List of works - Eluvathingal Jemmis

A DFT Study on the Stabilization of the B≡B Triple Bond in a Metallaborocycle: Contrasting Electronic Structures of Boron and Carbon Analogues.

scientific article published on 30 May 2017

A Theoretical Investigation of the Ni(II)-Catalyzed Hydrovinylation of Styrene.

scientific article published on June 2009

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

scientific article published on 05 June 2019

A theoretical study of transition metal complexes of C60 and C70 and their ring-opened alternatives

scientific article

A theoretical study on the mechanism of boron metathesis

scientific article published on 29 June 2007

A unifying electron-counting rule for macropolyhedral boranes, metallaboranes, and metallocenes

scientific article (publication date: 9 May 2001)

Analogies between boron and carbon

scientific article published on 01 November 2003

Aromaticity in X3Y3H6(X = B, Al, Ga; Y = N, P, As), X3Z3H3(Z = O, S, Se), and Phosphazenes. Theoretical Study of the Structures, Energetics, and Magnetic Properties

scientific article published on 01 May 1998

B-B coupling and B-B catenation: Computational study of the structure and reactions of metal-bis(borylene) complexes

scientific article published on 09 November 2018

Bond Localization in Annelated Benzenes: An Additivity Scheme

scientific article published on 01 December 1996

Bond length and bond multiplicity: σ-bond prevents short π-bonds

scientific article published on 18 April 2006

Chlorinated hypoelectronic dimetallaborane clusters: synthesis, characterization, and electronic structures of (eta(5)-C5Me5W)2B5H(n)Cl(m) (n = 7, m = 2 and n = 8, m = 1).

scientific article

Closo versus hypercloso metallaboranes: A DFT study

scientific article published on 01 August 2009

Cobalt(II) complexes of terpyridine bases as photochemotherapeutic agents showing cellular uptake and photocytotoxicity in visible light

scientific article published on 24 December 2010

Condensed two- and three-dimensional aromatic systems: a theoretical study on the relative stabilities of isomers of CB19H16+, B20H15Cl, and B20H14Cl2 and comparison to B12H10Cl22-, C6H4Cl2, C10H7Cl, and C10H6Cl2.

scientific article published in October 2005

Consequence of Ligand Bite Angle on Bismuth Lewis Acidity.

scientific article published on 9 August 2017

Continuum in the X-Z---Y weak bonds: Z= main group elements

scientific article published on 17 August 2015

Contrasting Behavior of the Z Bonds in X-Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals.

scientific article published on 11 January 2017

Control of stability through overlap matching: closo-carborynes and closo-silaborynes

scientific article published in April 2002

Design, synthesis, and DNA binding properties of photoisomerizable azobenzene-distamycin conjugates: an experimental and computational study

scientific article

Does a sterically bulky group occupy the equatorial site in trigonal bipyramidal phosphorus?

scientific article published on 01 January 2004

Electronic requirements for macropolyhedral boranes

scientific article (publication date: 2002)

Electronic structure and bonding in neutral and dianionic boradiphospholes: R'BC2P2R2 (R = H, tBu, R' = H, Ph)

scientific article published on 01 August 2009

Electronic structure and bonding of β -rhombohedral boron using cluster fragment approach

scientific article

Electronic structure and bonding studies on triple-decker sandwich complexes with a P6 middle ring

scientific article published on 01 January 2007

Electrostatic repulsion as an additional selectivity factor in asymmetric proline catalysis

scientific article published on 21 June 2006

Exohedral Complexation of B40 , C60 and Arenes with Transition Metals: A Comparative DFT Study

scientific article published on 8 November 2016

From a Möbius-aromatic interlocked Mn2B10H10 wheel to the metal-doped boranaphthalenes M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): a molecules to materials cont

scientific article published in 2022

Generation of cationic two-coordinate group-13 ligand systems by spontaneous halide ejection: remarkably nucleophile-resistant (dimethylamino)borylene complexes.

