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- Gábor Czakó, Edit Mátyus, Andrew C Simmonett, Attila G Császár, Henry F Schaefer, Wesley D Allen
- Journal of chemical theory and computation
- 2008

Converged first-principles proton affinities (PA) of ammonia and carbon monoxide have been determined by the focal-point analysis (FPA) approach, thus fixing the high and low ends of the molecular proton affinity scale. The electronic structure computations employed the all-electron (AE) coupled-cluster (CC) method up to single, double, triple, quadruple,… (More)

- Edit Mátyus, Christian Kandt, D Peter Tieleman
- Current medicinal chemistry
- 2007

Naturally occurring and synthetic peptides may be a novel class of clinically useful antibiotics. A large body of experimental data on structure function relationships for such peptides is available, but the molecular mechanism of their action remains elusive in most cases. Computer simulations can give detailed insights into the interactions between… (More)

- Peter R Schreiner, Hans Peter Reisenauer, +4 authors Attila G Császár
- Nature
- 2008

Singlet carbenes exhibit a divalent carbon atom whose valence shell contains only six electrons, four involved in bonding to two other atoms and the remaining two forming a non-bonding electron pair. These features render singlet carbenes so reactive that they were long considered too short-lived for isolation and direct characterization. This view changed… (More)

- Attila G Császár, Csaba Fábri, Tamás Szidarovszky, Edit Mátyus, Tibor Furtenbacher, Gábor Czakó
- Physical chemistry chemical physics : PCCP
- 2012

Developments during the last two decades in nuclear motion theory made it possible to obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of polyatomic systems as "exact" as the potential energy surface (PES) is. Nuclear motion theory thus reached a level whereby this branch of quantum chemistry started to catch up with… (More)

- Edit Mátyus, Gábor Czakó, Brian T Sutcliffe, Attila G Császár
- The Journal of chemical physics
- 2007

An effective and general algorithm is suggested for variational vibrational calculations of N-atomic molecules using orthogonal, rectilinear internal coordinates. The protocol has three essential parts. First, it advocates the use of the Eckart-Watson Hamiltonians of nonlinear or linear reference configuration. Second, with the help of an exact expression… (More)

- Csaba Fábri, Edit Mátyus, +4 authors Attila G Császár
- The Journal of chemical physics
- 2011

A variational quantum mechanical protocol is presented for the computation of rovibrational energy levels of semirigid molecules using discrete variable representation of the Eckart-Watson Hamiltonian, a complete, "exact" inclusion of the potential energy surface, and selection of a vibrational subspace. Molecular symmetry is exploited via a… (More)

- Edit Mátyus, Csaba Fábri, Tamás Szidarovszky, Gábor Czakó, Wesley D Allen, Attila G Császár
- The Journal of chemical physics
- 2010

A procedure is investigated for assigning physically transparent, approximate vibrational and rotational quantum labels to variationally computed eigenstates. Pure vibrational wave functions are analyzed by means of normal-mode decomposition (NMD) tables constructed from overlap integrals with respect to separable harmonic oscillator basis functions.… (More)

- Zsófia Szabó, Pál Gróf, +4 authors Katalin Blaskó
- Biochimica et biophysica acta
- 2002

The effect of syringotoxin (ST), a member of the cyclic lipodepsipeptides family (CLPs) produced by Pseudomonas syringae pv. syringae on the membrane permeability of human red blood cells (RBCs) and model bilayer lipid membranes (BLMs) was studied and compared to that of two recently investigated CLPs, syringomycin E (SRE) and syringopeptin 22A (SP22A)… (More)

- E Mátyus, L Monticelli, +4 authors D P Tieleman
- European biophysics journal : EBJ
- 2006

Syringomycin-E (SR-E) is a cyclic lipodepsinonapeptide produced by certain strains of the bacterium Pseudomonas syringae pv. syringae. It shows inhibitory effects against many fungal species, including human pathogens. Its primary biological target is the plasma membrane, where it forms channels comprised of at least six SR-E molecules. The high-resolution… (More)

- Benjamin Simmen, Edit Mátyus, Markus Reiher
- The Journal of chemical physics
- 2014

This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is written as a linear combination of basis functions constructed from explicitly correlated Gaussian functions and the… (More)