-
1
-
-
84872240955
-
Electronic Structure of Boron Nitride Sheets Doped with Carbon from First-Principles Calculations
-
Berseneva, N.; Gulans, A.; Krasheninnikov, A. V.; Nieminen, R. M. Electronic Structure of Boron Nitride Sheets Doped with Carbon from First-Principles Calculations Phys. Rev. B 2013, 87, 035404
-
(2013)
Phys. Rev. B
, vol.87
, pp. 035404
-
-
Berseneva, N.1
Gulans, A.2
Krasheninnikov, A.V.3
Nieminen, R.M.4
-
2
-
-
41649113320
-
The Two-Dimensional Phase of Boron Nitride: Few-Atomic-Layer Sheets and Suspended Membranes
-
Pacile, D.; Meyer, J. C.; Girit, C. O.; Zettl, A. The Two-Dimensional Phase of Boron Nitride: Few-Atomic-Layer Sheets and Suspended Membranes Appl. Phys. Lett. 2008, 92, 133107
-
(2008)
Appl. Phys. Lett.
, vol.92
, pp. 133107
-
-
Pacile, D.1
Meyer, J.C.2
Girit, C.O.3
Zettl, A.4
-
3
-
-
72449128239
-
Atomically Thin Hexagonal Boron Nitride Probed by Ultrahigh-Resolution Transmission Electron Microscopy
-
Alem, N.; Erni, R.; Kisielowski, C.; Rossell, M. D.; Gannett, W.; Zettl, A. Atomically Thin Hexagonal Boron Nitride Probed by Ultrahigh-Resolution Transmission Electron Microscopy Phys. Rev. B 2009, 80, 155425
-
(2009)
Phys. Rev. B
, vol.80
, pp. 155425
-
-
Alem, N.1
Erni, R.2
Kisielowski, C.3
Rossell, M.D.4
Gannett, W.5
Zettl, A.6
-
4
-
-
79952292210
-
Hunting for Monolayer Boron Nitride: Optical and Raman Signatures
-
Gorbachev, R. V.; Riaz, I.; Nair, R. R.; Jalil, R.; Britnell, L.; Belle, B. D.; Hill, E. W.; Novoselov, K. S.; Watanabe, K.; Taniguchi, T. Hunting for Monolayer Boron Nitride: Optical and Raman Signatures Small 2011, 7, 465-468
-
(2011)
Small
, vol.7
, pp. 465-468
-
-
Gorbachev, R.V.1
Riaz, I.2
Nair, R.R.3
Jalil, R.4
Britnell, L.5
Belle, B.D.6
Hill, E.W.7
Novoselov, K.S.8
Watanabe, K.9
Taniguchi, T.10
-
5
-
-
84881442037
-
Are Ionic Liquids Suitable Media for Boron Nitride Exfoliation and Dispersion? Insight via Molecular Dynamics
-
Kamath, G.; Baker, G. A. Are Ionic Liquids Suitable Media for Boron Nitride Exfoliation and Dispersion? Insight via Molecular Dynamics RSC Adv. 2013, 3, 8197-8202
-
(2013)
RSC Adv.
, vol.3
, pp. 8197-8202
-
-
Kamath, G.1
Baker, G.A.2
-
6
-
-
17944364472
-
Magnetism in BN Nanotubes Induced by Carbon Doping
-
Wu, R. Q.; Liu, L.; Peng, G. W.; Feng, Y. P. Magnetism in BN Nanotubes Induced by Carbon Doping Appl. Phys. Lett. 2005, 86, 122510
-
(2005)
Appl. Phys. Lett.
