Péter R. Surján - Highlights in Theoretical Chemistry
Latest Publications

TOTAL DOCUMENTS

(FIVE YEARS 0)

H-INDEX

(FIVE YEARS 0)

Published By Springer Berlin Heidelberg

9783662498248, 9783662498255

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_1 ◽

2015 ◽

pp. 1-1

Author(s):

Ágnes Szabados ◽

Mihály Kállay ◽

Péter G. Szalay

Keyword(s):

Theoretical Chemistry ◽

Special Collection

Download Full-text

Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_28 ◽

2015 ◽

pp. 235-248

Author(s):

Laurence Hamdan ◽

Khaled Abdel-Maksoud ◽

Riya Radia ◽

Janine Boodram ◽

Kwan Y. Man ◽

...

Keyword(s):

Computational Study ◽

Markovnikov Rule

Download Full-text

Efficient calculation of the density response function from generalized polarizabilities

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_3 ◽

2015 ◽

pp. 9-14

Author(s):

Tomasz Janowski ◽

Krzysztof Wolinski ◽

Peter Pulay

Keyword(s):

Response Function ◽

Efficient Calculation ◽

Density Response Function ◽

Density Response

Download Full-text

Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_23 ◽

2015 ◽

pp. 189-197

Author(s):

V. N. Glushkov ◽

X. Assfeld

Keyword(s):

Perturbation Theory ◽

Excited States ◽

High Spin ◽

Open Shell ◽

Hartree Fock

Download Full-text

PNOF5 calculations based on the “thermodynamic fragment energy method”: $$\mathrm{C}_{n}\mathrm{H}_{2n+2}(n=1,10)$$ and $$\mathrm{(FH)}_{n}(n=1, 8)$$ as test cases

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_22 ◽

2015 ◽

pp. 181-187

Author(s):

Xabier Lopez ◽

Mario Piris

Keyword(s):

Energy Method ◽

Test Cases

Download Full-text

The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@ $$C^{-1,3}_{60}$$

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_17 ◽

2015 ◽

pp. 145-148

Author(s):

L. Udvardi

Keyword(s):

Exchange Coupling ◽

Fullerene Cage ◽

Valence Electrons

Download Full-text

Local random phase approximation with projected oscillator orbitals

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_13 ◽

2015 ◽

pp. 99-114

Author(s):

Bastien Mussard ◽

János G. Ángyán

Keyword(s):

Random Phase Approximation ◽

Random Phase ◽

Phase Approximation

Download Full-text

Helical molecular redox actuators with pancake bonds?

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_8 ◽

2015 ◽

pp. 47-56

Author(s):

Pierre Beaujean ◽

Miklos Kertesz

Download Full-text

A second-order multi-reference quasiparticle-based perturbation theory

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_29 ◽

2015 ◽

pp. 249-256

Author(s):

Zoltán Rolik ◽

Mihály Kállay

Keyword(s):

Perturbation Theory ◽

Second Order

Download Full-text

On the non-integer number of particles in molecular system domains: treatment and description

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_12 ◽

2015 ◽

pp. 89-97

Author(s):

Roberto C. Bochicchio

Keyword(s):

Molecular System ◽

Integer Number ◽

Number Of Particles

Download Full-text

Péter R. Surján - Highlights in Theoretical ChemistryLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján

Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions

Efficient calculation of the density response function from generalized polarizabilities

Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states

PNOF5 calculations based on the “thermodynamic fragment energy method”: $$\mathrm{C}_{n}\mathrm{H}_{2n+2}(n=1,10)$$ and $$\mathrm{(FH)}_{n}(n=1, 8)$$ as test cases

The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@ $$C^{-1,3}_{60}$$

Local random phase approximation with projected oscillator orbitals

Helical molecular redox actuators with pancake bonds?

A second-order multi-reference quasiparticle-based perturbation theory

On the non-integer number of particles in molecular system domains: treatment and description

Péter R. Surján - Highlights in Theoretical Chemistry
Latest Publications