Michal Dallos: search on Z-Library

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1

A systematic theoretical investigation of the valence excited states of the diatomic molecules B2, C2, N2 and O2

Thomas Müller, Michal Dallos, Hans Lischka, Zsófia Dubrovay, Péter G. Szalay

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2001

Language:

english

File:

PDF, 236 KB

english, 2001

2

Revisiting the stationary points on the potential energy surface of tetramethylene at the MR-AQCC level using analytic gradients

Ventura, Elizete, Dallos, Michal, Lischka, Hans

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 595 KB

english, 2003

3

The Diels–Alder Reaction of Ethene and 1,3-Butadiene: An Extended Multireference ab initio Investigation

Hans Lischka, Elizete Ventura, Michal Dallos

Journal:

Year:

2004

Language:

english

File:

PDF, 243 KB

english, 2004

4

Valence and Rydberg states of protonated formaldehyde

Ivana Antol, Mirjana Eckert-Maksić, Thomas Müller, Michal Dallos, Hans Lischka

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 262 KB

english, 2003

5

The valence-excited states T[sub 1]–T[sub 4] and S[sub 1]–S[sub 2] of acetylene: A high-level MR-CISD and MR-AQCC investigation of stationary points, potential energy surfaces, and surface crossings

Ventura, Elizete, Dallos, Michal, Lischka, Hans

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 781 KB

english, 2003

6

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene

Dallos, Michal, Lischka, Hans, Shepard, Ron, Yarkony, David R., Szalay, Péter G.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 658 KB

english, 2004

7

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene

Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 120 KB

english, 2002

8

The ethylene 1 [sup 1]B[sub 1u] V state revisited

Müller, Thomas, Dallos, Michal, Lischka, Hans

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 388 KB

english, 1999

9

Cope Rearrangement of 1,5-Hexadiene: Full Geometry Optimizations Using Analytic MR-CISD and MR-AQCC Gradient Methods

Ventura, Elizete, Andrade do Monte, Silmar, Dallos, Michal, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003

10

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Lischka, Hans, Dallos, Michal, Szalay, Péter G., Yarkony, David R., Shepard, Ron

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 414 KB

english, 2004

11

Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface

Wirtz, Ludger, Burgdörfer, Joachim, Dallos, Michal, Müller, Thomas, Lischka, Hans

Journal:

Physical Review A

Year:

2003

Language:

english

File:

PDF, 1.02 MB

english, 2003

12

A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 11Bu(V) state revisited

Michal Dallos, Hans Lischka

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 401 KB

english, 2004

13

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

Lischka, Hans, Shepard, Ron, Pitzer, Russell M., Shavitt, Isaiah, Dallos, Michal, Müller, Thomas, Szalay, Pe´ter G., Seth, Michael, Kedziora, Gary S., Yabushita, Satoshi, Zhang, Zhiyong

Journal:

Physical Chemistry Chemical Physics

Year:

2001

Language:

english

File:

PDF, 203 KB

english, 2001

14

Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and the conical intersection formed by the 1 [sup 1]B[sub 1](σ-π[sup ∗]) and 2 [sup 1]A[sub 1](π-π[sup ∗]) states

Dallos, Michal, Müller, Thomas, Lischka, Hans, Shepard, Ron

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 899 KB

english, 2001

15

Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)

Silmar Andrade do Monte, Thomas Müller, Michal Dallos, Hans Lischka, Michael Diedenhofen, Andreas Klamt

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 290 KB

english, 2004

16

On the ground and some low-lying excited states of ScB: A multiconfigurational study

Černušák, Ivan, Dallos, Michal, Lischka, Hans, Müller, Thomas, Uhlár, Milan

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 500 KB

english, 2007

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