TY  - JOUR
AU  - Osayemwenre, Gilbert O.
AU  - Meyer, Edson L.
AU  - Taziwa, Raymond
TI  - Investigation of defects in crystalline silicon solar cells by confocal Raman spectroscopy
JF  - ENERGY AND ENVIRONMENT
J2  - ENERG ENVIRON-UK
VL  - 29
PY  - 2018
IS  - 8
SP  - 1525
EP  - 1533
PG  - 9
SN  - 0958-305X
DO  - 10.1177/0958305X18781923
UR  - https://m2.mtmt.hu/api/publication/30529764
ID  - 30529764
AB  - Defects in solar cells can be caused during processing or through a benign event like a falling leaf when operating in an outdoor system. Shading caused by such a leaf can result in the cell operating in the reverse direction and ultimately in hotspot formation, which in turn can cause the entire cell to breakdown and essentially become a power dissipator rather than a producer. More often than not, this reverse biasing of the cell will enhance the effect of any inherent defect. In this study, poly-Si cells were reverse biased to enhance the effect of their inherent defect. These defects were then analysed using non-destructive confocal Raman spectroscopy, since this technique allows us to observe small defects in cells/material using the intensity of the transverse optic bands. The intensity of defect-induced Raman band has a direct relationship with the observed morphological defects of the reverse biased cell. The quality of the active layer was also investigated; this includes the chemical composition and the stress level which can be found through the single spectrum bandwidth. The efficiency of solar material depends on the absorption capability of the solar material, while the optical and the electrical properties to a large extent determine the absorption capability of solar cell. However, its structure, defect and stress level can offset the total optical and electronic properties. The present study reveals defect in micro-level and the stress induced in the affected region of the solar cell. Confocal Raman is suitable for characterising stresses in relation to microstructure, defect level as well as the manufacturer-induced defect in the substrate.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Akimov, Alexey V
AU  - Prezhdo, Oleg V
TI  - Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field
JF  - CHEMICAL REVIEWS
J2  - CHEM REV
VL  - 115
PY  - 2015
IS  - 12
SP  - 5797
EP  - 5890
PG  - 94
SN  - 0009-2665
DO  - 10.1021/cr500524c
UR  - https://m2.mtmt.hu/api/publication/25845827
ID  - 25845827
N1  - Cited By :173            
            Export Date: 4 January 2024            
            CODEN: CHREA            
            Correspondence Address: Prezhdo, O.V.; Department of Chemistry, United States; email: prezhdo@usc.edu
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Adhikari, Sudip
AU  - Kayastha, MS
AU  - Ghimire, DC
AU  - Aryal, HR
AU  - Adhikary, S
AU  - Takeuchi, T
AU  - Murakami, K
AU  - Kawashimo, Y
AU  - Uchida, H
AU  - Wakita, K
TI  - Improved Photovoltaic Properties of Heterojunction Carbon Based Solar Cell
JF  - Journal of Surface Engineered Materials and Advanced Technology
J2  - Journal of Surface Engineered Materials and Advanced Technology
VL  - 3
PY  - 2013
SN  - 2161-489X
UR  - https://m2.mtmt.hu/api/publication/24360522
ID  - 24360522
LA  - English
DB  - MTMT
ER  - 

TY  - CHAP
AU  - Adhikari, S
AU  - Ghimire, DC
AU  - Adhikary, S
AU  - Uchida, H
AU  - Wakita, K
AU  - Umeno, M
TI  - Enhanced photovoltaic properties of a-C/Si heterojunction solar cellsEnhanced photovoltaic properties of a-C/Si heterojunction solar cells
T2  - 38th IEEE Photovoltaic Specialists Conference, PVSC 2012
PB  - IEEE
CY  - New York, New York
SN  - 9781467300667
PY  - 2012
SP  - 2500
EP  - 2503
PG  - 4
DO  - 10.1109/PVSC.2012.6318102
UR  - https://m2.mtmt.hu/api/publication/22809853
ID  - 22809853
LA  - English
DB  - MTMT
ER  - 

TY  - CHAP
AU  - Rasin, Ahmed Tasnim
AU  - Mominuzzarnan, Sharif Mohammad
AU  - IEEE, null
ED  - IEEE, ,
TI  - Comparison of Photoresponse Characteristics between Nitrogen and Phosphorous Doped n-C/p-Si Heterostructure
T2  - International Conference on Electrical and Computer Engineering, ICECE 2008.