, vol.86
, pp. 122510
-
-
Wu, R.Q.1
Liu, L.2
Peng, G.W.3
Feng, Y.P.4
-
7
-
-
0141676339
-
Density Functional Theory Investigation of the Geometric and Spintronic Structure of h -BN/Ni(111) in View of Photoemission and STM Experiments
-
Grade, G. B.; Blaha, P.; Schwartz, K.; Auwarter, W.; Greber, T. Density Functional Theory Investigation of the Geometric and Spintronic Structure of h -BN/Ni(111) in View of Photoemission and STM Experiments Phys. Rev. B 2003, 68, 085404
-
(2003)
Phys. Rev. B
, vol.68
, pp. 085404
-
-
Grade, G.B.1
Blaha, P.2
Schwartz, K.3
Auwarter, W.4
Greber, T.5
-
8
-
-
80054861681
-
A Density Functional Theory Study on CO2 Capture and Activation by Graphene-Like Boron Nitride with Boron Vacancy
-
Jiao, Y.; Du, A.; Zhu, Z.; Rudolph, V.; Lu, G. Q. M.; Smith, S. C. A Density Functional Theory Study on CO2 Capture and Activation by Graphene-Like Boron Nitride with Boron Vacancy Catal. Today 2011, 175, 271-275
-
(2011)
Catal. Today
, vol.175
, pp. 271-275
-
-
Jiao, Y.1
Du, A.2
Zhu, Z.3
Rudolph, V.4
Lu, G.Q.M.5
Smith, S.C.6
-
9
-
-
72649090704
-
Effects of Dopant and Defect on the Adsorption of Carbon Monoxide on Graphitic Boron Nitride Sheet: A First-Principles Study
-
Zhang, Y. H.; Zhou, K. G.; Gou, X. C.; Xie, K. F.; Zhang, H. L.; Peng, Y. Effects of Dopant and Defect on the Adsorption of Carbon Monoxide on Graphitic Boron Nitride Sheet: A First-Principles Study Chem. Phys. Lett. 2010, 484, 266-270
-
(2010)
Chem. Phys. Lett.
, vol.484
, pp. 266-270
-
-
Zhang, Y.H.1
Zhou, K.G.2
Gou, X.C.3
Xie, K.F.4
Zhang, H.L.5
Peng, Y.6
-
10
-
-
80051682408
-
LDA Approximation Based Analysis of the Adsorption of O3 by Boron Nitride Sheet
-
Anota, E. C.; Cocoletzi, H. H.; Rosas, E. R. LDA Approximation Based Analysis of the Adsorption of O3 by Boron Nitride Sheet Eur. Phys. J. D 2011, 63, 271-273
-
(2011)
Eur. Phys. J. D
, vol.63
, pp. 271-273
-
-
Anota, E.C.1
Cocoletzi, H.H.2
Rosas, E.R.3
-
11
-
-
84856250141
-
DFT Studies of the Phenol Adsorption on Boron Nitride Sheets
-
Hernandez, J. M. G.; Cocoletzi, G. H.; Anota, E. C. DFT Studies of the Phenol Adsorption on Boron Nitride Sheets J. Mol. Model. 2012, 18, 137-144
-
(2012)
J. Mol. Model.
, vol.18
, pp. 137-144
-
-
Hernandez, J.M.G.1
Cocoletzi, G.H.2
Anota, E.C.3
-
12
-
-
84875478028
-
Adsorption of Chitosan on BN Nanotubes: A DFT Investigation
-
Juárez, A. R.; Anota, E. C.; Cocoletzi, H. H.; Riveros, A. F. Adsorption of Chitosan on BN Nanotubes: A DFT Investigation Appl. Surf. Sci. 2013, 268, 259-264
-
(2013)
Appl. Surf. Sci.
, vol.268
, pp. 259-264
-
-
Juárez, A.R.1
Anota, E.C.2
Cocoletzi, H.H.3
Riveros, A.F.4
-
13
-
-
79959466828
-
Adsorption of NA/RNA Nucleobases on Hexagonal Boron Nitride Sheet: An Ab Initio Study
-
Lin, Q.; Zou, X. L.; Zhou, G.; Liu, R.; Wu, J.; Li, J.; Duan, W. H. Adsorption of NA/RNA Nucleobases on Hexagonal Boron Nitride Sheet: An Ab Initio Study Phys. Chem. Chem. Phys. 2011, 13, 12225-12230
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 12225-12230
-
-
Lin, Q.1
Zou, X.L.2
Zhou, G.3
Liu, R.4
Wu, J.5
Li, J.6
Duan, W.H.7
-
14
-
-
84881109533
-
Adsorption of Nucleobase Pairs on Hexagonal Bboron Nitride Sheet: Hydrogen Bonding Versus Stacking
-
Ding, N.; Chen, X.; Wu, C. M. L.; Li, H. Adsorption of Nucleobase Pairs on Hexagonal Bboron Nitride Sheet: Hydrogen Bonding Versus Stacking Phys. Chem. Chem. Phys. 2013, 15, 10767-10776
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 10767-10776
-
-
Ding, N.1
Chen, X.2
Wu, C.M.L.3
Li, H.4
-
15
-
-
84879268263
-
Liquid Exfoliation of Layered Materials
-
Nicolosi, V.; Chhowalla, M.; Kanatzidis, M. G.; Strano, M. S.; Coleman, J. N. Liquid Exfoliation of Layered Materials Science 2013, 340, 1-18
-
(2013)
Science
, vol.340
, pp. 1-18
-
-
Nicolosi, V.1
Chhowalla, M.2
Kanatzidis, M.G.3
Strano, M.S.4
Coleman, J.N.5
-
16
-
-
77956013669
-
Direct Exfoliation of Natural Graphite into Micrometre Size Few Layers Graphene Sheets Using Ionic Liquids
-
Wang, X.; Fulvio, P. F.; Baker, G. A.; Veith, G. M.; Unocic, R. R.; Mahurin, S. M.; Chi, M.; Dai, S. Direct Exfoliation of Natural Graphite into Micrometre Size Few Layers Graphene Sheets Using Ionic Liquids Chem. Commun. 2010, 46, 4487-4489
-
(2010)
Chem. Commun.