scientific article published in April 2010

Halogen bond shortens and strengthens the bridge bond of [1.1.1]propellane and the open form of [2.2.2]propellane

scientific article published on 01 October 2018

Heterolytic activation of H-X (X = H, Si, B, and C) bonds: an experimental and theoretical investigation

scientific article published on 07 April 2007

Hypercarbons in polyhedral structures

scientific article

Is borazine aromatic? Unusual parallel behavior between hydrocarbons and corresponding B-N analogues

scientific article published on 01 July 2001

Isolation of base stabilized fluoroborylene and its radical cation

scientific article published on 29 May 2019

Ketocyanine dyes: impact of conjugation length on optical absorption and third-order polarizabilities

scientific article published on 01 May 2015

Magic electron counts and bonding in tubular boranes

scientific article published on 01 July 2003

Mechanism of gallic acid biosynthesis in bacteria (Escherichia coli) and walnut (Juglans regia)

scientific article

Metallacyclocumulenes: a theoretical perspective on the structure, bonding, and reactivity.

scientific article published on 29 August 2014

Missing hydrogens in B(19)H(20)(-)? Application of electron counting rule for edge-sharing macropolyhedral boranes

scientific article published on 01 April 2001

Negative hyperconjugation and red-, blue- or zero-shift in X-Z∙∙∙Y complexes.

scientific article published on January 2015

New insights into the visible-light-induced DNA cleavage activity of dipyridoquinoxaline complexes of bivalent 3d-metal ions.

scientific article published on 29 November 2007

Non-covalent C-Cl…π interaction in acetylene-carbon tetrachloride adducts: Matrix isolation infrared and ab initio computational studies

scientific article published on 17 December 2015

Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga).

scientific article published in December 2003

Orbital compatibility in the condensation of polyhedral boranes

scientific article published on 01 January 2008

Organoaluminum cations for carbonyl activation

scientific article published on 01 December 2019

Overlap of Radial Dangling Orbitals Controls the Relative Stabilities of Polyhedral B nH n- x Isomers ( n = 5-12, x = 0 to n - 1)

scientific article published on 27 February 2019

P3F9(2-): an all-pseudo-π* 2π-aromatic

scientific article published on 17 October 2013

Photophysical and duplex-DNA-binding properties of distamycin dimers based on 4,4'- and 2,2'-dialkoxyazobenzenes as the core

scientific article

Polyhedral borane analogues of the benzynes and beyond: bonding in variously charged B12H10 isomers

scientific article published on 20 March 2012

Polyhedral boranes and elemental boron: direct structural relations and diverse electronic requirements

scientific article published in May 2001

Reactions of group 4 metallocene alkyne complexes with carbodiimides: experimental and theoretical studies of the structure and bonding of five-membered hetero-metallacycloallenes

scientific article published on 17 March 2011

Reactions of titanocene bis(trimethylsilyl)acetylene complexes with carbodiimides: an experimental and theoretical study of complexation versus C-N bond activation

scientific article published on 18 September 2012

Reactivity of bispropargyl sulfones under basic conditions: interplay between Garratt-Braverman and Schmittel/Myers-Saito cyclization pathway

scientific article published on 07 March 2012

Red-, blue-, or no-shift in hydrogen bonds: a unified explanation

scientific article published on 22 March 2007

Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)-ene

scientific article published on 11 August 2004

Relative stability of closo-closo, closo-nido, and nido-nido macropolyhedral boranes: the role of orbital compatibility

scientific article published on 01 August 2009

Reversal of stability on metalation of pentagonal-bipyramidal (1-MB6H7(2-) 1-M-2-CB5H7(1-) and 1-M-2,4-C2B4H7) and Icosahedral (1-MB11H12(2-) 1-M-2-CB10H12(1-) and 1-M-2,4-C2B9H12) boranes (M = Al, Ga, In, and Tl): energetics of condensation and rel

scientific article published in August 2006

Selectivity in Garratt-Braverman cyclization: an experimental and computational study

scientific article published on 08 February 2011

Stabilization of Classical [B2 H5 ]- : Structure and Bonding of [(CpTa)2 (B2 H5 )(μ-H)L2 ] (Cp=η5 -C5 Me5 ; L=SCH2 S)

scientific article published on 22 October 2019

Stabilization of diborane(4) by transition metal fragments and a novel metal to π Dewar-Chatt-Duncanson model of back donation