PB  - IEEE
CY  - Piscataway (NJ)
SN  - 9781424420148
PY  - 2008
SP  - 842
EP  - 845
PG  - 4
DO  - 10.1109/ICECE.2008.4769328
UR  - https://m2.mtmt.hu/api/publication/21591496
ID  - 21591496
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Wan, SH
AU  - Hu, HY
AU  - Chen, G
AU  - Zhang, JY
TI  - Synthesis and characterization of high voltage electrodeposited phosphorus doped DLC films
JF  - ELECTROCHEMISTRY COMMUNICATIONS
J2  - ELECTROCHEM COMMUN
VL  - 10
PY  - 2008
IS  - 3
SP  - 461
EP  - 465
PG  - 5
SN  - 1388-2481
DO  - 10.1016/j.elecom.2008.01.003
UR  - https://m2.mtmt.hu/api/publication/24157551
ID  - 24157551
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Han, J C
AU  - Liu, A P
AU  - Zhu, J Q
AU  - Tan, M L
AU  - Wu, H P
TI  - Effect of phosphorus content on structural properties of phosphorus incorporated tetrahedral amorphous carbon films
JF  - APPLIED PHYSICS A - MATERIALS SCIENCE AND PROCESSING
J2  - APPL PHYS A-MATER
VL  - 88
PY  - 2007
IS  - 2
SP  - 341
EP  - 345
PG  - 5
SN  - 0947-8396
DO  - 10.1007/s00339-007-3938-4
UR  - https://m2.mtmt.hu/api/publication/21591497
ID  - 21591497
N1  - ID: ISI:000247255800022
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Adhikari, Sudip
AU  - Ghimire, Dilip C
AU  - Aryal, Hare Ram
AU  - Adhikary, Sunil
AU  - Uchida, Hideo
AU  - Umeno, Masayoshi
TI  - Boron-doped hydrogenated amorphous carbon films grown by surface-wave mode microwave plasma chemical vapor deposition
JF  - DIAMOND AND RELATED MATERIALS
J2  - DIAM RELAT MATER
VL  - 15
PY  - 2006
IS  - 11-12, SI
SP  - 1909
EP  - 1912
PG  - 4
SN  - 0925-9635
DO  - 10.1016/j.diamond.2006.07.022
UR  - https://m2.mtmt.hu/api/publication/21591502
ID  - 21591502
N1  - 11th International Conference on New Diamond Science and Technology/9th Applied Diamond Conference, Res Triangle Pk, NC, MAY 15-19, 2006
ID: ISI:000242931300030
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Mominuzzaman, Sharif Mohammad
AU  - Alam, Mahbub
AU  - Soga, Tetsuo
AU  - Jimbo, Takashi
TI  - Rearrangements of sp(2)/sp(3) hybridized bonding with phosphorus incorporation in pulsed laser deposited semiconducting carbon films by X-ray photoelectron spectroscopic analysis
JF  - DIAMOND AND RELATED MATERIALS
J2  - DIAM RELAT MATER
VL  - 15
PY  - 2006
IS  - 11-12, SI
SP  - 1795
EP  - 1798
PG  - 4
SN  - 0925-9635
DO  - 10.1016/j.diamond.2006.08.003
UR  - https://m2.mtmt.hu/api/publication/21591498
ID  - 21591498
N1  - 11th International Conference on New Diamond Science and Technology/9th Applied Diamond Conference, Res Triangle Pk, NC, MAY 15-19, 2006
ID: ISI:000242931300006
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
TI  - Properties of an n-C : P/p-Si carbon-based photovoltaic cell grown by radio frequency plasma-enhanced chemical vapor deposition at room temperature
JF  - SOLAR ENERGY MATERIALS AND SOLAR CELLS
J2  - SOL ENERG MAT SOL C
VL  - 90
PY  - 2006
IS  - 3
SP  - 291
EP  - 300
PG  - 10
SN  - 0927-0248
DO  - 10.1016/j.solmat.2005.03.016
UR  - https://m2.mtmt.hu/api/publication/21591499
ID  - 21591499
N1  - ID: ISI:000234097200005
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, Mohamad
AU  - Soga, Tetsuo
AU  - Jimbo, Takashi
TI  - Photovoltaic characteristics of phosphorus-doped amorphous carbon films grown by r.f. plasma-enhanced CVD
