Hans Lischka

Overview

Best Publications

• Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

  Francesco Aquilante;Jochen Autschbach;Rebecca K. Carlson;Liviu F. Chibotaru

  1540
  Citations

• Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

  Péter G. Szalay;Thomas Müller;Gergely Gidofalvi;Hans Lischka

  817
  Citations

• New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations

  Hans Lischka;Hans Lischka;Ron Shepard;Franklin B. Brown;Isaiah Shavitt

  603
  Citations

• The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

  Mario Barbatti;Giovanni Granucci;Maurizio Persico;Matthias Ruckenbauer

  566
  Citations

• Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

  Mario Barbatti;Matthias Ruckenbauer;Felix Plasser;Jiri Pittner

  547
  Citations

• Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations.

  Felix Plasser;Hans Lischka;Hans Lischka

  522
  Citations

• Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

  Mario Cesar Barbatti;Mario Cesar Barbatti;Adelia J. A. Aquino;Jaroslaw Szymczak;Dana Nachtigallova

  480
  Citations

• Multireference Approaches for Excited States of Molecules.

  Hans Lischka;Hans Lischka;Hans Lischka;Dana Nachtigallová;Adélia J.A. Aquino;Adélia J.A. Aquino;Adélia J.A. Aquino;Péter G. Szalay

  478
  Citations

• A progress report on the status of the COLUMBUS MRCI program system

  Ron Shepard;Isaiah Shavitt;Russell M. Pitzer;Donald C. Comeau

  456
  Citations

• 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

  Hans Lischka;Ron Shepard;Russell M. Pitzer;Isaiah Shavitt;Isaiah Shavitt

  405
  Citations

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

  Hans Lischka;Michal Dallos;Péter G. Szalay;David R. Yarkony

  350
  Citations

• The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

  Unknown

  334
  Citations

• PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states

  R. Ahlrichs;H. Lischka;V. Staemmler;W. Kutzelnigg

  295
  Citations

• The UV absorption of nucleobases: semi-classical ab initio spectra simulations

  Mario Barbatti;Adelia J. A. Aquino;Adelia J. A. Aquino;Hans Lischka;Hans Lischka

  274
  Citations

• PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

  R. Ahlrichs;F. Driessler;H. Lischka;V. Staemmler

  264
  Citations

• Wettability of kaolinite (001) surfaces — Molecular dynamic study

  Roland Šolc;Martin H. Gerzabek;Hans Lischka;Daniel Tunega;Daniel Tunega

  264
  Citations

• The multiradical character of one- and two-dimensional graphene nanoribbons.

  Felix Plasser;Hasan Pašalić;Martin H. Gerzabek;Florian Libisch

  256
  Citations

• Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

  Felix Plasser;Giovanni Granucci;Jiri Pittner;Mario Barbatti

  248
  Citations

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

  Michal Dallos;Hans Lischka;Ron Shepard;David R. Yarkony

  247
  Citations

• Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.

  Felix Plasser;Rachel Crespo-Otero;Marek Pederzoli;Jiri Pittner

  240
  Citations

• A general multireference configuration interaction gradient program

  R. Shepard;H. Lischka;P. G. Szalay;T. Kovar

  239
  Citations

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

  H. Lischka;M. Dallos;R. Shepard

  232
  Citations

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

  Hans Lischka;Michal Dallos;David R. Yarkony;Ron Shepard

  19
  Citations