scientific article published in August 2013

Stabilization of tricoordinate pyramidal boron: theoretical studies on CBSiH5, BSi2H5, CBGeH5, and CBSnH5

scientific article published on 01 February 2003

Structure and bonding in cyclic isomers of B2AlH(n)(m) (n = 3-6, m = -2 to +1): a comparative study with B3H(n)(m), BAl2H(n)(m) and Al3H(n)(m)

scientific article published on 01 December 2008

Structure and bonding in cyclic isomers of BAl2Hnm (n=3-6, m=-2 to +1): preference for planar tetracoordination, pyramidal tricoordination, and divalency

scientific article published on 01 January 2007

Structure and bonding in stannadiphospholes and their dianions SnC2P2R2m (R=H, tBu m=0, -2): a comparative study with C5H5+ and C5H5- analogues

scientific article published on 15 July 2011

Structure, reactivity and aromaticity of acenes and their BN analogues: a density functional and electrostatic investigation

scientific article published in September 2004

Structure-activity relationship of photocytotoxic iron(III) complexes of modified dipyridophenazine ligands

scientific article published on 10 March 2011

Structures and bonding in [L]M(μ-CCR)2M[L] and [L]M(μ-RC4R)M[L]: requirements for C-C coupling

scientific article published on 01 April 2020

Stuffing Improves the Stability of Fullerenelike Boron Clusters

scientific article (publication date: 24 April 2008)

Synthesis, Characterization, and Electronic Structure of New Type of Heterometallic Boride Clusters

scientific article published on 29 August 2011

Synthesis, Structure, Bonding and Reactivity of Metal Complexes comprising Diborane(4) and Diborene(2): [{CpMo(CO)2}2{µ-η2:η2-B2H4}] and [{CpM(CO)2}2B2H2M(CO)4], M=Mo,W.

scientific article published on 26 April 2018

Tandem Si-C and C-H activation for decamethylhafnocene and bis(trimethylsilyl)acetylene

scientific article published on 01 January 2007

The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates

scientific article published on 27 January 2017

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions.

scientific article published in April 2015

The rearrangement of dicarboranyl methyl cation: a possible synthetic strategy toward cationic closo-tricarbaboranes

scientific article published in December 2003

The richness of structures available to CpMS4MCp complexes

Theoretical evidence of the stabilization of an unusual four-membered metallacycloallene by a transition-metal fragment

scientific article published on 23 April 2012

Theoretical study of the reaction of B20H16 with MeCN: closo/closo to closo/nido conversion

scientific article published on 26 April 2008

Vertex-fused metallaborane clusters: synthesis, characterization and electronic structure of [(eta5-C5Me5Mo)3MoB9H18].

scientific article published in February 2010

Which one is preferred: Myers-Saito cyclization of ene-yne-allene or Garratt-Braverman cyclization of conjugated bisallenic sulfone? A theoretical and experimental study

scientific article published in November 2009

pH Dependence of a 310-Helix versus a Turn in the M-Loop Region of PDE4: Observations on PDB Entries and an Electronic Structure Study.

scientific article published in June 2008

List of works by Eluvathingal Jemmis

A DFT Study on the Stabilization of the B≡B Triple Bond in a Metallaborocycle: Contrasting Electronic Structures of Boron and Carbon Analogues.

A Theoretical Investigation of the Ni(II)-Catalyzed Hydrovinylation of Styrene.

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

A theoretical study of transition metal complexes of C60 and C70 and their ring-opened alternatives

A theoretical study on the mechanism of boron metathesis

A unifying electron-counting rule for macropolyhedral boranes, metallaboranes, and metallocenes

Analogies between boron and carbon

Aromaticity in X3Y3H6(X = B, Al, Ga; Y = N, P, As), X3Z3H3(Z = O, S, Se), and Phosphazenes. Theoretical Study of the Structures, Energetics, and Magnetic Properties

B-B coupling and B-B catenation: Computational study of the structure and reactions of metal-bis(borylene) complexes

Bond Localization in Annelated Benzenes: An Additivity Scheme

Bond length and bond multiplicity: σ-bond prevents short π-bonds

Chlorinated hypoelectronic dimetallaborane clusters: synthesis, characterization, and electronic structures of (eta(5)-C5Me5W)2B5H(n)Cl(m) (n = 7, m = 2 and n = 8, m = 1).