JF  - SOLAR ENERGY MATERIALS AND SOLAR CELLS
J2  - SOL ENERG MAT SOL C
VL  - 90
PY  - 2006
IS  - 18-19
SP  - 3214
EP  - 3222
PG  - 9
SN  - 0927-0248
DO  - 10.1016/j.solmat.2006.06.017
UR  - https://m2.mtmt.hu/api/publication/21591501
ID  - 21591501
N1  - 14th International Photovoltaic Science and Engineering Conference, Bangkok, THAILAND, JAN 27-FEB 01, 2004
ID: ISI:000240892300037
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, Mohamad
AU  - Mominuzzaman, Shariff M
AU  - Soga, Tetsuo
AU  - Jimbo, Takashi
AU  - Umeno, M
TI  - Photovoltaic properties of n-C : P/p-Si cells deposited by XeCl eximer laser using graphite target
JF  - SOLAR ENERGY MATERIALS AND SOLAR CELLS
J2  - SOL ENERG MAT SOL C
VL  - 90
PY  - 2006
IS  - 18-19
SP  - 3205
EP  - 3213
PG  - 9
SN  - 0927-0248
DO  - 10.1016/j.solmat.2006.06.018
UR  - https://m2.mtmt.hu/api/publication/21591500
ID  - 21591500
N1  - 14th International Photovoltaic Science and Engineering Conference, Bangkok, THAILAND, JAN 27-FEB 01, 2004
ID: ISI:000240892300036
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Bonding properties and temperature dependence characteristic of amorphous carbon nitride thin films prepared by pulsed laser deposition for solar cell applications
JF  - MODERN PHYSICS LETTERS B
J2  - MOD PHYS LETT B
VL  - 19
PY  - 2005
IS  - 3
SP  - 99
EP  - 112
PG  - 14
SN  - 0217-9849
DO  - 10.1142/S0217984905008098
UR  - https://m2.mtmt.hu/api/publication/21591511
ID  - 21591511
N1  - ID: ISI:000228619600002
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Adachi, M
AU  - Soga, T
AU  - Jimbo, T
TI  - Characteristics of phosphorus-doped amorphous carbon films grown by rf plasma-enhanced CVD with a novel phosphorus solid target
JF  - SURFACE REVIEW AND LETTERS
J2  - SURF REV LETT
VL  - 12
PY  - 2005
IS  - 1
SP  - 19
EP  - 25
PG  - 7
SN  - 0218-625X
DO  - 10.1142/S0218625X05006731
UR  - https://m2.mtmt.hu/api/publication/21591510
ID  - 21591510
N1  - ID: ISI:000229374600004
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
AU  - Sharon, M
TI  - Electronic doping of amorphous carbon thin films
JF  - SURFACE REVIEW AND LETTERS
J2  - SURF REV LETT
VL  - 12
PY  - 2005
IS  - 4
SP  - 579
EP  - 586
PG  - 8
SN  - 0218-625X
DO  - 10.1142/S0218625X05007463
UR  - https://m2.mtmt.hu/api/publication/21591509
ID  - 21591509
N1  - ID: ISI:000234149400016
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Mominuzzaman, SM
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Nitrogen doped n-type amorphous carbon films obtained by pulsed laser deposition with a natural camphor source target for solar cell applications
JF  - JOURNAL OF PHYSICS-CONDENSED MATTER
J2  - J PHYS CONDENS MAT
VL  - 17
PY  - 2005
IS  - 12
SP  - 1929
EP  - 1946
PG  - 18
SN  - 0953-8984
DO  - 10.1088/0953-9884/37/12/016
UR  - https://m2.mtmt.hu/api/publication/25698315
ID  - 25698315
N1  - Megjegyzés-21591508
ID: ISI:000228616700020
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
TI  - Photoelectrical properties of p-type and n-type electrical conductivity amorphous carbon thin films for application in economical carbon-based solar cells
JF  - SURFACE REVIEW AND LETTERS
J2  - SURF REV LETT
VL  - 12
PY  - 2005
IS  - 3
SP  - 343
EP  - 350
PG  - 8
SN  - 0218-625X
DO  - 10.1142/S0218625X05007219
UR  - https://m2.mtmt.hu/api/publication/21591507
ID  - 21591507
