| Year |
Citation |
Score |
| 2022 |
Staemmler V. Wavefunction-based quantum-chemicalcalculations for core electron binding energies of small open shell molecules. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 34. PMID 35700722 DOI: 10.1088/1361-648X/ac78b9 |
0.369 |
|
| 2019 |
Warczinski L, Franke R, Staemmler V. ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules. Journal of Computational Chemistry. 40: 2491-2501. PMID 31343760 DOI: 10.1002/Jcc.26025 |
0.4 |
|
| 2019 |
Uhl F, Staemmler V. An ab initio study of the O1s and Mg1s, Mg2s, Mg2p core electron binding energies in bulk MgO Journal of Electron Spectroscopy and Related Phenomena. 233: 90-96. DOI: 10.1016/J.Elspec.2019.03.009 |
0.404 |
|
| 2019 |
Böckers M, Franke R, Staemmler V. A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals Theoretical Chemistry Accounts. 138: 42. DOI: 10.1007/S00214-019-2422-5 |
0.334 |
|
| 2017 |
Wu Z, Płucienik A, Feiten FE, Naschitzki M, Wachsmann W, Gewinner S, Schöllkopf W, Staemmler V, Kuhlenbeck H, Freund HJ. Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique. Physical Review Letters. 119: 136101. PMID 29341710 DOI: 10.1103/Physrevlett.119.136101 |
0.347 |
|
| 2015 |
Ali ME, Staemmler V, Marx D. Magnetostructural dynamics of Rieske versus ferredoxin iron-sulfur cofactors Physical Chemistry Chemical Physics. 17: 6289-6296. PMID 25648433 DOI: 10.1039/C4Cp05465B |
0.334 |
|
| 2015 |
Qiu H, Staemmler V, Kuhlenbeck H, Bauer E, Freund HJ. Weak thermal reduction of biphase Fe2O3(0001) films grown on Pt(111): Sub-surface Fe2+ formation Surface Science. 641: 30-36. DOI: 10.1016/J.Susc.2015.04.025 |
0.361 |
|
| 2014 |
Nelin CJ, Uhl F, Staemmler V, Bagus PS, Fujimori Y, Sterrer M, Kuhlenbeck H, Freund HJ. Surface core-level binding energy shifts for MgO(100). Physical Chemistry Chemical Physics : Pccp. 16: 21953-6. PMID 25212984 DOI: 10.1039/C4Cp03369H |
0.368 |
|
| 2013 |
Fink K, Staemmler V. A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants Molecular Physics. 111: 2594-2605. DOI: 10.1080/00268976.2013.804961 |
0.646 |
|
| 2012 |
Uhl F, Staemmler V. Ab initio calculation of correlation effects for the O 1s core electron binding energy in MgO. Journal of Physics: Condensed Matter. 24: 305501. PMID 22763463 DOI: 10.1088/0953-8984/24/30/305501 |
0.422 |
|
| 2012 |
Ali ME, Nair NN, Staemmler V, Marx D. Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor. The Journal of Chemical Physics. 136: 224101. PMID 22713030 DOI: 10.1063/1.4722552 |
0.344 |
|
| 2011 |
Gao YK, Traeger F, Kotsis K, Staemmler V. A theoretical study of the XP and NEXAFS spectra of alanine: gas phase molecule, crystal, and adsorbate at the ZnO(101̄0) surface Physical Chemistry Chemical Physics. 13: 10709-10718. PMID 21544306 DOI: 10.1039/C0Cp02295K |
0.428 |
|
| 2011 |
Staemmler V. Method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. 2. CO/MgO(001). Journal of Physical Chemistry A. 115: 7153-7160. PMID 21513315 DOI: 10.1021/Jp200047D |
0.463 |
|
| 2010 |
Nair NN, Ribas-Arino J, Staemmler V, Marx D. Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin. Journal of Chemical Theory and Computation. 6: 569-75. PMID 26617310 DOI: 10.1021/Ct900547W |
0.34 |
|
| 2010 |
Fiethen SA, Staemmler V, Nair NN, Ribas-Arino J, Schreiner E, Marx D. Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations. The Journal of Physical Chemistry. B. 114: 11612-9. PMID 20718446 DOI: 10.1021/Jp1014912 |
0.361 |
|
| 2009 |
Schmitt I, Fink K, Staemmler V. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO. Physical Chemistry Chemical Physics : Pccp. 11: 11196-206. PMID 20024388 DOI: 10.1039/B907843F |
0.639 |
|
| 2009 |
Mach P, Urban J, Staemmler V. Dissociative electron attachment to methyl chloride: A quasi-diatomic potential curve for the fragmentation of the metastable CH3Cl- anion Chemical Physics. 356: 164-170. DOI: 10.1016/J.Chemphys.2008.10.045 |
