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Performance of DFT/MPWB1K for stacking and H-bonding interactions

Chemical physics letters, 2007-05, Vol.439 (1), p.35-39

2007

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Excitons in organic semiconductors

Synthetic metals, 2011-07, Vol.161 (13), p.1441-1443

Dkhissi, Ahmed

2011

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Atomic scale modeling of interfacial structure of PEDOT/PSS

Synthetic metals, 2009-03, Vol.159 (5), p.546-549

2009

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Optical and Redox Properties of a Series of 3,4-Ethylenedioxythiophene Oligomers

Chemistry : a European journal, 2002-05, Vol.8 (10), p.2384-2396

2002

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Evaluation of exchange-correlation functionals in comparison to B3LYP for the description of silicon and Cu-doped silicon clusters

International journal of quantum chemistry, 2008, Vol.108 (5), p.996-1003

Dkhissi, Ahmed

2008

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Off-Lattice Flory–Huggins Approximations for the Tailored Calculation of Activity Coefficients of Organic Solutes in Random and Block Copolymers

Industrial & engineering chemistry research, 2017-01, Vol.56 (3), p.774-787

2017

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Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

Theoretical chemistry accounts, 2015-05, Vol.134 (5), Article 66

2015

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Metahybrid Density Functional Theory and Correlated ab Initio Studies on Microhydrated Adenine−Thymine Base Pairs

The journal of physical chemistry. B, 2008-07, Vol.112 (30), p.9182-9186

2008

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A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride

Theoretical chemistry accounts, 2015, Vol.134 (1), Article 1593

2015

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Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H2O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (10), p.2112-2119

2000

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Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?

Journal of computational chemistry, 2009-06, Vol.30 (8), p.1179-1184

2009

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The electrostatic probe: a tool for the investigation of the Aβ(1-16) peptide deformations using the static modes

Physical chemistry chemical physics : PCCP, 2011-08, Vol.13 (32), p.14611-14616

2011

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The electrostatic probe: a tool for the investigation of the A[small beta](1-16) peptide deformations using the static modes

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (32), p.14611-14616

2011

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Hybrid density functionals and ab initio studies of 2-pyridone–H2O and 2-pyridone–(H2O)2

Chemical physics letters, 2000-06, Vol.324 (1-3), p.127-136

2000

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Atomic-scale determination of DNA conformational response to strained furanose: a static mode approach

Tetrahedron, 2010-11, Vol.66 (47), p.9123-9128

2010

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Matrix-Isolation FT-IR Study and Theoretical Calculations of the Hydrogen-Bond Interaction of Hypoxanthine with H2O

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-05, Vol.106 (18), p.4502-4512

2002

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Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study

Journal of physical chemistry. C, 2009-09, Vol.113 (35), p.15652-15657

2009

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Comparative Theoretical Study of Poly[3-(4-Octylphenyl)thiophenes] and Poly[3-(4-octylphenoxy)thiophenes] as Promising Photovoltaic Cells Materials

Computation in Modern Science and Engineering, Volume 2, Part A (AIP Conference Proceedings Volume 963), 2007, Vol.963, p.35-39

2007

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Theoretical Investigation of the Interaction between 2-Pyridone/2-Hydroxypyridine and Ammonia

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-06, Vol.104 (23), p.5625-5630

2000

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A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules

Chemical physics, 2007-11, Vol.340 (1-3), p.12-16

2007

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A new insight into the understanding of the collapsed form of poly( N-isopropylacrylamide) molecules

Chemical physics, 2007-11, Vol.340 (1), p.12-16

2007

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Theoretical Calculations and Matrix-Isolation FT-IR Studies of Hydrogen-Bonded Complexes of Molecules Modeling Cytosine or Isocytosine Tautomers. 7. 2-Hydroxypyridine/2-Oxopyridine Complexes with H2O

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-11, Vol.104 (43), p.9785-9792

2000

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Matrix-Isolation FT-IR Study and Theoretical Calculations of the Hydrogen-Bond Interaction of Hypoxanthine with H 2 O

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-05, Vol.106 (18), p.4502-4512

2002

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Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H 2 O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (10), p.2112-2119

2000

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Hybrid density functionals and ab initio studies of 2-pyridone–H 2O and 2-pyridone–(H 2O) 2

Chemical physics letters, 2000, Vol.324 (1), p.127-136

2000

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Performance of DFT/MPWB1K for stacking and H-bonding interactions

Excitons in organic semiconductors

Atomic scale modeling of interfacial structure of PEDOT/PSS

Optical and Redox Properties of a Series of 3,4-Ethylenedioxythiophene Oligomers

Evaluation of exchange-correlation functionals in comparison to B3LYP for the description of silicon and Cu-doped silicon clusters

Off-Lattice Flory–Huggins Approximations for the Tailored Calculation of Activity Coefficients of Organic Solutes in Random and Block Copolymers

Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

Metahybrid Density Functional Theory and Correlated ab Initio Studies on Microhydrated Adenine−Thymine Base Pairs

A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride

Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H2O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data

Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?

The electrostatic probe: a tool for the investigation of the Aβ(1-16) peptide deformations using the static modes

The electrostatic probe: a tool for the investigation of the A[small beta](1-16) peptide deformations using the static modes

Hybrid density functionals and ab initio studies of 2-pyridone–H2O and 2-pyridone–(H2O)2

Atomic-scale determination of DNA conformational response to strained furanose: a static mode approach

Matrix-Isolation FT-IR Study and Theoretical Calculations of the Hydrogen-Bond Interaction of Hypoxanthine with H2O

Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study

Comparative Theoretical Study of Poly[3-(4-Octylphenyl)thiophenes] and Poly[3-(4-octylphenoxy)thiophenes] as Promising Photovoltaic Cells Materials

Theoretical Investigation of the Interaction between 2-Pyridone/2-Hydroxypyridine and Ammonia

A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules

A new insight into the understanding of the collapsed form of poly( N-isopropylacrylamide) molecules

Theoretical Calculations and Matrix-Isolation FT-IR Studies of Hydrogen-Bonded Complexes of Molecules Modeling Cytosine or Isocytosine Tautomers. 7. 2-Hydroxypyridine/2-Oxopyridine Complexes with H2O

Matrix-Isolation FT-IR Study and Theoretical Calculations of the Hydrogen-Bond Interaction of Hypoxanthine with H 2 O

Density Functional Theory Study of the Hydrogen-Bonded Pyridine−H 2 O Complex: A Comparison with RHF and MP2 Methods and with Experimental Data

Hybrid density functionals and ab initio studies of 2-pyridone–H 2O and 2-pyridone–(H 2O) 2

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