N1  - ID: ISI:000232129400004
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Tian, XM
AU  - Mominuzzaman, SM
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Photoelectrical properties of pulsed laser deposited boron doped p-carbon/n-silicon and phosphorus doped n-carbon/p-silicon heterojunction solar cells
JF  - SOLAR ENERGY
J2  - SOL ENERGY
VL  - 78
PY  - 2005
IS  - 3
SP  - 406
EP  - 415
PG  - 10
SN  - 0038-092X
DO  - 10.1016/j.solener.2004.08.005
UR  - https://m2.mtmt.hu/api/publication/10265728
ID  - 10265728
N1  - Megjegyzés-21591506
ID: ISI:000227686800006
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Ebisu, H
AU  - Adachi, M
AU  - Soga, T
AU  - Jim, T
TI  - Physical and microstructural properties of radio-frequency plasma-enhanced chemical vapor deposition grown n-type phosphorus doped amorphous carbon films on the contribution to carbon-based solar cells
JF  - JAPANESE JOURNAL OF APPLIED PHYSICS PART 1
J2  - JPN J APPL PHYS 1
VL  - 44
PY  - 2005
IS  - 8
SP  - 6124
EP  - 6130
PG  - 7
SN  - 0021-4922
DO  - 10.1143/JJAP.44.6124
UR  - https://m2.mtmt.hu/api/publication/21591505
ID  - 21591505
N1  - ID: ISI:000232029500050
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
TI  - Structural, bonding and physical characteristics of phosphorus-dopcd hydrogenated amorphous carbon films grown by plasma-enhanced chemical vapor deposition
JF  - THIN SOLID FILMS
J2  - THIN SOLID FILMS
VL  - 482
PY  - 2005
IS  - 1-2
SP  - 280
EP  - 286
PG  - 7
SN  - 0040-6090
DO  - 10.1016/j.tsf.2004.11.138
UR  - https://m2.mtmt.hu/api/publication/21591504
ID  - 21591504
N1  - Symposium on Synthesis, Characterisation and Advanced Application of Amorphous Carbon Films, Strasbourg, FRANCE, MAY 24-28, 2004
ID: ISI:000229681500050
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
TI  - The physical properties of xecl excimer pulsed laser deposited n-C : P/p-Si photovoltaic solar cells
JF  - SURFACE REVIEW AND LETTERS
J2  - SURF REV LETT
VL  - 12
PY  - 2005
IS  - 2
SP  - 167
EP  - 172
PG  - 6
SN  - 0218-625X
DO  - 10.1142/S0218625X05006895
UR  - https://m2.mtmt.hu/api/publication/21591503
ID  - 21591503
N1  - ID: ISI:000230763800004
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - M, Rusop
AU  - S M, Mominuzzaman
AU  - T, Soga
AU  - T, Jimbo
AU  - M, Umeno
TI  - Pulsed Laser Deposited Amorphous Carbon Nitride Films for Solar Cell Applications
VL  - 5
PY  - 2004
IS  - 4
SP  - 309
EP  - 325
PG  - 17
UR  - https://m2.mtmt.hu/api/publication/24157548
ID  - 24157548
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Contribution of n-type amorphous carbon on the fabrication of n-C : P/p-Si solar cells
JF  - SURFACE REVIEW AND LETTERS
J2  - SURF REV LETT
VL  - 11
PY  - 2004
IS  - 6
SP  - 569
EP  - 575
PG  - 7
SN  - 0218-625X
DO  - 10.1142/S0218625X04006578
UR  - https://m2.mtmt.hu/api/publication/21591513
ID  - 21591513
N1  - ID: ISI:000228224300013
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, I
TI  - Defect studies and photoelectrical properties of phosphorus doped amorphous carbon films
JF  - DIAMOND AND RELATED MATERIALS
J2  - DIAM RELAT MATER
VL  - 13
PY  - 2004
IS  - 11-12
SP  - 2197
EP  - 2202
PG  - 6
SN  - 0925-9635
DO  - 10.1016/j.diamond.2004.06.007
UR  - https://m2.mtmt.hu/api/publication/21591512
ID  - 21591512
