M. Dallos

发表

Analytic MRCI gradient for excited states: formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde

H. Lischka, R. Shepard, M. Dallos, 2002 .

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

H. Lischka, E. Ventura, M. Dallos, 2003 .

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

H. Lischka, T. Müller, L. Wirtz, 2003 .

Valence and Rydberg states of protonated formaldehyde

H. Lischka, T. Müller, M. Eckert-Maksić, 2003 .

Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and MR-AQCC gradients and the conical intersection formed by the 1{sup 1}B{sub 1}({sigma}-{pi

H. Lischka, T. Müller, R. Shepard, 2001 .

The valence-excited states T1–T4 and S1–S2 of acetylene: A high-level MR-CISD and MR-AQCC investigation of stationary points, potential energy surfaces, and surface crossings

H. Lischka, E. Ventura, M. Dallos, 2003 .

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

H. Lischka, T. Müller, P. Szalay, 2001 .

THE ETHYLENE 1 1B1U V STATE REVISITED

H. Lischka, T. Müller, M. Dallos, 1999 .

MR-CISD and MR-AQCC Calculation of Excited States of Malonaldehyde: Geometry Optimizations Using Analytical Energy Gradient Methods and a Systematic Investigation of Reference Configuration Sets

H. Lischka, T. Müller, M. Dallos, 2003 .

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

Thomas Müller, Isaiah Shavitt, Hans Lischka, 2001 .

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

D. Yarkony, H. Lischka, R. Shepard, 2004, The Journal of chemical physics.

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

Hans Lischka, Ron Shepard, Michal Dallos, 2004, The Journal of chemical physics.

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

Michael Hirsch, Hans Lischka, Wolfgang Quapp, 2002, J. Comput. Chem..

POLLEN AND ANTHER CULTURE IN MUSA SPP.

M. Dallos, 1998 .

Ab-initio calculations of charge exchange in ion-surface collisions: an embedded-cluster approach

H. Lischka, L. Wirtz, J. Burgdorfer, 2004, cond-mat/0401238.

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

H. Lischka, M. Dallos, 2004 .

The Diels-Alder reaction of ethene and 1,3-butadiene: an extended multireference ab initio investigation.

H. Lischka, E. Ventura, M. Dallos, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Andreas Klamt, Thomas Müller, Hans Lischka, 2004 .

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

H. Lischka, T. Müller, I. Černušák, 2007, The Journal of chemical physics.