Calculation of band gaps in molecular crystals using hybrid functional theory von Perger, W.F

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Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code von Perger, W.F., Criswell, J., Civalleri, B., Dovesi, R.

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Application of an empirical dispersion potential to van der Waals binding in nitromethane, pentaerythritol, and pentaerythritol tetranitrate von Slough, Wil, Perger, W.F.

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Continuum wavefunction solver for GRASP von Perger, W.F., Halabuka, Z., Trautmann, D.

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First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3 von Narejo, Ghous, Perger, W.F.

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First-principles study of pentaerythritol tetranitrate single crystals under high pressure: Vibrational properties von Perger, W.F., Zhao, Jijun, Winey, J.M., Gupta, Y.M.

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Numerical evaluation of the confluent hypergeometric function for complex arguments of large magnitudes von Nardin, Mark, Perger, W.F., Bhalla, Atul

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Relativistic continuum wavefunction solver von Perger, W.F., Karighattam, Vasan

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Algorithm 707: CONHYP: a numerical evaluator of the confluent hypergeometric function for complex arguments of large magnitudes von Nardin, Mark, Perger, W. F., Bhalla, Atul

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Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation von Meyer, A., Perger, W. F., Demichelis, R., Civalleri, B., Dovesi, R.

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First-principles calculation of second-order elastic constants and equations of state for lithium azide, LiN3, and lead azide, Pb(N3)2 von Perger, W. F.

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First-principles intermolecular binding energies in organic molecular crystals von Perger, W.F, Pandey, Ravindra, Blanco, Miguel A, Zhao, Jijun

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First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure von Perger, W.F., Vutukuri, S., Dreger, Z.A., Gupta, Y.M., Flurchick, Ken

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CALCULATION OF RDX MOLECULAR CRYSTAL GEOMETRY AND VIBRATIONAL FREQUENCIES UNDER HYDROSTATIC PRESSURE von Slough, W J, Perger, W F

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First‐principles calculation of second‐order elastic constants and equations of state for lithium azide, LiN 3 , and lead azide, Pb(N 3 ) 2 von Perger, W. F.

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Relativistic calculation of specific mass shifts for Ar+, Ni, Kr+, and Ce+ using a multi-configuration Dirac-Fock approach von Perger, Warren F., Idrees, Muhammad

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Excited-configuration metastable level lifetimes of Cl-like Mn IX and Fe X von Moehs, DP, Church, DA, Bhatti, MI, Perger, WF

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Magnetic interactions in Ca 3 Fe 2 Ge 3 O 12 and Ca 3 Cr 2 Ge 3 O 12 garnets. An ab initio all‐electron quantum mechanical simulation von Meyer, A., Perger, W. F., Demichelis, R., Civalleri, B., Dovesi, R.

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Multiconfigurational Dirac-Fock calculations of fine-structure intervals in the beryllium isoelectronic sequence von Perger, W F, Das, B P

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Integrating symbolic and numeric techniques in atomic physics von Perger, W.F., Xia, M., Flurchick, K., Bhatti, M.I.

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