0.427 |
|
| 2009 |
Xu W, Ma J, Peng D, Zou W, Liu W, Staemmler V. Excited states of ReO-4 : A comprehensive time-dependent relativistic density functional theory study Chemical Physics. 356: 219-228. DOI: 10.1016/J.Chemphys.2008.10.011 |
0.381 |
|
| 2008 |
Nair NN, Schreiner E, Pollet R, Staemmler V, Marx D. Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes. Journal of Chemical Theory and Computation. 4: 1174-88. PMID 26631694 DOI: 10.1021/Ct800089X |
0.336 |
|
| 2008 |
Khyzhun OY, Strunskus T, Wöll C, Gies H, Staemmler V. Comparison of the OKα x-ray emission bands in micro- and mesoporous silica materials and in α-quartz Journal of Chemical Physics. 129: 84711-84711. PMID 19044845 DOI: 10.1063/1.2972145 |
0.325 |
|
| 2008 |
Hallmann L, Bashir A, Strunskus T, Adelung R, Staemmler V, Wöll Ch, Tuczek F. Self-assembled monolayers of benzylmercaptan and p-cyanobenzylmercaptan on Au(111) surfaces: structural and spectroscopic characterization. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 5726-33. PMID 18459749 DOI: 10.1021/La702836R |
0.341 |
|
| 2008 |
Kotsis K, Stodt D, Staemmler V, Kováčik R, Meyer B, Traeger F, Langenberg D, Strunskus T, Kunat M, Wöll C. CO2 adlayers on the mixed terminated ZnO(10-10) surface studied by he atom scattering, photoelectron spectroscopy and ab initio electronic structure calculations Zeitschrift Fur Physikalische Chemie. 222: 891-915. DOI: 10.1524/Zpch.2008.6014 |
0.376 |
|
| 2008 |
Staemmler V, Reinhardt P, Allouti F, Alikhani ME. A theoretical study of the electronic structure of the Co2O2 molecule Chemical Physics. 349: 83-90. DOI: 10.1016/J.Chemphys.2008.02.040 |
0.444 |
|
| 2007 |
Schreiner E, Nair NN, Pollet R, Staemmler V, Marx D. Dynamical magnetostructural properties of Anabaena ferredoxin. Proceedings of the National Academy of Sciences of the United States of America. 104: 20725-30. PMID 18093955 DOI: 10.1073/Pnas.0706740104 |
0.348 |
|
| 2007 |
Caputo R, Prascher BP, Staemmler V, Bagus PS, Wöll C. Adsorption of benzene on coinage metals: a theoretical analysis using wavefunction-based methods. The Journal of Physical Chemistry. A. 111: 12778-84. PMID 17999480 DOI: 10.1021/Jp076339Q |
0.403 |
|
| 2006 |
Kotsis K, Staemmler V. Ab initio calculations of the O1s XPS spectra of ZnO and Zn oxo compounds Physical Chemistry Chemical Physics. 8: 1490-1498. PMID 16633632 DOI: 10.1039/B515699H |
0.451 |
|
| 2006 |
Rössler N, Kotsis K, Staemmler V. Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO Physical Chemistry Chemical Physics. 8: 697-706. PMID 16482309 DOI: 10.1039/B512379H |
0.403 |
|
| 2004 |
Pacchioni G, Valentin CD, Dominguez-Ariza D, Illas F, Bredow T, Klüner T, Staemmler V. Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory Journal of Physics: Condensed Matter. 16. DOI: 10.1088/0953-8984/16/26/024 |
0.455 |
|
| 2004 |
Strunskus T, Fuchs O, Weinhardt L, Heske C, Guraya M, Muhler M, Staemmler V, Wöll C. The valence electronic structure of zinc oxide powders as determined by X-ray emission spectroscopy: Variation of electronic structure with particle size Journal of Electron Spectroscopy and Related Phenomena. 134: 183-189. DOI: 10.1016/J.Elspec.2003.10.003 |
0.35 |
|
| 2004 |
Borowski S, Klüner T, Freund H, Klinkmann I, Al-Shamery K, Pykavy M, Staemmler V. Lateral velocity distributions in laser-induced desorption of CO from Cr2O3(0001): experiment and theory Applied Physics A. 78: 223-230. DOI: 10.1007/S00339-003-2306-2 |
0.365 |
|
| 2003 |
Staemmler V, Fink K, Meyer B, Marx D, Kunat M, Girol SG, Burghaus U, Wöll C. Stabilization of polar ZnO surfaces: Validating microscopic models by using CO as a probe molecule Physical Review Letters. 90. DOI: 10.1103/Physrevlett.90.106102 |
0.629 |
|
| 2003 |