, vol.46
, pp. 4487-4489
-
-
Wang, X.1
Fulvio, P.F.2
Baker, G.A.3
Veith, G.M.4
Unocic, R.R.5
Mahurin, S.M.6
Chi, M.7
Dai, S.8
-
17
-
-
84861391307
-
In Silico Free Energy Predictions for Ionic Liquid-Assisted Exfoliation of a Graphene Bilayer into Individual Graphene Nanosheets
-
Kamath, G.; Baker, G. A. In Silico Free Energy Predictions for Ionic Liquid-Assisted Exfoliation of a Graphene Bilayer into Individual Graphene Nanosheets Phys. Chem. Chem. Phys. 2012, 14, 7929-7933
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 7929-7933
-
-
Kamath, G.1
Baker, G.A.2
-
18
-
-
79953673601
-
Physisorption of Hydrophobic and Hydrophilic 1-Alkyl-3-Methylimidazolium Ionic Liquids on the Graphenes
-
Ghatee, M. H.; Moosavi, F. Physisorption of Hydrophobic and Hydrophilic 1-Alkyl-3-Methylimidazolium Ionic Liquids on the Graphenes J. Phys. Chem. C 2011, 115, 5626-5636
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 5626-5636
-
-
Ghatee, M.H.1
Moosavi, F.2
-
19
-
-
43049141516
-
The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals
-
Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
20
-
-
33646464890
-
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
-
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364-382
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
21
-
-
84890021933
-
The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors
-
Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
22
-
-
84874861350
-
Elucidating Interactions between Ionic Liquids and Polycyclic Aromatic Hydrocarbons by Quantum Chemical Calculations
-
Wagle, D.; Kamath, G.; Baker, G. A. Elucidating Interactions between Ionic Liquids and Polycyclic Aromatic Hydrocarbons by Quantum Chemical Calculations J. Phys. Chem. C 2013, 117, 4521-4532
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 4521-4532
-
-
Wagle, D.1
Kamath, G.2
Baker, G.A.3
-
24
-
-
84937684089
-
-
Gaussian 09, revsion B.01; Gaussian, Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. Gaussian 09, revsion B.01; Gaussian, Inc.: Wallingford, CT, 2010.
-
(2010)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
25
-
-
40549115627
-
Cclib: A Library for Package-Independent Computational Chemistry Algorithms
-
O'boyle, N. M.; Tenderholt, A. L.; Langner, K. M. cclib: A Library for Package-Independent Computational Chemistry Algorithms J. Comput. Chem. 2008, 29, 839-845
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 839-845
-
-
O'boyle, N.M.1
Tenderholt, A.L.2
Langner, K.M.3
-
26
-
-
77952032315
-
Revealing Noncovalent Interactions
-
Erin, R. J.; Keinan, S.; Mori-Sanchez, P.; Contreras-Garcia, J.; Cohen, A. J.; Yang, W. Revealing Noncovalent Interactions J. Am. Chem. Soc. 2010, 132, 6498-6506
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 6498-6506
-
-
Erin, R.J.1
Keinan, S.2
Mori-Sanchez, P.3
Contreras-Garcia, J.4
Cohen, A.J.5
Yang, W.6
-
27
-
-
79952583698
-
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
-
Contreras-Garcia, J.; Johnson, E. R.; Keinan, S.; Chaudret, R.; Piquemal, J. P.; Beratan, D. N.; Yang, W. NCIPLOT: A Program for Plotting Noncovalent Interaction Regions J. Chem. Theory Comput. 2011, 7, 625-632
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 625-632
-
-
Contreras-Garcia, J.1
Johnson, E.R.2
Keinan, S.3
Chaudret, R.4
Piquemal, J.P.5
Beratan, D.N.6
Yang, W.7
-
28
-
-
84937686240
-
-
AIM2000 Program Package, Version 2.0; McMaster University: Hamilton, Ontario, Canada
-
Bader, R. F. W. AIM2000 Program Package, Version 2.0; McMaster University: Hamilton, Ontario, Canada, 2002.