N1  - 9th International Conference on New Diamond Science and Technology, Waseda Univ, Tokyo, JAPAN, MAR 26-29, 2004
ID: ISI:000225057300052
LA  - English
DB  - MTMT
ER  - 

TY  - CONF
AU  - Rusop, M
AU  - Soga, T
AU  - Jimbo, T
TI  - Characteristics of n-C : P/p-Si heterojunction solar cells
T2  - 3RD WORLD CONFERENCE ON PHOTOVOLTAIC ENERGY CONVERSION, VOLS A-C
PY  - 2003
SP  - 192
EP  - 195
PG  - 4
UR  - https://m2.mtmt.hu/api/publication/21591515
ID  - 21591515
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Rusop, M
AU  - Mominuzzaman, S M
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Characterization of phosphorus-doped amorphous carbon and construction of n-carbon/p-silicon heterojunction solar cells
JF  - JAPANESE JOURNAL OF APPLIED PHYSICS PART 1
J2  - JPN J APPL PHYS 1
VL  - 42
PY  - 2003
IS  - 4B
SP  - 2339
EP  - 2344
PG  - 6
SN  - 0021-4922
DO  - 10.1143/JJAP.42.2339
UR  - https://m2.mtmt.hu/api/publication/21591514
ID  - 21591514
N1  - International Conference on Solid State Devices and Materials (SSDM 2002), NAGOYA, JAPAN, SEP 17-20, 2002
ID: ISI:000183283700115
LA  - English
DB  - MTMT
ER  - 

TY  - BOOK
AU  - Singh, J
AU  - Shimakawa, K
ED  - Sarma, d D
ED  - Kotliar, G
ED  - Tokur, Y
TI  - Advances in Amorphous Semiconductors
PB  - Taylor and Francis
PY  - 2003
UR  - https://m2.mtmt.hu/api/publication/21591544
ID  - 21591544
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Mominuzzaman, S M
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Diamond-like carbon by pulsed laser deposition from a camphoric carbon target: effect of phosphorus incorporation
JF  - DIAMOND AND RELATED MATERIALS
J2  - DIAM RELAT MATER
VL  - 10
PY  - 2001
IS  - 9-10
SP  - 1839
EP  - 1842
PG  - 4
SN  - 0925-9635
DO  - 10.1016/S0925-9635(01)00439-3
UR  - https://m2.mtmt.hu/api/publication/21591517
ID  - 21591517
N1  - 7th International Conference on New Diamond Science and Technology (ICNDST-7), CITY UNIV HONG KONG, KOWLOON, PEOPLES R CHINA, JUN 23-28, 2000
ID: ISI:000170775900056
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Mominuzzaman, S M
AU  - Ebisu, H
AU  - Soga, T
AU  - Jimbo, T
AU  - Umeno, M
TI  - Phosphorus doping and defect studies of diamnond-like carbon films by pulsed laser deposition using camphoric carbon target
JF  - DIAMOND AND RELATED MATERIALS
J2  - DIAM RELAT MATER
VL  - 10
PY  - 2001
IS  - 3-7, SI
SP  - 984
EP  - 988
PG  - 5
SN  - 0925-9635
DO  - 10.1016/S0925-9635(00)00542-2
UR  - https://m2.mtmt.hu/api/publication/21591516
ID  - 21591516
N1  - 11th European Conference on Diamond, Diamond-like Materials, Carbon Nanotubes, Nitrides and Silicon Carbide (Diamond 2000), OPORTO, PORTUGAL, SEP 03-08, 2000
ID: ISI:000168730600130
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Náray-Szabó, Gábor
TI  - Chemical Fragmentation in a Quantum Mechanical Treatment of Extended Covalent Systems
JF  - RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
J2  - RUSS J PHYS CHEM A+
VL  - 74
PY  - 2000
IS  - 1
SP  - 34
EP  - 39
PG  - 6
SN  - 0036-0244
UR  - https://m2.mtmt.hu/api/publication/1103669
ID  - 1103669
N1  - Megjegyzés-21591519
1st All-Russian Conference on Quantum and Computational Chemistry, NOVGOROD, RUSSIA, DEC 14-19, 1998
ID: ISI:000086170400006