Wennmohs F, Staemmler V, Schindler M. Theoretical investigation of weak hydrogen bonds to sulfur Journal of Chemical Physics. 119: 3208-3218. DOI: 10.1063/1.1588291 |
0.385 |
|
| 2003 |
Taut M, Pernal K, Cioslowski J, Staemmler V. Three electrons in a harmonic oscillator potential: Pairs versus single particles Journal of Chemical Physics. 118: 4861-4871. DOI: 10.1063/1.1542874 |
0.344 |
|
| 2003 |
Rößler N, Staemmler V. Ab initio calculations for the 2s and 2p core level binding energies of atomic Zn, Zn metal, and Zn containing molecules Physical Chemistry Chemical Physics. 5: 3580-3586. DOI: 10.1039/B302801A |
0.432 |
|
| 2003 |
Lederer S, Mertens A, Winter H, Aumayr F, Winter HP, Staemmler V. Electronic processes near kinematic threshold for grazing scattering of fast hydrogen atoms from a LiF(0 0 1) surface Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 203: 23-28. DOI: 10.1016/S0168-583X(02)02168-7 |
0.357 |
|
| 2002 |
Bagus PS, Staemmler V, Wöll C. Exchangelike effects for closed-shell adsorbates: interface dipole and work function. Physical Review Letters. 89: 096104. PMID 12190419 DOI: 10.1103/Physrevlett.89.096104 |
0.355 |
|
| 2002 |
Winter H, Mertens A, Pfandzelter R, Staemmler V. Energy transfer of keV Ne atoms to the lattice of a LiF(001) surface under channeling Physical Review A. 66: 22902. DOI: 10.1103/Physreva.66.022902 |
0.379 |
|
| 2002 |
Behmenburg W, Kaiser A, Bettermann H, Grycuk T, Staemmler V. The near UV emission spectra of the Li*He excimers: experimental and theoretical studies Journal of Physics B. 35: 747-760. DOI: 10.1088/0953-4075/35/4/301 |
0.383 |
|
| 2002 |
Reiß S, Krumm H, Niklewski A, Staemmler V, Wöll C. The adsorption of acenes on rutile TiO2(110): A multi-technique investigation Journal of Chemical Physics. 116: 7704-7713. DOI: 10.1063/1.1460855 |
0.326 |
|
| 2002 |
Thiel S, Pykavy M, Klüner T, Freund HJ, Kosloff R, Staemmler V. Rotational alignment in the photodesorption of CO from Cr2O3(0001): A systematic three-dimensional ab initio study Journal of Chemical Physics. 116: 762-773. DOI: 10.1063/1.1425383 |
0.396 |
|
| 2002 |
Staemmler V, Fink K. An ab initio cluster study of the magnetic properties of the CoO(001) surface Chemical Physics. 278: 79-87. DOI: 10.1016/S0301-0104(02)00389-0 |
0.674 |
|
| 2001 |
Thiel S, Pykavy M, Klüner T, Freund HJ, Kosloff R, Staemmler V. Three-dimensional ab initio quantum dynamics of the photodesorption of CO from Cr(2)O(3)(0001): stereodynamic effects. Physical Review Letters. 87: 077601. PMID 11497915 DOI: 10.1103/Physrevlett.87.077601 |
0.432 |
|
| 2001 |
Grycuk T, Behmenburg W, Staemmler V. Quantum calculation of the excitation spectra of Li*He probing interaction potentials and dipole moments Journal of Physics B. 34: 245-256. DOI: 10.1088/0953-4075/34/3/303 |
0.41 |
|
| 2001 |
Pykavy M, Staemmler V, Seiferth O, Freund H-. Adsorption of CO on Cr2O3(0001) Surface Science. 479: 11-25. DOI: 10.1016/S0039-6028(01)00975-X |
0.373 |
|
| 2000 |
Hövel S, Kolczewski C, Wühn M, Albers J, Weiss K, Staemmler V, Wöll C. Pyridine adsorption on the polar ZnO(0001) surface: Zn termination versus O termination Journal of Chemical Physics. 112: 3909-3916. DOI: 10.1063/1.480942 |
0.402 |
|
| 2000 |
Urban J, Mach P, Mášik J, Hubač I, Staemmler V. Ground and excited states of the Ne+3 molecule Chemical Physics. 255: 15-22. DOI: 10.1016/S0301-0104(00)00041-0 |
0.457 |
|
| 2000 |
Kolczewski C, Fink K, Staemmler V. Ab initio calculation of the magnetic exchange coupling in linear oxo‐bridged heterobinuclear complexes of titanium (III), vanadium (III), and chromium (III) International Journal of Quantum Chemistry. 76: 137-147. DOI: 10.1002/(Sici)1097-461X(2000)76:2<137::Aid-Qua4>3.0.Co;2-Y |
0.646 |
|
| 1999 |
Marynowski M, Franzen W, El-Batanouny M, Staemmler V. Observation Of An Extraordinary Antiferromagnetic Transition On The Nio(100) Surface By Metastable Helium Atom Diffraction Physical Review B. 60: 6053-6067. DOI: 10.1103/Physrevb.60.6053 |