-
(2002)
-
-
Bader, R.F.W.1
-
29
-
-
0034373424
-
Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
-
Bickelhaupt, F. M.; Baerends, E. J. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry Rev. Comput. Chem. 2000, 15, 1-86
-
(2000)
Rev. Comput. Chem.
, vol.15
, pp. 1-86
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
30
-
-
20644438873
-
Chemistry with ADF
-
Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Van Gisbergen, S. J. A.; Fonseca Guerra, C.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Van Gisbergen, S.J.A.4
Fonseca Guerra, C.5
Snijders, J.G.6
Ziegler, T.7
-
31
-
-
84875722959
-
-
Theoretical Chemistry, V. U. SCM: Amsterdam, The Netherlands
-
ADF2009. 01; Theoretical Chemistry, V. U., SCM: Amsterdam, The Netherlands, http://www.scm.com.
-
ADF2009. 01
-
-
-
32
-
-
79953778213
-
Evaluation of Cation-Anion Interaction Strength in Ionic Liquids
-
Fernandes, A. M.; Rocha, M. A. A.; Freire, M. G.; Marrucho, I. M.; Coutinho, J. A. P.; Santos, L. M. N. B. F. Evaluation of Cation-Anion Interaction Strength in Ionic Liquids J. Phys. Chem. B 2011, 115, 4033-4041
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 4033-4041
-
-
Fernandes, A.M.1
Rocha, M.A.A.2
Freire, M.G.3
Marrucho, I.M.4
Coutinho, J.A.P.5
Santos, L.M.N.B.F.6
-
33
-
-
38649114339
-
Characterizing the Properties of the N7, N9-Dimethylguaninium Chloride Ion Pairs: Prospecting for the Design of a Novel Ionic Liquid
-
Xing, D.; Bu, Y.; Tan, X. Characterizing the Properties of the N7, N9-Dimethylguaninium Chloride Ion Pairs: Prospecting for the Design of a Novel Ionic Liquid J. Phys. Chem. A 2008, 112, 106-116
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 106-116
-
-
Xing, D.1
Bu, Y.2
Tan, X.3
-
34
-
-
79959231316
-
Structure and Electronic Properties of Amino Acid Ionic Liquids
-
Mohajeri, A.; Ashrafi, A. Structure and Electronic Properties of Amino Acid Ionic Liquids J. Phys. Chem. A 2011, 115, 6589-6593
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 6589-6593
-
-
Mohajeri, A.1
Ashrafi, A.2
-
35
-
-
84861875956
-
Ionic Liquid Based on α-Amino Acid Anion and N7, N9-Dimethylguaninium Cation ([dMG][AA]): Theoretical Study on the Structure and Electronic Properties
-
Shakourian-Fard, M.; Fattahi, A.; Bayat, A. Ionic Liquid Based on α-Amino Acid Anion and N7, N9-Dimethylguaninium Cation ([dMG][AA]): Theoretical Study on the Structure and Electronic Properties J. Phys. Chem. A 2012, 116, 5436-5444
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 5436-5444
-
-
Shakourian-Fard, M.1
Fattahi, A.2
Bayat, A.3
-
36
-
-
84885939456
-
Structural and Electronic Properties of Alkyl-Trifluoroborate Based Ionic Liquids: A Theoretical Study
-
Shakourian-Fard, M.; Jamshidi, Z.; Bayat, A.; Fattahi, A. Structural and Electronic Properties of Alkyl-Trifluoroborate Based Ionic Liquids: A Theoretical Study J. Fluorine Chem. 2013, 153, 96-100
-
(2013)
