Marco Wiltgen - Related publications

1986 Theoretical Physics Karl-Franzens-Universität Graz, Graz, Stmk, Austria 
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Yao Y, Giner E, Li J, Toulouse J, Umrigar CJ. Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method. The Journal of Chemical Physics. 153: 124117. PMID 33003731 DOI: 10.1063/5.0018577   
2020 Ding X, Zhang B. Computing Absolute Free Energy with Deep Generative Models. The Journal of Physical Chemistry. B. PMID 33143418 DOI: 10.1021/acs.jpcb.0c08645   
2020 Roussey NM, Dickson A. Enhanced Jarzynski free energy calculations using weighted ensemble. The Journal of Chemical Physics. 153: 134116. PMID 33032408 DOI: 10.1063/5.0020600   
2020 Yoshida N. Thermodynamic Proof That the Thermal Energy of a Uniform Fluid Never Converts into Its Own Mechanical Energy. Acs Omega. 5: 21076-21083. PMID 32875244 DOI: 10.1021/acsomega.0c02691   
2020 Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. PMID 33170198 DOI: 10.1039/d0cp04206d   
2020 Shirali K, Shelton WA, Vekhter I. Importance of van der Waals interactions for ab initio studies of topological insulators. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33007759 DOI: 10.1088/1361-648X/abbdbc   
2020 Eken Y, Almeida NMS, Wang C, Wilson AK. SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics. Journal of Computer-Aided Molecular Design. PMID 33150463 DOI: 10.1007/s10822-020-00357-3   
2020 Costa F, Traoré-Dubuis A, Álvarez L, Lozano AI, Ren X, Dorn A, Limão-Vieira P, Blanco F, Oller JC, Muñoz A, García-Abenza A, Gorfinkiel JD, Barbosa AS, Bettega MHF, Stokes P, et al. A Complete Cross Section Data Set for Electron Scattering by Pyridine: Modelling Electron Transport in the Energy Range 0-100 eV. International Journal of Molecular Sciences. 21. PMID 32971806 DOI: 10.3390/ijms21186947   
2020 Cascos VA, Roberts-Watts J, Skingle C, Levin I, Zhang W, Halasyamani PS, Stennett MC, Hyatt NC, Bousquet E, McCabe EE. Tuning between Proper and Hybrid-Improper Mechanisms for Polar Behavior in CsTiNbO Dion-Jacobson Phases. Chemistry of Materials : a Publication of the American Chemical Society. 32: 8700-8712. PMID 33122876 DOI: 10.1021/acs.chemmater.0c03326   
2020 Shepard JU, Pratson LF. Hybrid input-output analysis of embodied energy security. Applied Energy. 279: 115806. PMID 32952265 DOI: 10.1016/j.apenergy.2020.115806   
2020 Loos PF, Blase X. Dynamical correction to the Bethe-Salpeter equation beyond the plasmon-pole approximation. The Journal of Chemical Physics. 153: 114120. PMID 32962392 DOI: 10.1063/5.0023168   
2020 Low K, Kobayashi R, Izgorodina EI. The effect of descriptor choice in machine learning models for ionic liquid melting point prediction. The Journal of Chemical Physics. 153: 104101. PMID 32933305 DOI: 10.1063/5.0016289   
2020 Lim CC, Lai SK. Enantiomeric Transitions in the Chiral Cluster Au15 Studied by a Reaction Coordinate Deduced from Molecular Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 32986413 DOI: 10.1021/acs.jpca.0c05099   
2020 Liu C, Brandenburg JG, Valsson O, Kremer K, Bereau T. Free-energy landscape of polymer-crystal polymorphism. Soft Matter. PMID 33000842 DOI: 10.1039/d0sm01342k   
2020 Chang YM, Wang YS, Chao SD. A minimum quantum chemistry CCSD(T)/CBS dataset of dimeric interaction energies for small organic functional groups. The Journal of Chemical Physics. 153: 154301. PMID 33092384 DOI: 10.1063/5.0019392   
2020 Sirohiwal A, Berraud-Pache R, Neese F, Izsák R, Pantazis DA. Accurate Computation of the Absorption Spectrum of Chlorophyll with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry. B. PMID 32930590 DOI: 10.1021/acs.jpcb.0c05761   
2020 El-Samman AM, Ospadov E, Staroverov VN. First Ionization Energy as the Asymptotic Limit of the Average Local Electron Energy. Journal of Chemical Theory and Computation. PMID 33073573 DOI: 10.1021/acs.jctc.0c00806   
2020 Saulat H, Khan MM, Aslam M, Chawla M, Rafiq S, Zafar F, Khan MM, Bokhari A, Jamil F, Bhutto AW, Bazmi AA. Wind speed pattern data and wind energy potential in Pakistan: current status, challenging platforms and innovative prospects. Environmental Science and Pollution Research International. PMID 33119799 DOI: 10.1007/s11356-020-10869-y   
2020 Scemama A, Giner E, Benali A, Loos PF. Taming the fixed-node error in diffusion Monte Carlo via range separation. The Journal of Chemical Physics. 153: 174107. PMID 33167659 DOI: 10.1063/5.0026324   