0.312 |
|
| 1999 |
Mejias JA, Staemmler V, Freund H-. Electronic states of the Cr2O3(0001) surface from ab initio embedded cluster calculations Journal of Physics: Condensed Matter. 11: 7881-7891. DOI: 10.1088/0953-8984/11/40/319 |
0.419 |
|
| 1999 |
Klüner T, Thiel S, Staemmler V. Ab initio calculation of proton scattering from He(1s2s, 1S): a first-principles wavepacket study beyond the Born-Oppenheimer approximation Journal of Physics B. 32: 4931-4946. DOI: 10.1088/0953-4075/32/20/310 |
0.391 |
|
| 1999 |
Rittner F, Boddenberg B, Fink RF, Staemmler V. Adsorption of Nitrogen on Rutile(110). 2. Construction of a Full Five-Dimensional Potential Energy Surface† Langmuir. 15: 1449-1455. DOI: 10.1021/La981142Y |
0.377 |
|
| 1999 |
Fink K, Wang C, Staemmler V. Superexchange and Spin−Orbit Coupling in Chlorine-Bridged Binuclear Cobalt(II) Complexes Inorganic Chemistry. 38: 3847-3856. DOI: 10.1021/Ic990280N |
0.628 |
|
| 1998 |
Kluener T, Thiel S, Freund H, Staemmler V. Laser-induced desorption of NO from NiO(100): ab-initio and wave-packet calculations High-Power Lasers and Applications. 3272: 177-186. DOI: 10.1117/12.307120 |
0.458 |
|
| 1998 |
Klüner T, Freund HJ, Staemmler V, Kosloff R. Theoretical investigation of laser induced desorption of small molecules from oxide surfaces: A first principles study Physical Review Letters. 80: 5208-5211. DOI: 10.1103/Physrevlett.80.5208 |
0.427 |
|
| 1998 |
El-Batanouny M, Murthy G, Willis CR, Kais S, Staemmler V. Feasibility of measuring surface electron spin dynamics by inelastic scattering of metastable helium atoms Physical Review B - Condensed Matter and Materials Physics. 58: 7391-7402. DOI: 10.1103/Physrevb.58.7391 |
0.392 |
|
| 1998 |
Rittner F, Fink R, Boddenberg B, Staemmler V. Adsorption Of Nitrogen On Rutile (110) : Ab Initio Cluster Calculations Physical Review B. 57: 4160-4171. DOI: 10.1103/Physrevb.57.4160 |
0.346 |
|
| 1998 |
Klüner T, Thiel S, Freund H-, Staemmler V. The vibrational excitation of NO desorbing from NiO(100) after UV laser irradiation: is NO− a possible intermediate species? Chemical Physics Letters. 294: 413-418. DOI: 10.1016/S0009-2614(98)00884-7 |
0.393 |
|
| 1997 |
Kolczewski C, Fink K, Staemmler V, Neitsch L. Ab initio calculation of potential energy surfaces for the three lowest triplet states (1 3A′′,1 3A,2 3A′′) of PH(X,A)–He Journal of Chemical Physics. 106: 7637-7641. DOI: 10.1063/1.473797 |
0.631 |
|
| 1997 |
Klüner T, Freund HJ, Freitag J, Staemmler V. Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states Journal of Molecular Catalysis a: Chemical. 119: 155-163. DOI: 10.1016/S1381-1169(96)00479-7 |
0.464 |
|
| 1997 |
Rohr R, Bäumer M, Freund H-, Mejias JA, Staemmler V, Müller S, Hammer L, Heinz K. Erratum to: “Strong relaxations a the Cr2O3(0001) surface as determined via low-energy electron diffraction and molecular dynamics simulations” [Surf. Sci. 372 (1997) L291] Surface Science. 389: 391. DOI: 10.1016/S0039-6028(97)00518-9 |
0.355 |
|
| 1997 |
Rohr F, Bäumer M, Freund H-, Mejias JA, Staemmler V, Müller S, Hammer L, Heinz K. Strong relaxations at the Cr2O3(0001) surface as determined via low-energy electron diffraction and molecular dynamics simulations Surface Science. 372. DOI: 10.1016/S0039-6028(96)01255-1 |
0.407 |
|
| 1997 |
Staemmler V. Accurate ab initio determination of the van der Waals interaction in the X 2 Σ + ground state of LiHe European Physical Journal D. 39: 121-125. DOI: 10.1007/S004600050118 |
0.452 |
|
| 1997 |
Fink K, Wang C, Staemmler V. Ab initio calculations of the magnetic exchange coupling in sulfur‐bridged binuclear Ni(II) complexes International Journal of Quantum Chemistry. 65: 633-641. DOI: 10.1002/(Sici)1097-461X(1997)65:5<633::Aid-Qua29>3.0.Co;2-1 |
