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Theoretical ab Initio Study of the Series of N2X+ Cations with X = F, Cl, Br, and I. New Insights on the “Unusual” N2F+ Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (48), p.9660-9666

Papakondylis, Aristotle

2016

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Electronic Structure and Bonding of the Fastidious Species CN2 and CP2: A First-Principles Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (47), p.10290-10302

2019

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Theoretical ab Initio Study of the Series of N 2 X + Cations with X = F, Cl, Br, and I. New Insights on the "Unusual" N 2 F + Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (48), p.9660-9666

Papakondylis, Aristotle

2016

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Electronic Structure and Bonding of the Fastidious Species CN 2 and CP 2 : A First-Principles Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (47), p.10290-10302

2019

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Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules 11 BNg ( X 2 Π, A 2 Σ + ) and 11 BNg 2 ( X̃ 2 B 1 ), Ng = 4 He, 20 Ne, 40 Ar, 84 Kr, and 132 Xe

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-06, Vol.118 (22), p.3990-3995

2014

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Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules super(11)BNg (X super(2) capital pi , A super(2) capital sigma super(+)) and super(11)BNg sub(2) (X super(2)B sub(1)), Ng = super(4)He, super(20)Ne, super(40)Ar, super(84)Kr, and super(132)Xe

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-06, Vol.118 (22), p.3990-3995-3990-3995

2014

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Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO0,±. Ground and Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (34), p.9333-9341

2010

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Ab initio study of the electronic structure of zinc oxide and its ions, ZnO(0,+/-). Ground and excited states

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (34), p.9333-9341

2010

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Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO 0,± . Ground and Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (34), p.9333-9341

2010

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Ab Initio Investigation of the Electronic Structure and Bonding of the HC(N2) x + and HC(CO) x + Cations, x = 1, 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (29), p.6549-6554

2005

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Accurate ab initio structural parameters of the diatomic and triatomic van der Waals molecules (11)BNg (X(2)Π, A(2)Σ(+)) and (11)BNg2 (X̃(2)B1), Ng = (4)He, (20)Ne, (40)Ar, (84)Kr, and (132)Xe

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-06, Vol.118 (22), p.3990-3995

2014

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On the Bonding Nature of the N5+(=N(N2)2+) Cation and Related Species N(CO)x+, N(NH3)x+, and NRx+, x = 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-05, Vol.106 (17), p.4435-4442

2002

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All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-10, Vol.111 (39), p.10002-10009

2007

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Carbonyl Boron and Related Systems: An ab Initio Study of B−X and YB⋮BY (1Σg +), Where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-05, Vol.108 (19), p.4335-4340

2004

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Carbonyl Boron and Related Systems: An ab Initio Study of B−X and YB⋮BY ( 1 Σ g + ), Where X = He, Ne, Ar, Kr, CO, CS, N 2 and Y = Ar, Kr, CO, CS, N 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-05, Vol.108 (19), p.4335-4340

2004

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Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules 11BNg (X 2Π, A 2Σ+) and 11BNg2 (X̃ 2B1), Ng = 4He, 20Ne, 40Ar, 84Kr, and 132Xe

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-06, Vol.118 (22), p.3990-3995

2014

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Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng)n+, n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCArn+, HCKrn+, and HCXen+ Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-12, Vol.108 (50), p.11127-11131

2004

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Theoretical Investigation of the Electronic States of Calcium Carbide, CaC

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-09, Vol.107 (38), p.7650-7655

2003

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A Theoretical Investigation of the Structure and Bonding of Diazomethane, CH 2 N 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-03, Vol.103 (9), p.1255-1259

1999

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Structure and Bonding of the Polytopic Molecule Li[BO]. A Theoretical Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-07, Vol.105 (29), p.7106-7110

2001

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Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng) n +, n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCAr n +, HCKr n +, and HCXe n + Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-12, Vol.108 (50), p.11127-11131

2004

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A Theoretical Investigation of the Structure and Bonding of Diazomethane, CH2N2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-03, Vol.103 (9), p.1255-1259

