison of performance between the density functional theory (DFT) and the computationally less expensive dispersion-corrected self-consistent density functional tight-binding (SCC-DFTB-D) theory revealed that the latter produces consistent energetics for this hydride transfer reaction and additional DFT-computed perturbative corrections could significantly improve these results.	dftb	186-190	serpin family B member 3	Homo sapiens	182-185	
28530728-4	2017	The release of kinetic energy into atomic ion fragments is also studied by comparing SCC-DFTB simulations with the experiment.	dftb	89-93	serpin family B member 3	Homo sapiens	85-88	
28530728-8	2017	We demonstrate, with good agreement between the experiment and the SCC-DFTB simulation, how the more heavily charged iodine fragments and their interplay define the characteristic features of the Coulomb explosion of CH2I2.	dftb	71-75	serpin family B member 3	Homo sapiens	67-70	
28009877-2	2017	In this work, density functional theory (DFT) and self-consistent-charge density-functional tight-binding (SCC-DFTB) methods have been used to investigate the properties of magnesium hydroxide and calcium hydroxide nanostructures.	dftb	111-115	serpin family B member 3	Homo sapiens	107-110	
28009877-4	2017	The accuracy of the DFT methods employed and SCC-DFTB parameters developed in this study were validated against available experimental data.	dftb	49-53	serpin family B member 3	Homo sapiens	45-48	
32696649-3	2020	The present article revisites the ability of the density-functional based tight-binding (SCC-DFTB) approach to model liquids by focusing on liquid water and liquid benzene under ambient conditions.	dftb	93-97	serpin family B member 3	Homo sapiens	89-92	
17564420-1	2007	The approximate SCC-DFTB method (Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, Th.	dftb	20-24	serpin family B member 3	Homo sapiens	16-19	
17564420-6	2007	Further, the SCC-DFTB and semiempirical NDDO formalisms are compared to elucidate similarities and differences.	dftb	17-21	serpin family B member 3	Homo sapiens	13-16	
16852081-0	2005	A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method.	dftb	70-74	serpin family B member 3	Homo sapiens	66-69	
16852081-1	2005	The performance of different link atom based frontier treatments in QM/MM simulations was evaluated critically with SCC-DFTB as the QM method.	dftb	120-124	serpin family B member 3	Homo sapiens	116-119	
16852081-3	2005	The schemes tested include all options available in the program CHARMM for SCC-DFTB/MM simulation, which treat electrostatic interactions due to the MM atoms close to the QM/MM boundary in different ways.	dftb	79-83	serpin family B member 3	Homo sapiens	75-78	
33086809-0	2020	Analytical approach to phonon calculations in the SCC-DFTB framework.	dftb	54-58	serpin family B member 3	Homo sapiens	50-53	
33086809-1	2020	Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density-functional based tight-binding framework (SCC-DFTB) is presented.	dftb	176-180	serpin family B member 3	Homo sapiens	172-175	
33086809-2	2020	This approach provides an accurate and efficient way for obtaining the SCC-DFTB Hessian of periodic systems.	dftb	75-79	serpin family B member 3	Homo sapiens	71-74	
20711513-0	2010	An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.	dftb	34-38	serpin family B member 3	Homo sapiens	30-33	
20711513-1	2010	Motivated by the need of rapidly exploring the potential energy surface of chemical reactions that involve highly charged species, we have developed an implicit solvent model for the approximate density functional theory, SCC-DFTB.	dftb	226-230	serpin family B member 3	Homo sapiens	222-225	
20711513-6	2010	With analytical first derivatives and favorable computational speed, the SCC-DFTB based solvation model can be effectively used, in conjunction with high-level QM calculations, to explore the mechanism of solution reactions.	dftb	77-81	serpin family B member 3	Homo sapiens	73-76	
19412906-2	2010	Geometries for the excited-state calculations were extracted from ground-state molecular dynamics (MD) simulations using the self-consistent-charge density functional tight binding (SCC-DFTB) method for the QM region and the TIP3P force field for the water environment.	dftb	186-190	serpin family B member 3	Homo sapiens	182-185	
19412906-7	2010	Three effects contribute: the use of SCC-DFTB-based rather than B3LYP-based geometries in the MD snapshots (red shift of ca.	dftb	41-45	serpin family B member 3	Homo sapiens	37-40	
17564420-0	2007	SCC-DFTB: what is the proper degree of self-consistency?	dftb	4-8	serpin family B member 3	Homo sapiens	0-3	
16502452-8	2006	The selectivity of the base-analogue pair was reproduced (model B) when their desolvation energy was included with the interaction energy of both strands determined by the approximate SCC-DFTB-D method.	dftb	188-192	serpin family B member 3	Homo sapiens	184-187	
33164521-0	2020	SCC-DFTB Parameters for Fe-C Interactions.	dftb	4-8	serpin family B member 3	Homo sapiens	0-3	
32696649-4	2020	To do so, we benchmark a recent correction for the SCC-DFTB atomic charges which allows for a drastic improvement of the pair radial distribution functions of liquid water as compared to both experimental data and density functional theory results performed in the generalized-gradient approximation.	dftb	55-59	serpin family B member 3	Homo sapiens	51-54	
32696649-6	2020	This allows us to rationalize the impact of nuclear quantum effects on the SCC-DFTB description of liquid water.	dftb	79-83	serpin family B member 3	Homo sapiens	75-78	
32696649-7	2020	This study evidences the rather good ability of SCC-DFTB to describe liquid water and liquid benzene.	dftb	52-56	serpin family B member 3	Homo sapiens	48-51	
30849917-0	2019	An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT.	dftb	63-67	serpin family B member 3	Homo sapiens	59-62	
30849917-6	2019	Here, a less computationally demanding DFT-based method, i.e., self-consistent charge density functional tight-binding (SCC-DFTB), is adopted to investigate magnetite bulk and low-index (001) surfaces with newly proposed parameters for Fe-O interactions.	dftb	124-128	serpin family B member 3	Homo sapiens	120-123	
30849917-7	2019	We report that SCC-DFTB with on-site Coulomb correction provides results in quantitatively comparable agreement with those obtained by DFT + U and hybrid functional methods.	dftb	19-23	serpin family B member 3	Homo sapiens	15-18	
30849917-8	2019	Therefore, SCC-DFTB is valued as an efficient and reliable method for the description magnetite.	dftb	15-19	serpin family B member 3	Homo sapiens	11-14	
30849917-9	2019	This assessment will promote SCC-DFTB computational studies on magnetite-based nanostructures that attract increasing attention for medical applications.	dftb	33-37	serpin family B member 3	Homo sapiens	29-32