0.619 |
|
| 1996 |
Remscheid A, Huber BA, Pykavyj M, Staemmler V, Wiesemann K. Electron capture and dissociation of the Nq+2 molecule in slow Ar8+/N2 collisions Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 515-529. DOI: 10.1088/0953-4075/29/3/017 |
0.363 |
|
| 1996 |
Behmenburg W, Makonnen A, Kaiser A, Rebentrost F, Staemmler V, Jungen M, Peach G, Devdariani A, Tserkovnyi S, Zagrebin A, Czuchaj E. Optical transitions in excited alkali + rare-gas collision molecules and related interatomic potentials: Li* + He Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 3891-3910. DOI: 10.1088/0953-4075/29/17/013 |
0.426 |
|
| 1996 |
Klüner T, Freund H‐, Freitag J, Staemmler V. Laser‐induced desorption of NO from NiO(100): Ab initio calculations of potential surfaces for intermediate excited states Journal of Chemical Physics. 104: 10030-10040. DOI: 10.1063/1.471747 |
0.432 |
|
| 1996 |
Klinkmann J, Cappus D, Homann K, Risse T, Sandell A, Porwol T, Freund H-, Fink K, Fink R, Staemmler V. Autoionization spectroscopy of CO on metal oxide surfaces Journal of Electron Spectroscopy and Related Phenomena. 77: 155-171. DOI: 10.1016/0368-2048(95)02539-1 |
0.628 |
|
| 1995 |
Shi S, Staemmler V. Ab initio study of local d-d excitations in bulk CoO, at the CoO(100) surface, and in octahedral Co2+ complexes. Physical Review B. 52: 12345-12354. PMID 9980375 DOI: 10.1103/Physrevb.52.12345 |
0.301 |
|
| 1995 |
Bender M, Ehrlich D, Yakovkin IN, Rohr F, Baumer M, Kuhlenbeck H, Freund HJ, Staemmler V. Structural rearrangement and surface magnetism on oxide surfaces: a temperature-dependent low-energy electron diffraction-electron energy loss spectroscopy study of Cr2O3(111)/Cr(110) Journal of Physics: Condensed Matter. 7: 5289-5301. DOI: 10.1088/0953-8984/7/27/014 |
0.381 |
|
| 1995 |
Fink K, Staemmler V. Ab initio calculations of van der Waals interactions in one‐ and two‐dimensional infinite periodic systems Journal of Chemical Physics. 103: 2603-2614. DOI: 10.1063/1.470521 |
0.651 |
|
| 1995 |
Wang C, Fink K, Staemmler V. A quantum chemical ab initio study of the superexchange coupling in binuclear oxygen-bridged Ni(II) complexes Chemical Physics. 192: 25-35. DOI: 10.1016/0301-0104(94)00357-G |
0.608 |
|
| 1995 |
Haβel M, Kuhlenbeck H, Freund H-, Shi S, Freitag A, Staemmler V, Lütkehoff S, Neumann M. Electronic surface states of CoO(100): an electron energy loss study Chemical Physics Letters. 240: 205-209. DOI: 10.1016/0009-2614(95)00501-T |
0.418 |
|
| 1995 |
Roth WR, Staemmler V, Neumann M, Schmuck C. Radikal-Stabilisierungsenergie – das MMEVBH-Kraftfeld Liebigs Annalen. 1995: 1061-1118. DOI: 10.1002/Jlac.1995199506150 |
0.352 |
|
| 1994 |
Fink K, Fink R, Staemmler V. Ab Initio Calculation Of The Magnetic Exchange Coupling In Linear Oxo-Bridged Binuclear Complexes Of Titanium(Iii), Vanadium(Iii), And Chromium(Iii) Inorganic Chemistry. 33: 6219-6229. DOI: 10.1021/Ic00104A036 |
0.617 |
|
| 1994 |
Freitag J, Staemmler V. Ab initio calculations for the adsorption of small molecules on metal oxide surfaces. Part 3. Adsorption of H and CH3 radicals on NiO(100) Journal of Electron Spectroscopy and Related Phenomena. 69: 99-109. DOI: 10.1016/S0368-2048(14)80013-3 |
0.388 |
|
| 1993 |
Schindler H, Vogelsang R, Staemmler V, Siddiqi MA, Svejda P. Ab initio intermolecular potentials of methane, nitrogen and methane + nitrogen and their use in monte carlo simulations of fluids and fluid mixtures Molecular Physics. 80: 1413-1429. DOI: 10.1080/00268979300103111 |
0.39 |
|
| 1993 |
Urban J, Staemmler V. Theoretical study of the lowest potential energy surfaces for the reaction O(3P) + HBr(X 1∑+) → OH(X 2Π) + Br(2P) Chemical Physics. 178: 279-286. DOI: 10.1016/0301-0104(93)85067-I |
0.41 |
|
| 1993 |
