A. Kalemos

发表

Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl.

R. Prosmiti, A. Kalemos, 2014, The Journal of chemical physics.

A. Mavridis, A. Kalemos, Thom H. Dunning Jr *, 2004 .

Hypervalent Bonding in the OF ( a 4 Σ − ) , SF ( a 4 Σ − ) , SF 5 / SF 6 , and OSF 4 Species

A. Kalemos, 2018 .

An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO⁺), and anionic (BO⁻) species.

I. Magoulas, A. Kalemos, 2014, The Journal of chemical physics.

The nature of the chemical bond in NO3, neutral and anion

A. Kalemos, 2020, Theoretical Chemistry Accounts.

An accurate description of the ground and excited states of SiH

A. Metropoulos, A. Mavridis, A. Kalemos, 1999 .

Interpretation of the predissociation of the CO Rydberg W (1)Π (v = 1) level.

A. Kalemos, H. Lefebvre-Brion, 2016, The Journal of chemical physics.

Some ab initio thoughts on the bonding in O3H

A. Kalemos, 2020 .

Electronic spectroscopy and electronic structure of diatomic CrC.

A. Mavridis, M. Morse, D. J. Brugh, 2010, The Journal of chemical physics.

Structure and bonding of ScCN and ScNC: Ground and low-lying states

A. Metropoulos, A. Mavridis, A. Kalemos, 2012 .

Electronic spectroscopy and electronic structure of diatomic TiFe.

A. Mavridis, M. Morse, O. Krechkivska, 2012, The Journal of chemical physics.

Elucidation of the structural characteristics of the isovalent species Li[CO] and Li[CS] by ab anitio calculations

A. Mavridis, A. Papakondylis, A. Kalemos, 1996 .

On the Electronic Structure of ScB+: Ground and Low-Lying Excited States

A. Mavridis, A. Kalemos, 1998 .

Response to "Comment on 'Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species"' [J. Chem. Phys. 144, 027101 (2016)].

A. Kalemos, 2016, The Journal of chemical physics.

Theoretical Investigation of Scandium Carbide, ScC

A. Mavridis, J. F. Harrison, A. Kalemos, 2001 .

“Hypervalency” and the chemical bond

A. Mavridis, E. Miliordos, I. Ariyarathna, 2019, Computational and Theoretical Chemistry.

The Sc(2) dimer revisited.

A. Mavridis, A. Kalemos, I. Kaplan, 2010, The Journal of chemical physics.

An ab initio study on the bonding in H2CO3 and related species

A. Kalemos, 2021, Molecular Physics.

The electronic structure of the two lowest states of CuC.

T. Dunning, A. Mavridis, A. Kalemos, 2008, The Journal of chemical physics.

An ab initio study of the electronic structure of BF and BF+.

I. Magoulas, A. Mavridis, A. Kalemos, 2013, The Journal of chemical physics.

The nature of the chemical bond in BeO0,-, BeOBe+,0,-, and in their hydrogenated products HBeO0,-, BeOH, HBeOH, BeOBeH+,0,-, and HBeOBeH.

A. Kalemos, 2017, The Journal of chemical physics.

On symmetry breaking in BNB: real or artifactual?

T. Dunning, A. Mavridis, A. Kalemos, 2004, The Journal of chemical physics.

Reply to the >comment on 'an ab initio study of the e 3Πg state of the iodine molecule'>

Á. Valdés, R. Prosmiti, A. Kalemos, 2013 .

An ab initio study of the E 3Πg state of the iodine molecule.

Á. Valdés, R. Prosmiti, A. Kalemos, 2012, The journal of physical chemistry. A.

Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±

A. Mavridis, A. Kalemos, Athanassios A. Vassilakis, 2014, Theoretical Chemistry Accounts.

The electronic structure of Ti2 and Ti2(+).

A. Mavridis, A. Kalemos, 2011, The Journal of chemical physics.

All electron ab initio calculations on the ScTi molecule: a really hard nut to crack

A. Mavridis, A. Kalemos, 2013, Theoretical Chemistry Accounts.

Note: Calculation of the branching ratios for the predissociation of the Rydberg CO W1Π(v=1) level.

A. Kalemos, H. Lefebvre-Brion, 2016, The Journal of chemical physics.

CH4, an ab initio story of an archetypal species.

A. Kalemos, 2022, The Journal of chemical physics.

Be3−, an ab initio study

A. Kalemos, 2020 .

The nature of the chemical bond in borazine (B3N3H6), boroxine (B3O3H3), carborazine (B2N2C2H6), and related species

A. Kalemos, 2018 .

The nature of the chemical bond in Be2+, Be2, Be2-, and Be3.

A. Kalemos, 2016, The Journal of chemical physics.

Revisiting the symmetry breaking in the X̃(2)Σu (+) state of BNB.

A. Kalemos, 2016, The Journal of chemical physics.

Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species.

A. Kalemos, 2015, The Journal of chemical physics.

The electronic structure and bonding of AlNAl.

A. Mavridis, A. Kalemos, 2009, The Journal of chemical physics.

Electronic structure and bonding of ozone.

A. Mavridis, A. Kalemos, 2008, The Journal of chemical physics.

An ab initio study of the electronic structure of boron arsenide, BAs.

I. Magoulas, A. Kalemos, 2013, The Journal of chemical physics.

Electronic structure of linear TiCH

T. Dunning, A. Mavridis, J. F. Harrison, 2003 .

Myths and reality of hypervalent molecules. The electronic structure of FClO(x), x = 1-3, Cl3PO, Cl3PCH2, Cl3CClO, and C(ClO)4.

A. Mavridis, A. Kalemos, 2011, Journal of Physical Chemistry A.

Theoretical investigation of the He-I2(E3Πg) ion-pair state: ab initio intermolecular potential and vibrational levels.

Á. Valdés, R. Prosmiti, A. Kalemos, 2012, The Journal of chemical physics.

Symmetry breaking in a nutshell: the odyssey of a pseudo problem in molecular physics. The X̃(2)Σ(u)(+) BNB case revisited.

A. Kalemos, 2013, The Journal of chemical physics.

A new, definitive analysis of a very old spectrum: the highly perturbed A2Πu-X2Πg band system of the chlorine cation (Cl2+).

R. Field, D. Clouthier, A. Kalemos, 2012, The Journal of chemical physics.

The Nature of the Chemical Bond in BeF- and Related Species.

A. Kalemos, 2018, The journal of physical chemistry. A.

An ab initio study of Li+ …CS, a purely electrostatic system

A. Mavridis, A. Papakondylis, A. Kalemos, 1995 .

Metal-Free Activation of N2 by Persistent Carbene Pairs: An Ab Initio Investigation

E. Miliordos, A. Kalemos, Shahriar N. Khan, 2019, The Journal of Physical Chemistry C.

The Sc(2) dimer revisited.

A. Mavridis, A. Kalemos, I. Kaplan, 2010, The Journal of chemical physics.

An ab initio study of the bonding in BeH (X 2Σ+), BeH− (X 1Σ+), Be2(X 1Σ+ g ), O3 (X˜1A1), and CO3 (˜X 1A1) through an adiabatic to diabatic transformation

A. Kalemos, 2023, Molecular Physics.

An ab initio journey into the electronic structure of Be 3

A. Kalemos, 2023, Molecular Physics.

The electronic structure of Ti2 and Ti2(+).

A. Mavridis, A. Kalemos, 2011, The Journal of chemical physics.

The electronic structure of vanadium carbide, VC.

T. Dunning, A. Mavridis, A. Kalemos, 2005, The Journal of chemical physics.