J. Fluorine Chem.
, vol.153
, pp. 96-100
-
-
Shakourian-Fard, M.1
Jamshidi, Z.2
Bayat, A.3
Fattahi, A.4
-
37
-
-
84886736235
-
Design and Synthesis of New Family of Ionic Liquids Based on 2-Iminium-1,3-Dithiolanes: A Combined Theoretical and Experimental Effort
-
Ziyaei, H. A.; Shakourian-Fard, M.; Vahdati, F. M.; Raeesi, M.; Mahmoodi, H. M.; Behzadi, H. Design and Synthesis of New Family of Ionic Liquids Based on 2-Iminium-1,3-Dithiolanes: A Combined Theoretical and Experimental Effort J. Mol. Struct. 2013, 1056, 56-62
-
(2013)
J. Mol. Struct.
, vol.1056
, pp. 56-62
-
-
Ziyaei, H.A.1
Shakourian-Fard, M.2
Vahdati, F.M.3
Raeesi, M.4
Mahmoodi, H.M.5
Behzadi, H.6
-
38
-
-
77954347637
-
Hydrogen Bonding Interactions between a Representative Pyridinium-Based Ionic Liquid [BuPy][BF4] and Water/Dimethyl Sulfoxide
-
Wang, N. N.; Zhang, Q. G.; Wu, F. G.; Li, Q. Z.; Yu, Z. W. Hydrogen Bonding Interactions between a Representative Pyridinium-Based Ionic Liquid [BuPy][BF4] and Water/Dimethyl Sulfoxide J. Phys. Chem. B 2010, 114, 8689-8700
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 8689-8700
-
-
Wang, N.N.1
Zhang, Q.G.2
Wu, F.G.3
Li, Q.Z.4
Yu, Z.W.5
-
39
-
-
84874405580
-
How Does the Ionic Liquid Organizational Landscape Change When Nonpolar Cationic Alkyl Groups Are Replaced by Polar Isoelectronic Diethers?
-
Kashyap, H. K.; Santos, C. S.; Daly, R. P.; Hettige, J. J.; Sanjeeva Murthy, N.; Shirota, H.; Castner, E. W.; Margulis, C. J. How Does the Ionic Liquid Organizational Landscape Change When Nonpolar Cationic Alkyl Groups Are Replaced by Polar Isoelectronic Diethers? J. Phys. Chem. B 2013, 117, 1130-1135
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 1130-1135
-
-
Kashyap, H.K.1
Santos, C.S.2
Daly, R.P.3
Hettige, J.J.4
Sanjeeva Murthy, N.5
Shirota, H.6
Castner, E.W.7
Margulis, C.J.8
-
40
-
-
84877136142
-
Differences in Ion Interactions for Isoelectronic Ionic Liquid Homologs
-
Lee, H. Y.; Shirota, H.; Castner, E. W. Differences in Ion Interactions for Isoelectronic Ionic Liquid Homologs J. Phys. Chem. Lett. 2013, 4, 1477-1483
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 1477-1483
-
-
Lee, H.Y.1
Shirota, H.2
Castner, E.W.3
-
41
-
-
84867027966
-
Spectroscopic and Computational Analysis of the Molecular Interactions in the Ionic Liquid Ion Pair [BMP]+[TFSI]-
-
Mao, J. X.; Nulwala, H. B.; Luebke, D. R.; Damodaran, K. Spectroscopic and Computational Analysis of the Molecular Interactions in the Ionic Liquid Ion Pair [BMP]+[TFSI]- J. Mol. Liq. 2012, 175, 141-147
-
(2012)
J. Mol. Liq.
, vol.175
, pp. 141-147
-
-
Mao, J.X.1
Nulwala, H.B.2
Luebke, D.R.3
Damodaran, K.4
-
42
-
-
0004592759
-
Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density
-
Koch, U.; Popelier, P. L. A. Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density J. Phys. Chem. 1995, 99, 9747-9754
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 9747-9754
-
-
Koch, U.1
Popelier, P.L.A.2
-
43
-
-
33846615867
-
Towards a Better Understanding of Delocalized Charge in Ionic Liquid Anions
-
Izgorodina, E. I.; Forsyth, M.; MacFarlane, D. R. Towards a Better Understanding of Delocalized Charge in Ionic Liquid Anions Aust. J. Chem. 2007, 60, 15-20
-
(2007)
Aust. J. Chem.