Closo versus hypercloso metallaboranes: A DFT study

Cobalt(II) complexes of terpyridine bases as photochemotherapeutic agents showing cellular uptake and photocytotoxicity in visible light

Condensed two- and three-dimensional aromatic systems: a theoretical study on the relative stabilities of isomers of CB19H16+, B20H15Cl, and B20H14Cl2 and comparison to B12H10Cl22-, C6H4Cl2, C10H7Cl, and C10H6Cl2.

Consequence of Ligand Bite Angle on Bismuth Lewis Acidity.

Continuum in the X-Z---Y weak bonds: Z= main group elements

Contrasting Behavior of the Z Bonds in X-Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals.

Control of stability through overlap matching: closo-carborynes and closo-silaborynes

Design, synthesis, and DNA binding properties of photoisomerizable azobenzene-distamycin conjugates: an experimental and computational study

Does a sterically bulky group occupy the equatorial site in trigonal bipyramidal phosphorus?

Electronic requirements for macropolyhedral boranes

Electronic structure and bonding in neutral and dianionic boradiphospholes: R'BC2P2R2 (R = H, tBu, R' = H, Ph)

Electronic structure and bonding of β -rhombohedral boron using cluster fragment approach

Electronic structure and bonding studies on triple-decker sandwich complexes with a P6 middle ring

Electrostatic repulsion as an additional selectivity factor in asymmetric proline catalysis

Exohedral Complexation of B40 , C60 and Arenes with Transition Metals: A Comparative DFT Study

From a Möbius-aromatic interlocked Mn<sub>2</sub>B<sub>10</sub>H<sub>10</sub> wheel to the metal-doped boranaphthalenes M<sub>2</sub>@B<sub>10</sub>H<sub>8</sub> and M<sub>2</sub>B<sub>5</sub> 2D-sheets (M = Mn and Fe): a molecules to materials cont

Generation of cationic two-coordinate group-13 ligand systems by spontaneous halide ejection: remarkably nucleophile-resistant (dimethylamino)borylene complexes.

Halogen bond shortens and strengthens the bridge bond of [1.1.1]propellane and the open form of [2.2.2]propellane

Heterolytic activation of H-X (X = H, Si, B, and C) bonds: an experimental and theoretical investigation

Hypercarbons in polyhedral structures

Is borazine aromatic? Unusual parallel behavior between hydrocarbons and corresponding B-N analogues

Isolation of base stabilized fluoroborylene and its radical cation

Ketocyanine dyes: impact of conjugation length on optical absorption and third-order polarizabilities

Magic electron counts and bonding in tubular boranes

Mechanism of gallic acid biosynthesis in bacteria (Escherichia coli) and walnut (Juglans regia)

Metallacyclocumulenes: a theoretical perspective on the structure, bonding, and reactivity.

Missing hydrogens in B(19)H(20)(-)? Application of electron counting rule for edge-sharing macropolyhedral boranes

Negative hyperconjugation and red-, blue- or zero-shift in X-Z∙∙∙Y complexes.

New insights into the visible-light-induced DNA cleavage activity of dipyridoquinoxaline complexes of bivalent 3d-metal ions.

Non-covalent C-Cl…π interaction in acetylene-carbon tetrachloride adducts: Matrix isolation infrared and ab initio computational studies

Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga).

Orbital compatibility in the condensation of polyhedral boranes

Organoaluminum cations for carbonyl activation

Overlap of Radial Dangling Orbitals Controls the Relative Stabilities of Polyhedral B nH n- x Isomers ( n = 5-12, x = 0 to n - 1)

P3F9(2-): an all-pseudo-π* 2π-aromatic

Photophysical and duplex-DNA-binding properties of distamycin dimers based on 4,4'- and 2,2'-dialkoxyazobenzenes as the core

Polyhedral borane analogues of the benzynes and beyond: bonding in variously charged B12H10 isomers

Polyhedral boranes and elemental boron: direct structural relations and diverse electronic requirements