Freitag A, Staemmler V, Cappus D, Ventrice CA, Al Shamery K, Kuhlenbeck H, Freund HJ. Electronic surface state of NiO (100) Chemical Physics Letters. 210: 10-14. DOI: 10.1016/0009-2614(93)89091-U |
0.454 |
|
| 1993 |
Hegemann K, Staemmler V, Fink R. Quantum chemical ab initio calculations for excited states of F IV European Physical Journal D. 27: 211-217. DOI: 10.1007/Bf01436533 |
0.437 |
|
| 1993 |
Fink R, Staemmler V. A multi-configuration reference CEPA method based on pair natural orbitals Theoretical Chemistry Accounts. 87: 129-145. DOI: 10.1007/Bf01113534 |
0.423 |
|
| 1992 |
Pöhlchen M, Staemmler V. Ab initio calculations for the adsorption of small molecules on metal oxide surfaces. I. Cluster calculations for carbon monoxide CO on nickel oxide NiO(100) Journal of Chemical Physics. 97: 2583-2592. DOI: 10.1063/1.463098 |
0.429 |
|
| 1992 |
Engel V, Staemmler V, Vander Wal RL, Crim FF, Sension RJ, Hudson B, Andresen P, Hennig S, Weide K, Schinke R. Photodissociation of water in the first absorption band: A prototype for dissociation on a repulsive potential energy surface Journal of Physical Chemistry. 96: 3201-3213. DOI: 10.1021/J100187A007 |
0.417 |
|
| 1992 |
Staemmler V. Ab initio calculation of the vertical excitation energies of small helium cluster ions European Physical Journal D. 22: 741-745. DOI: 10.1007/Bf01437257 |
0.406 |
|
| 1991 |
Kuhlenbeck H, Odörfer G, Jaeger R, Illing G, Menges M, Mull T, Freund HJ, Pöhlchen M, Staemmler V, Witzel S, Scharfschwerdt C, Wennemann K, Liedtke T, Neumann M. Molecular adsorption on oxide surfaces: Electronic structure and orientation of NO on NiO(100)/Ni(100) and on NiO(100) as determined from electron spectroscopies and ab initio cluster calculations Physical Review B. 43: 1969-1986. DOI: 10.1103/Physrevb.43.1969 |
0.394 |
|
| 1991 |
Koslowski HR, Lebius H, Staemmler V, Fink R, Wiesemann K, Huber BA. Collisions of doubly charged nitrogen molecules with rare gas atoms Journal of Physics B: Atomic, Molecular and Optical Physics. 24: 5023-5034. DOI: 10.1088/0953-4075/24/23/027 |
0.414 |
|
| 1991 |
Urban J, Klimo V, Staemmler V, Jaquet R. The reaction Ne+H 2 + ( v =0, 1, 2, 3, 4)→NeH + +H: 3 D potential energy surface and quasiclassical trajectory calculations European Physical Journal D. 21: 329-334. DOI: 10.1007/Bf01438405 |
0.431 |
|
| 1990 |
Weide K, Staemmler V, Schinke R. Nonadiabatic effects in the photodissociation of H2S Journal of Chemical Physics. 93: 861-862. DOI: 10.1063/1.459458 |
0.408 |
|
| 1990 |
Staemmler V. Ab initio study of small He cluster ions He n + ,n=2, 3, 4, 5, and low-lying Rydberg states of He4 European Physical Journal D. 16: 219-227. DOI: 10.1007/Bf01437335 |
0.383 |
|
| 1990 |
Staemmler V. CEPA calculations on open-shell molecules European Physical Journal D. 16: 167-173. DOI: 10.1007/Bf01437330 |
0.431 |
|
| 1990 |
Urban J, Jaquet R, Staemmler V. Theoretical study of the reaction Ne + H+2 → NEH+ + H in the 2A′ ground state International Journal of Quantum Chemistry. 38: 339-350. DOI: 10.1002/Qua.560380229 |
0.395 |
|
| 1988 |
Wasilewski J, Staemmler V, Koch S. Coupled-electron-pair approximation calculations on open-shell molecules: The two lowest states of HeNe+ Physical Review A. 38: 1289-1299. PMID 9900504 DOI: 10.1103/Physreva.38.1289 |
0.302 |
|
| 1988 |
Koslowski HR, Huber BA, Staemmler V. Angular distribution of Ar+ ions resulting from single-electron capture in Ar2+-He collisions Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 2923-2937. DOI: 10.1088/0953-4075/21/17/006 |
0.397 |
|
| 1988 |
Engel V, Schinke R, Staemmler V. Photodissociation dynamics of H2O and D2O in the first absorption band: A complete abinitio treatment Journal of Chemical Physics. 88: 129-148. DOI: 10.1063/1.454645 |
0.44 |
|
| 1988 |
Schinke R, Staemmler V. Photodissociation dynamics of H2O2 at 193 nm: An example of the rotational reflection principle Chemical Physics Letters. 145: 486-492. DOI: 10.1016/0009-2614(88)87407-4 |