, vol.60
, pp. 15-20
-
-
Izgorodina, E.I.1
Forsyth, M.2
MacFarlane, D.R.3
-
44
-
-
36449009672
-
A Quantitative Study of the Scaling Properties of the Hartree-Fock Method
-
Strout, D. L.; Scuseria, G. E. A Quantitative Study of the Scaling Properties of the Hartree-Fock Method J. Chem. Phys. 1995, 102, 8448-8452
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 8448-8452
-
-
Strout, D.L.1
Scuseria, G.E.2
-
45
-
-
33751392386
-
Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 13. Studies of Benzo[e]pyrene, Benzo[ghi]perylene, Coronene, and Circumcoronene
-
Disch, R. L.; Schulman, J. M.; Peck, R. C. Ab Initio Heats of Formation of Medium-Sized Hydrocarbons. 13. Studies of Benzo[e]pyrene, Benzo[ghi]perylene, Coronene, and Circumcoronene J. Phys. Chem. 1992, 96, 3998-4002
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 3998-4002
-
-
Disch, R.L.1
Schulman, J.M.2
Peck, R.C.3
-
46
-
-
84862692973
-
Theoretical Investigation on the Structural and Electronic Properties of Complexes Formed by Thymine and 2′-Deoxythymidine with Different Anions
-
Shakourian-Fard, M.; Fattahi, A. Theoretical Investigation on the Structural and Electronic Properties of Complexes Formed by Thymine and 2′-Deoxythymidine with Different Anions Struct. Chem. 2012, 23, 17-28
-
(2012)
Struct. Chem.
, vol.23
, pp. 17-28
-
-
Shakourian-Fard, M.1
Fattahi, A.2
-
47
-
-
84865627000
-
What Roles Do Boron Substitutions Play in Structural, Tautomeric, Base Pairing and Electronic Properties of Uracil? NBO & AIM Analysis
-
Tehrani, A. Z.; Abedin, A.; Shakourian-Fard, M.; Fattahi, A. What Roles Do Boron Substitutions Play in Structural, Tautomeric, Base Pairing and Electronic Properties of Uracil? NBO & AIM Analysis J. Phys. Org. Chem. 2012, 25, 787-796
-
(2012)
J. Phys. Org. Chem.
, vol.25
, pp. 787-796
-
-
Tehrani, A.Z.1
Abedin, A.2
Shakourian-Fard, M.3
Fattahi, A.4
-
48
-
-
0035807192
-
Ab Initio Study of Interlayer Interaction of Graphite: Benzene-Coronene and Coronene Dimer Two-Layer Models
-
Ruuska, H.; Pakkanen, T. A. Ab Initio Study of Interlayer Interaction of Graphite: Benzene-Coronene and Coronene Dimer Two-Layer Models J. Phys. Chem. B 2001, 105, 9541-9547
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 9541-9547
-
-
Ruuska, H.1
Pakkanen, T.A.2
-
49
-
-
84986513567
-
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. the Need for High Sampling Density in Formamide Conformational Analysis
-
Breneman, C. M.; Wiberg, K. B. Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis J. Comput. Chem. 1990, 11, 361-373
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
50
-
-
84868206928
-
On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene
-
Wang, Y.; Xu, Z.; Moe, Y. N. On the Performance of Local Density Approximation in Describing the Adsorption of Electron Donating/Accepting Molecules on Graphene Chem. Phys. 2012, 406, 78-85
-
(2012)
Chem. Phys.
, vol.406
, pp. 78-85
-
-
Wang, Y.1
Xu, Z.2
Moe, Y.N.3
-
51
-
-
84859582419
-
Graphite and Hexagonal Boron-Nitride Have the Same Interlayer Distance. Why?
-
Hod, O. Graphite and Hexagonal Boron-Nitride Have the Same Interlayer Distance. Why? J. Chem. Theory Comput. 2012, 8, 1360-1369
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1360-1369
-
-
Hod, O.1
-
52
-
-
36849107181
-
Molecular Orbital Studies of Hydrogen Bond. III. C=O···H2O and H2CO···2H2O
-
Morokuma, K. Molecular Orbital Studies of Hydrogen Bond. III. C=O···H2O and H2CO···2H2O J. Chem. Phys. 1971, 55, 1236-1244
-
(1971)
J. Chem. Phys.
, vol.55
, pp. 1236-1244
-
-
Morokuma, K.1
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