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1

Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods

A. M. Tokmachev, A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 141 KB

english, 2001

2

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

Maintz, Stefan, Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard

Journal:

Journal of Computational Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 546 KB

english, 2016

3

Quantum mechanical models in catalysis

A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 728 KB

english, 1996

4

Quantum mechanical models for organometallic reactivity

A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1.52 MB

english, 1996

5

Nephelauxetic effect revisited

Andrei L. Tchougréeff, Richard Dronskowski

Journal:

International Journal of Quantum Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 181 KB

english, 2009

6

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

Maintz, Stefan, Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard

Journal:

Journal of Computational Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2013

7

Intra-atomic exchange and ferromagnetic interaction in metallocene-based donor-acceptor stacked crystals

Tchougreeff, A. L., Misurkin, I. A.

Journal:

Physical Review B

Année:

1992

Langue:

english

Fichier:

PDF, 395 KB

english, 1992

8

Deductive molecular mechanics of four-coordinated carbon allotropes

Popov, Ilya V., Slavin, Viktor V, Tchougréeff, Andrei, Dronskowski, Richard

Journal:

Physical Chemistry Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 2.54 MB

english, 2019

9

The gapless energy spectrum and spin-Peierls instability of 1D Heisenberg spin systems in polymeric complexes of transition metals and hypothetical carbon allotropes

Cheranovskii, V O, Slavin, V V, Tchougréeff, A L, Dronskowski, R

Journal:

Journal of Physics Condensed Matter

Année:

2019

Langue:

english

Fichier:

PDF, 935 KB

english, 2019

10

Deductive molecular mechanics of carbon allotropes (Review article)

Popov, I. V., Tchougreeff, A. L., Dronskowski, R.

Journal:

Low Temperature Physics

Année:

2020

Fichier:

PDF, 2.02 MB

2020

11

Crystal-field splittings and optical spectra of transition-metal mixed-ligand complexes by effective Hamiltonian method

A. V. Soudackov, A. L. Tchougreeff, I. A. Misurkin

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 818 KB

english, 1996

12

Lattice relaxation and order in the low-spin to high-spin transitions in molecular crystals

A. L. Tchougréeff, M. B. Darkhovskii

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 788 KB

english, 1996

13

Ground-state multiplicities and d—d excitations of transition-metal complexes by effective Hamiltonian method

A. V. Soudackov, A. L. Tchougréeff, I. A. Misurkin

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 979 KB

english, 1996

14

ChemInform Abstract: Synthesis, Characterization, and Quantum-Chemical Studies of Ni(CN)2MX (M: Rb, Cs; X: Cl, Br).

Xiaohui Liu, Manfred Speldrich, Paul Koegerler, Richard Dronskowski, Andrei L. Tchougreeff

Journal:

Année:

2010

Fichier:

PDF, 24 KB

2010

15

Hydrogen-Bond Networks in Water Clusters (H2O)20: An Exhaustive Quantum-Chemical Analysis

Andrei M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 299 KB

english, 2010

16

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics

M. B. Darkhovskii, I. V. Pletnev, A. L. Tchougréeff

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 147 KB

english, 2003

17

Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure

A. M. Tokmachev, A. L. Tchougréeff

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 213 KB

english, 2001

18

Transferability of parameters of strictly local geminals' wave function and possibility of sequential derivation of molecular mechanics

A. M. Tokmachev, A. L. Tchougréeff

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 179 KB

english, 2005

19

A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2

Anderi L. Tchougréeff, Richard Dronskowski

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 1.51 MB

english, 2008

20

The origin of cooperativity in high-spin—low-spin transitions in molecular crystals

Andrei L. Tchougreeff

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 374 KB

english, 1993

21

Theoretical analysis of catalytic activity of transition metal complexes in symmetry forbidden reactions

A.L. Tchougreeff, I.A. Misurkin

Journal:

Chemical Physics

Année:

1989

Langue:

english

Fichier:

PDF, 982 KB

english, 1989

22

Ferromagnetism of charge-transfer crystals

A.L. Tchougreeff, I.A. Misurkin

Journal:

Chemical Physics

Année:

1991

Langue:

english

Fichier:

PDF, 730 KB

english, 1991

23

High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method

Andrei L. Tchougréeff, Alexander V. Soudackov, Igor A. Misurkin, Hélène Bolvin, Olivier Kahn

Journal:

Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 658 KB

english, 1995

24

Local many-electron states in transition metal oxides and their surface complexes with atomic and molecular oxygen

A.M. Tokmachev, A.L. Tchougréeff

Journal:

Journal of Solid State Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 214 KB

english, 2003

25

SO(4) group and deductive molecular mechanics

A.L. Tchougréeff

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 258 KB

english, 2003

26

Deductive molecular mechanics as applied to develop QM/MM picture of dative and coordination bonds

A.L. Tchougréeff

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 221 KB

english, 2003

27

d-d spectra of transition metal oxides by effective crystal field method

A.L. Tchougréeff

Journal:

Journal of Molecular Catalysis A: Chemical

Année:

1997

Langue:

english

Fichier:

PDF, 1.03 MB

english, 1997

28

CARTESIUS: a group function based toolkit for hybrid molecular modelling

Mikhail Rudenko, AL Tchougreeff

Journal:

Journal of Cheminformatics

Année:

2010

Langue:

english

Fichier:

PDF, 145 KB

english, 2010

29

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 27 KB

english, 2002

30

Generic molecular mechanics as based on local quantum description of molecular electronic structure

A. M. Tokmachev, A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 156 KB

english, 2002

31

Effective crystal field for trivalent first transition row ions

A. V. Sinitsky, M. B. Darhovskii, A. L. Tchougréeff, I. A. Misurkin

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 108 KB

english, 2002

32

Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

M. B. Darhovskii, M. G. Razumov, I. V. Pletnev, A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 486 KB

english, 2002

33

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 39 KB

english, 2004

34

Ionization potentials within semiempirical antisymmetrized product of strictly localized geminals approach

A. M. Tokmachev, A. L. Tchougréeff, I. A. Misurkin

Journal:

International Journal of Quantum Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 148 KB

english, 2001

35

Deductive molecular mechanics of sp3 carbon atom

A. L. Tchougréeff, A. M. Tokmachev

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 133 KB

english, 2004

36

Effective Hamiltonian approach to catalytic activity of transition metal complexes

A. M. Tokmachev, A. L. Tchougréeff, I. A. Misurkin

Journal:

International Journal of Quantum Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 181 KB

english, 2001

37

Introduction

Andrei L. Tchougreeff

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 40 KB

english, 2004

38

Deductive molecular mechanics of sp3 nitrogen atom and its application to analysis of a QM/MM interface

A. L. Tchougréeff, A. M. Tokmachev

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 124 KB

english, 2004

39

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 37 KB

english, 2005

40

Group functions approach based on the combination of strictly local geminals and molecular orbitals

A. M. Tokmachev, A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 171 KB

english, 2006

41

MNDO parameterized hybrid SLG/SCF method as used for molecular modeling of Zn(II) complexes

M. B. Darkhovskii, A. M. Tokmachev, A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 206 KB

english, 2006

42

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 46 KB

english, 2006

43

Deriving a mechanistic model for potential energy surface of coordination compounds of nontransition elements

A. L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 191 KB

english, 2007

44

Towards a possible ab initio molecular mechanics. Transferability of density matrix elements

A. L. Tchougréeff, A. M. Tokmachev, I. Mayer

Journal:

International Journal of Quantum Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 204 KB

english, 2007

45

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 40 KB

english, 2007

46

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 37 KB

english, 2008

47

Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states

A. L. Tchougréeff, J. G. Ángyán

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 224 KB

english, 2010

48

Crystal and electronic structure of the room temperature organometallic ferrimagnet V(TCNE)2. Analysis of numerical DoS and magnetic properties as related to orbital and spin-Hamiltonian models

Andrei L. Tchougréeff, Richard Dronskowski

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 710 KB

english, 2011

49

Introduction

Andrei L. Tchougréeff

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 29 KB

english, 2011

50

Experimental and Quantum-Chemical Investigations of the UV/Vis Absorption Spectrum of Manganese Carbodiimide, MnNCN

Xiaohui Liu, Richard Dronskowski, Robert Glaum, Andreii L. Tchougréeff

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Année:

2010

Langue:

english

Fichier:

PDF, 369 KB

english, 2010