1999

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On the Bonding Nature of the N 5 + (=N(N 2 ) 2 + ) Cation and Related Species N(CO) x + , N(NH 3 ) x + , and NR x + , x = 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-05, Vol.106 (17), p.4435-4442

2002

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Electronic and Geometrical Structure of the Sc[BO]+ Cation. An Ab Initio Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-11, Vol.103 (46), p.9359-9363

1999

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On the Electronic Structure of NLi 2 and PLi 2 , Ground and Low-Lying Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-03, Vol.102 (12), p.2223-2230

1998

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Zeitschrift / SerieProceedings Of The National Academy Of Sciences - Pnas

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Zeitschrift / SerieThe Journal Of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory

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Theoretical ab Initio Study of the Series of N2X+ Cations with X = F, Cl, Br, and I. New Insights on the “Unusual” N2F+ Species

Electronic Structure and Bonding of the Fastidious Species CN2 and CP2: A First-Principles Study

Theoretical ab Initio Study of the Series of N 2 X + Cations with X = F, Cl, Br, and I. New Insights on the "Unusual" N 2 F + Species

Electronic Structure and Bonding of the Fastidious Species CN 2 and CP 2 : A First-Principles Study

Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules 11 BNg ( X 2 Π, A 2 Σ + ) and 11 BNg 2 ( X̃ 2 B 1 ), Ng = 4 He, 20 Ne, 40 Ar, 84 Kr, and 132 Xe

Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules super(11)BNg (X super(2) capital pi , A super(2) capital sigma super(+)) and super(11)BNg sub(2) (X super(2)B sub(1)), Ng = super(4)He, super(20)Ne, super(40)Ar, super(84)Kr, and super(132)Xe

Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO0,±. Ground and Excited States

Ab initio study of the electronic structure of zinc oxide and its ions, ZnO(0,+/-). Ground and excited states

Ab initio Study of the Electronic Structure of Zinc Oxide and its Ions, ZnO 0,± . Ground and Excited States

Ab Initio Investigation of the Electronic Structure and Bonding of the HC(N2) x + and HC(CO) x + Cations, x = 1, 2

Accurate ab initio structural parameters of the diatomic and triatomic van der Waals molecules (11)BNg (X(2)Π, A(2)Σ(+)) and (11)BNg2 (X̃(2)B1), Ng = (4)He, (20)Ne, (40)Ar, (84)Kr, and (132)Xe

On the Bonding Nature of the N5+(=N(N2)2+) Cation and Related Species N(CO)x+, N(NH3)x+, and NRx+, x = 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept?

All-Electron First Principles Calculations of the Ground and Some Low-Lying Excited States of BaI

Carbonyl Boron and Related Systems: An ab Initio Study of B−X and YB⋮BY (1Σg +), Where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2

Carbonyl Boron and Related Systems: An ab Initio Study of B−X and YB⋮BY ( 1 Σ g + ), Where X = He, Ne, Ar, Kr, CO, CS, N 2 and Y = Ar, Kr, CO, CS, N 2

Accurate ab Initio Structural Parameters of the Diatomic and Triatomic van der Waals Molecules 11BNg (X 2Π, A 2Σ+) and 11BNg2 (X̃ 2B1), Ng = 4He, 20Ne, 40Ar, 84Kr, and 132Xe

Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng)n+, n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCArn+, HCKrn+, and HCXen+ Species

Theoretical Investigation of the Electronic States of Calcium Carbide, CaC

A Theoretical Investigation of the Structure and Bonding of Diazomethane, CH 2 N 2

Structure and Bonding of the Polytopic Molecule Li[BO]. A Theoretical Investigation

Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng) n +, n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCAr n +, HCKr n +, and HCXe n + Species

A Theoretical Investigation of the Structure and Bonding of Diazomethane, CH2N2

On the Bonding Nature of the N 5 + (=N(N 2 ) 2 + ) Cation and Related Species N(CO) x + , N(NH 3 ) x + , and NR x + , x = 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept?

Electronic and Geometrical Structure of the Sc[BO]+ Cation. An Ab Initio Investigation

On the Electronic Structure of NLi 2 and PLi 2 , Ground and Low-Lying Excited States

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