Reactions of group 4 metallocene alkyne complexes with carbodiimides: experimental and theoretical studies of the structure and bonding of five-membered hetero-metallacycloallenes

Reactions of titanocene bis(trimethylsilyl)acetylene complexes with carbodiimides: an experimental and theoretical study of complexation versus C-N bond activation

Reactivity of bispropargyl sulfones under basic conditions: interplay between Garratt-Braverman and Schmittel/Myers-Saito cyclization pathway

Red-, blue-, or no-shift in hydrogen bonds: a unified explanation

Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)-ene

Relative stability of closo-closo, closo-nido, and nido-nido macropolyhedral boranes: the role of orbital compatibility

Reversal of stability on metalation of pentagonal-bipyramidal (1-MB6H7(2-) 1-M-2-CB5H7(1-) and 1-M-2,4-C2B4H7) and Icosahedral (1-MB11H12(2-) 1-M-2-CB10H12(1-) and 1-M-2,4-C2B9H12) boranes (M = Al, Ga, In, and Tl): energetics of condensation and rel

Selectivity in Garratt-Braverman cyclization: an experimental and computational study

Stabilization of Classical [B2 H5 ]- : Structure and Bonding of [(Cp*Ta)2 (B2 H5 )(μ-H)L2 ] (Cp*=η5 -C5 Me5 ; L=SCH2 S)

Stabilization of diborane(4) by transition metal fragments and a novel metal to π Dewar-Chatt-Duncanson model of back donation

Stabilization of tricoordinate pyramidal boron: theoretical studies on CBSiH5, BSi2H5, CBGeH5, and CBSnH5

Structure and bonding in cyclic isomers of B2AlH(n)(m) (n = 3-6, m = -2 to +1): a comparative study with B3H(n)(m), BAl2H(n)(m) and Al3H(n)(m)

Structure and bonding in cyclic isomers of BAl2Hnm (n=3-6, m=-2 to +1): preference for planar tetracoordination, pyramidal tricoordination, and divalency

Structure and bonding in stannadiphospholes and their dianions SnC2P2R2m (R=H, tBu m=0, -2): a comparative study with C5H5+ and C5H5- analogues

Structure, reactivity and aromaticity of acenes and their BN analogues: a density functional and electrostatic investigation

Structure-activity relationship of photocytotoxic iron(III) complexes of modified dipyridophenazine ligands

Structures and bonding in [L]M(μ-CCR)2M[L] and [L]M(μ-RC4R)M[L]: requirements for C-C coupling

Stuffing Improves the Stability of Fullerenelike Boron Clusters

Synthesis, Characterization, and Electronic Structure of New Type of Heterometallic Boride Clusters

Synthesis, Structure, Bonding and Reactivity of Metal Complexes comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2}2{µ-η2:η2-B2H4}] and [{Cp*M(CO)2}2B2H2M(CO)4], M=Mo,W.

Tandem Si-C and C-H activation for decamethylhafnocene and bis(trimethylsilyl)acetylene

The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates

The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions.

The rearrangement of dicarboranyl methyl cation: a possible synthetic strategy toward cationic closo-tricarbaboranes

The richness of structures available to CpMS4MCp complexes

Theoretical evidence of the stabilization of an unusual four-membered metallacycloallene by a transition-metal fragment

Theoretical study of the reaction of B20H16 with MeCN: closo/closo to closo/nido conversion

Vertex-fused metallaborane clusters: synthesis, characterization and electronic structure of [(eta5-C5Me5Mo)3MoB9H18].

Which one is preferred: Myers-Saito cyclization of ene-yne-allene or Garratt-Braverman cyclization of conjugated bisallenic sulfone? A theoretical and experimental study

Stabilization of Classical [B2 H5 ]- : Structure and Bonding of [(CpTa)2 (B2 H5 )(μ-H)L2 ] (Cp=η5 -C5 Me5 ; L=SCH2 S)

Synthesis, Structure, Bonding and Reactivity of Metal Complexes comprising Diborane(4) and Diborene(2): [{CpMo(CO)2}2{µ-η2:η2-B2H4}] and [{CpM(CO)2}2B2H2M(CO)4], M=Mo,W.