126. Pluth JJ, Smith JV (1980) Accurate redetermination of crystal structure of dehydrated zeolite
A. Absence of near zero coordination of sodium. Refinement of silicon, aluminum-ordered
superstructure. Am Chem Soc 102:4704–4708
127. Bellaiche L, Vanderbilt D (2000) Virtual crystal approximation revisited: application to
dielectric and piezoelectric properties of perovskites. Phys Rev B 61:7877–7882
128. Íñiguez J, Vanderbilt D, Bellaiche L (2003) First-principles study of (BiScO 3 ) 1-x –(PbTiO 3 ) x
piezoelectric alloys. Phys Rev B 67:224107
129. Winkler B, Pickard C, Milman V (2002) Applicability of a quantum mechanical “virtual
crystal approximation” to study Al/Si-disorder. Chem Phys Lett 362:266–270
130. Soven P (1966) Coherent-potential model of substitutional disordered alloys. Phys Rev
156:809–813
131. Velický B, Kirkpatrick S, Ehrenreich H (1968) Single-site approximations in the electronic
theory of simple binary alloys. Phys Rev 175:747–766
132. Velický B (1969) Theory of electronic transport in disordered binary alloys:
coherent-potential approximation. Phys Rev 184:614–627
133. Drożdż E, Koleżyński A (2017) The structure, electrical properties and chemical stability of
porous Nb-doped SrTiO 3 —experimental and theoretical studies. RSC Adv 7:28898–28908
134. Mikuła A, Drożdż E, Koleżyński A (2018) Electronic structure and structural properties of
Cr-doped SrTiO 3 . Theoretical investigation. J Alloys Compd 749:931–938
135. Kupwade-Patil K, Soto F, Kunjumon A, Allouche E, Mainardi D (2013) Multi-scale
modeling and experimental investigations of geopolymeric gels at elevated temperatures.
Comp Struct 122:164–177
136. Kroll P (2003) Modelling and simulation of amorphous silicon oxycarbide. J Mater Chem
13:1657–1668
137. Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D, Di Tommaso D, Chass GA,
Greaves N (2016) Periodic vs. molecular cluster approaches to resolving glass structure and
properties: anorthite a case study. J Non-Cryst Solids 451:138–145
138. White CE, Provis JL, Proffen T, Riley DP, van Deventer JS (2010) Combining density
functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure
of metastable materials: the case of metakaolin. Phys Chem Chem Phys 12:3239–3245
139. Chung LW, Sameera WMC, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV,
Li X, Ke Z, Liu F, Li HB, D L, Morokuma K (2015) The ONIOM method and its
applications. Chem Rev 115:5678–5796
140. Asthagiri A, Janik MJ (eds) (2013) Computational catalysis: RSC (Catalysis series). Roy
Soc Chem, UK
141. van Santen RA, Neurock M (2006) Molecular heterogeneous catalysis: a conceptual and
computational approach. Wiley-VCH Verlag GmbH & Co., Weinheim, Germany
142. van Santen RA, Sautet P (eds) (2009) Computational methods in catalysis and materials
science: an introduction for scientists and engineers. Wiley-VCH Verlag GmbH & Co.,
Weinheim, Germany
143. Thiel W (2014) Computational catalysis—past, present, and future. Angew Chem Int Ed
53:8605–8613
144. https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_
software
48
A. Koleżyński
A. Absence of near zero coordination of sodium. Refinement of silicon, aluminum-ordered
superstructure. Am Chem Soc 102:4704–4708
127. Bellaiche L, Vanderbilt D (2000) Virtual crystal approximation revisited: application to
dielectric and piezoelectric properties of perovskites. Phys Rev B 61:7877–7882
128. Íñiguez J, Vanderbilt D, Bellaiche L (2003) First-principles study of (BiScO 3 ) 1-x –(PbTiO 3 ) x
piezoelectric alloys. Phys Rev B 67:224107
129. Winkler B, Pickard C, Milman V (2002) Applicability of a quantum mechanical “virtual
crystal approximation” to study Al/Si-disorder. Chem Phys Lett 362:266–270
130. Soven P (1966) Coherent-potential model of substitutional disordered alloys. Phys Rev
156:809–813
131. Velický B, Kirkpatrick S, Ehrenreich H (1968) Single-site approximations in the electronic
theory of simple binary alloys. Phys Rev 175:747–766
132. Velický B (1969) Theory of electronic transport in disordered binary alloys:
coherent-potential approximation. Phys Rev 184:614–627
133. Drożdż E, Koleżyński A (2017) The structure, electrical properties and chemical stability of
porous Nb-doped SrTiO 3 —experimental and theoretical studies. RSC Adv 7:28898–28908
134. Mikuła A, Drożdż E, Koleżyński A (2018) Electronic structure and structural properties of
Cr-doped SrTiO 3 . Theoretical investigation. J Alloys Compd 749:931–938
135. Kupwade-Patil K, Soto F, Kunjumon A, Allouche E, Mainardi D (2013) Multi-scale
modeling and experimental investigations of geopolymeric gels at elevated temperatures.
Comp Struct 122:164–177
136. Kroll P (2003) Modelling and simulation of amorphous silicon oxycarbide. J Mater Chem
13:1657–1668
137. Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D, Di Tommaso D, Chass GA,
Greaves N (2016) Periodic vs. molecular cluster approaches to resolving glass structure and
properties: anorthite a case study. J Non-Cryst Solids 451:138–145
138. White CE, Provis JL, Proffen T, Riley DP, van Deventer JS (2010) Combining density
functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure
of metastable materials: the case of metakaolin. Phys Chem Chem Phys 12:3239–3245
139. Chung LW, Sameera WMC, Ramozzi R, Page AJ, Hatanaka M, Petrova GP, Harris TV,
Li X, Ke Z, Liu F, Li HB, D L, Morokuma K (2015) The ONIOM method and its
applications. Chem Rev 115:5678–5796
140. Asthagiri A, Janik MJ (eds) (2013) Computational catalysis: RSC (Catalysis series). Roy
Soc Chem, UK
141. van Santen RA, Neurock M (2006) Molecular heterogeneous catalysis: a conceptual and
computational approach. Wiley-VCH Verlag GmbH & Co., Weinheim, Germany
142. van Santen RA, Sautet P (eds) (2009) Computational methods in catalysis and materials
science: an introduction for scientists and engineers. Wiley-VCH Verlag GmbH & Co.,
Weinheim, Germany
143. Thiel W (2014) Computational catalysis—past, present, and future. Angew Chem Int Ed
53:8605–8613
144. https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_
software
48
A. Koleżyński