0.381 |
|
| 1988 |
Hennig S, Engel V, Schinke R, Staemmler V. Emission spectroscopy of photodissociating water molecules: A time-independent ab initio study Chemical Physics Letters. 149: 455-462. DOI: 10.1016/0009-2614(88)80363-4 |
0.454 |
|
| 1986 |
Wasilewski J, Staemmler V. CEPA calculations on open-shell molecules. 7. Electronic structure and properties of HNS Inorganic Chemistry. 25: 4221-4228. DOI: 10.1021/Ic00243A032 |
0.374 |
|
| 1986 |
Engel V, Schinke R, Staemmler V. An ab initio calculation of the absorption cross section of water in the first absorption continuum Chemical Physics Letters. 130: 413-418. DOI: 10.1016/0009-2614(86)80496-1 |
0.402 |
|
| 1985 |
Schinke R, Engel V, Staemmler V. Rotational state distributions in the photolysis of water: Influence of the potential anisotropy Journal of Chemical Physics. 83: 4522-4533. DOI: 10.1063/1.449021 |
0.38 |
|
| 1985 |
Staemmler V, Jaquet R. CEPA calculations of potential energy surfaces for open-shell systems.: III. Van der Waals interaction between O(3P) and He(1S) Chemical Physics. 92: 141-153. DOI: 10.1016/0301-0104(85)80013-6 |
0.45 |
|
| 1985 |
Schinke R, Engel V, Staemmler V. Ab initio study of the photodissociation of water: OH state distributions and comparison with experiment Chemical Physics Letters. 116: 165-168. DOI: 10.1016/0009-2614(85)80147-0 |
0.401 |
|
| 1985 |
Jonas R, Staemmler V. CEPA calculations of potential energy surfaces for open-shell systems European Physical Journal D. 14: 143-148. DOI: 10.1007/Bf01399036 |
0.444 |
|
| 1985 |
Staemmler V, Gianturco FA. AdiabaticSCF potential energy curves relevant to proton-oxygen molecular collisions International Journal of Quantum Chemistry. 28: 553-564. DOI: 10.1002/Qua.560280502 |
0.369 |
|
| 1983 |
Jungen M, Staemmler V. Rydberg states of H4 Chemical Physics Letters. 103: 191-195. DOI: 10.1016/0009-2614(83)80379-0 |
0.398 |
|
| 1983 |
Staemmler V. CEPA calculations on open-shell molecules. VI. The first ionization potential of HCO Theoretical Chemistry Accounts. 64: 205-215. DOI: 10.1007/Bf00551397 |
0.42 |
|
| 1982 |
Jaquet R, Staemmler V. CEPA Calculations of potential energy surfaces for open-shell systems. II. The reaction of C+ Ions with molecular hydrogen Chemical Physics. 68: 479-489. DOI: 10.1016/0301-0104(82)87057-2 |
0.442 |
|
| 1982 |
Staemmler V. CEPA calculations on open-shell molecules. V. The vibration frequencies of SF and SCl Theoretical Chemistry Accounts. 62: 69-80. DOI: 10.1007/Bf00551054 |
0.41 |
|
| 1982 |
Čársky P, Hubač I, Staemmler V. Correlation energies in open shell systems. Comparison of CEPA, PNO-CI and perturbation treatments based on the restricted Roothaan-Hartree-Fock formalism Theoretical Chemistry Accounts. 60: 445-450. DOI: 10.1007/Bf00548697 |
0.401 |
|
| 1981 |
Staemmler V, Jaquet R, Jungen M. CEPA calculations on open‐shell molecules. IV. Electron correlation effects in B1 Rydberg states of H2O Journal of Chemical Physics. 74: 1285-1292. DOI: 10.1063/1.441188 |
0.463 |
|
| 1981 |
Jaquet R, Staemmler V. Cepa calculations of potential energy surfaces for open-shell systems. I. The reaction of O(3P) with H2(1Σg+) Chemical Physics. 59: 373-385. DOI: 10.1016/0301-0104(81)85179-8 |
0.407 |
|
| 1981 |
Wasilewski J, Staemmler V, Jaquet R. CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He2 in the vicinity of their equilibrium distances Theoretical Chemistry Accounts. 59: 517-526. DOI: 10.1007/Bf02394654 |
0.429 |
|
| 1981 |
Staemmler V, Jaquet R. CEPA calculations on open-shell molecules. I. Outline of the method Theoretical Chemistry Accounts. 59: 487-500. DOI: 10.1007/Bf02394652 |
0.402 |
|
| 1981 |
Staemmler V, Jaquet R. CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π2 configurations of diatomic molecules Theoretical Chemistry Accounts. 59: 501-515. DOI: 10.1007/Bf00938692 |