AB  - A review of applications of the concept of chemical fragmentation in the theory of molecular orbitals of large covalent systems is presented. The use of this concept makes it possible to vastly reduce the volume of computations. It is demonstrated that the use of standard molecular parameters, such as the topology or location and composition of the reaction center, substantially simplifies the construction of a reasonable initial wave function and, hence, the solution of the Schrodinger equation. Localized molecular orbitals provide a natural basis fur fragmentation and can be extended to describe large building blocks of a covalent system. Systems in which chemical changes are localized on a few atoms, while the others play the role of an electrostatic perturbation can be divided into an active site and an environment; this procedure constitutes the basis of quantum mechanics-molecular mechanics hybrid methods. A complete quantum mechanical treatment of large covalent systems can be performed within the framework of the fragment self-consistent method developed over the past two decades in our laboratory.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Náray-Szabó, Gábor
TI  - Chemical Fragmentation in Quantum Mechanical Methods
JF  - COMPUTERS & CHEMISTRY
J2  - COMPUT CHEM
VL  - 24
PY  - 2000
IS  - 3-4
SP  - 287
EP  - 294
PG  - 8
SN  - 0097-8485
DO  - 10.1016/S0097-8485(99)00065-0
UR  - https://m2.mtmt.hu/api/publication/1103670
ID  - 1103670
N1  - Megjegyzés-22412059
: Applications
Megjegyzés-21591518
5th Conference on Computers in Chemistry/Workshop on New Trends in Computational Methods for Large Molecular Systems, SZKLARSKA, POLAND, JUL 01-06, 1999
ID: ISI:000086871300006
AB  - We give a survey on the application of the chemical fragmentation concept in computer modelling of extended covalent systems. It will be stressed that information on molecular topology, as well as location and composition of the reaction centre allows the construction of a reasonable initial guess for the wave function and thus facilitates the solution of the Schrodinger equation. For systems, where the chemical changes are localised to a few atoms, while others play the role of essentially electrostatic perturbation, a partition into active site and environment is possible providing a background to hybrid quantum mechanical/molecular mechanical (QM/MM) methods. Full molecular orbital treatment of large covalent systems at the minimal basis, semiempirical level becomes possible in the frame of the fragment self-consistent field (FSCF) method which was developed in the past two decades in our laboratory. As an application, we discuss the hydride shift reaction step in xylose isomerase catalysis. (C)\ 2000 Elsevier Science Ltd. All rights reserved.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Kádas, Krisztina
AU  - Ferenczy, György
TI  - Electronic structure of doped fourfold coordinated amorphous semiconductors. Midgap states in amorphous carbon
JF  - JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM
J2  - J MOL STRUC-THEOCHEM
VL  - 463
PY  - 1999
IS  - 1-2
SP  - 175
EP  - 180
PG  - 6
SN  - 0166-1280
DO  - 10.1016/S0166-1280(98)00409-6
UR  - https://m2.mtmt.hu/api/publication/1710989
ID  - 1710989
N1  - 2nd European Conference on Computational Chemistry (EUCO-CC2), LISBON, PORTUGAL, SEP 02-06, 1997
ID: ISI:000079425800024
LA  - English
DB  - MTMT
ER  -