0.468 |
|
| 1979 |
Jungen M, Vogt J, Staemmler V. Feshbach-resonances and dissociative electron attachment of H2O Chemical Physics. 37: 49-55. DOI: 10.1016/0301-0104(79)80005-1 |
0.326 |
|
| 1979 |
Kollmar H, Staemmler V. Ab initio Calculations of the potential energy surface of the reaction of singlet methylene with the hydrogen molecule Theoretical Chemistry Accounts. 51: 207-217. DOI: 10.1007/Bf00572928 |
0.424 |
|
| 1979 |
Jaquet R, Kutzelnig W, Staemmler V. Ab initio study, including electron correlation, of the electronic structures, the dipole moments, the static polarizabilities and of the harmonic force fields of H2CO, H2CS and H2SiO Theoretical Chemistry Accounts. 57: 337-337. DOI: 10.1007/Bf00552746 |
0.423 |
|
| 1979 |
Kollmar H, Staemmler V. Ab Initio Calculations Of The Potential Energy Surface Of The Reaction Of Singlet Methylene With The Hydrogen Molecule Cheminform. 10. DOI: 10.1002/Chin.197928148 |
0.426 |
|
| 1978 |
Kollmar H, Staemmler V. Violation of Hund's rule by spin polarization in molecules Theoretical Chemistry Accounts. 48: 223-239. DOI: 10.1007/Bf00549021 |
0.354 |
|
| 1977 |
Staemmler V. Note on open shell restricted SCF calculations for rotation barriers about C-C double bonds: Ethylene and allene Theoretical Chemistry Accounts. 45: 89-94. DOI: 10.1007/Bf00552543 |
0.392 |
|
| 1976 |
Hariharan PC, Staemmler V. Potential energy curve of 1Σ+ Li+/He Chemical Physics. 15: 409-414. DOI: 10.1016/0301-0104(76)80071-7 |
0.383 |
|
| 1976 |
Ahlrichs R, Staemmler V. An ab initio study of the electronic structure of diimide Chemical Physics Letters. 37: 77-81. DOI: 10.1016/0009-2614(76)80165-0 |
0.36 |
|
| 1975 |
Ahlrichs R, Driessler F, Lischka H, Staemmler V, Kutzelnigg W. 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 Journal of Chemical Physics. 62: 1235-1247. DOI: 10.1063/1.430638 |
0.634 |
|
| 1975 |
Ahlrichs R, Lischka H, Staemmler V, Kutzelnigg W. 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 Journal of Chemical Physics. 62: 1225-1234. DOI: 10.1063/1.430637 |
0.603 |
|
| 1975 |
Staemmler V, Jungen M. Application of the independent electron pair approach to the calculation of excitation energies, ionization potentials, and electron affinities of first row atoms Theoretical Chemistry Accounts. 38: 303-309. DOI: 10.1007/Bf00963469 |
0.477 |
|
| 1975 |
Staemmler V. Ab Initio Calculation Of The Lowest Singlet And Triplet States In Ch2, Chf, Cf2, And Chch3 Cheminform. 6. DOI: 10.1002/Chin.197505073 |
0.359 |
|
| 1973 |
Driessler F, Ahlrichs R, Staemmler V, Kutzelnigg W. Ab-initio calculations on small hydrides including electron correlation: XI. Equilibrium geometries and other properties of CH3, CH 3 + , and CH 3 ? , and inversion barrier of CH 3 ? Theoretical Chemistry Accounts. 30: 315-326. DOI: 10.1007/Bf00527465 |
0.523 |
|
| 1973 |
Staemmler V. Ab initio calculations on small hydrides including electron correlation: X. Triplet-singlet energy separation and other properties of the CH2 radical Theoretical Chemistry Accounts. 31: 49-61. DOI: 10.1007/Bf00527438 |
0.402 |
|
| 1973 |
Staemmler V. Ab Initio Calculations On Small Hydrides Including Electron Correlation Part 10, Triplet-Singlet-Energy Separation And Other Properties Of The Ch2 Radical Cheminform. 4. DOI: 10.1002/Chin.197347105 |
0.408 |
|
| 1972 |
Staemmler V, Jungen M. The direct determination of Brueckner orbitals with application to the H2 molecule Theoretical Chemistry Accounts. 24: 152-169. DOI: 10.1007/Bf00641396 |
0.409 |
|
| 1971 |
Gélus M, Ahlrichs R, Staemmler V, Kutzelnigg W. Ab initio calculations on small hydrides including Electron correlation Theoretical Chemistry Accounts. 21: 63-68. DOI: 10.1007/Bf00529089 |
0.601 |
|
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