2020 Chowdhury MS, Rahman KS, Selvanathan V, Nuthammachot N, Suklueng M, Mostafaeipour A, Habib A, Akhtaruzzaman M, Amin N, Techato K. Current trends and prospects of tidal energy technology. Environment, Development and Sustainability. 1-16. PMID 33041645 DOI: 10.1007/s10668-020-01013-4   
2020 Maity S, Bold BM, Prajapati JD, Sokolov M, Kubař T, Elstner M, Kleinekathöfer U. DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. The Journal of Physical Chemistry Letters. 8660-8667. PMID 32991176 DOI: 10.1021/acs.jpclett.0c02526   
2020 Álvarez-Zapatero P, Vega A, Aguado A. Incorporating charge transfer effects into a metallic empirical potential for accurate structure determination in (ZnMg) nanoalloys. Nanoscale. 12: 20432-20448. PMID 33026032 DOI: 10.1039/d0nr04505e   
2020 Illescas C, Lombana MA, Méndez L, Rabadán I, Suárez J. A classical and semiclassical study of collisions between X ions and water molecules. Physical Chemistry Chemical Physics : Pccp. 22: 19573-19584. PMID 32852017 DOI: 10.1039/d0cp02839h   
2020 Pérez Ciria T, Puspitarini HD, Chiogna G, François B, Borga M. Multi-temporal scale analysis of complementarity between hydro and solar power along an alpine transect. The Science of the Total Environment. 741: 140179. PMID 32886979 DOI: 10.1016/j.scitotenv.2020.140179   
2020 Jeong H, Seebauer EG, Ertekin E. Fermi level dependence of gas-solid oxygen defect exchange mechanism on TiO (110) by first-principles calculations. The Journal of Chemical Physics. 153: 124710. PMID 33003753 DOI: 10.1063/5.0023180   
2020 Romanova M, Vlček V. Decomposition and embedding in the stochastic GW self-energy. The Journal of Chemical Physics. 153: 134103. PMID 33032410 DOI: 10.1063/5.0020430   
2020 Stoyel Q, Voisard F, Brodusch N, Demopoulos GP, Zaghib K, Gauvin R. Core hole screened electron energy loss calculations of beam damaged lithium fluoride. Ultramicroscopy. 219: 113126. PMID 33091709 DOI: 10.1016/j.ultramic.2020.113126   
2020 Akimov VM, Azriel' VM, Ermolova EV, Kabanov DB, Kolesnikova LI, Rusin LY, Sevryuk MB. Dynamics of third order direct three-body recombination of heavy ions. Physical Chemistry Chemical Physics : Pccp. PMID 33047746 DOI: 10.1039/d0cp04183a   
2020 Wineman-Fisher V, Delgado JM, Nagy PR, Jakobsson E, Pandit SA, Varma S. Transferable interactions of Li and Mg ions in polarizable models. The Journal of Chemical Physics. 153: 104113. PMID 32933310 DOI: 10.1063/5.0022060   
2020 Zhou K, Xu Z. Nanoconfinement-Enforced Ion Correlation and Nanofluidic Ion Machinery. Nano Letters. PMID 33026226 DOI: 10.1021/acs.nanolett.0c03643   
2020 Chen Z, Zhou M. Urbanization and energy intensity: evidence from the institutional threshold effect. Environmental Science and Pollution Research International. PMID 33113064 DOI: 10.1007/s11356-020-11386-8   
2020 Huang J, Zhang DH. An efficient way to incorporate the geometric phase in the time-dependent wave packet calculations in a diabatic representation. The Journal of Chemical Physics. 153: 141102. PMID 33086804 DOI: 10.1063/5.0028035   
2020 Wines D, Saritas K, Ataca C. A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe. The Journal of Chemical Physics. 153: 154704. PMID 33092365 DOI: 10.1063/5.0023223   
2020 Jin Y, Su NQ, Chen Z, Yang W. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. Faraday Discussions. PMID 33084699 DOI: 10.1039/d0fd00102c   
2020 Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621   
2020 Huang J. Mixed quantum-classical treatment of electron transfer at electrocatalytic interfaces: Theoretical framework and conceptual analysis. The Journal of Chemical Physics. 153: 164707. PMID 33138414 DOI: 10.1063/5.0009582   
2020 Qu HJ, Yuan L, Jia CX, Yu HT, Xu H. DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals-Composition and Correlation Analysis of Kinetic Barriers. Molecules (Basel, Switzerland). 25. PMID 33019654 DOI: 10.3390/molecules25194509   
2020 Amin KS, Hu X, Salahub DR, Baldauf C, Lim C, Noskov S. Benchmarking polarizable and non-polarizable force fields for Ca-peptides against a comprehensive QM dataset. The Journal of Chemical Physics. 153: 144102. PMID 33086838 DOI: 10.1063/5.0020768   
2020 Minezawa N, Nakajima T. Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory. The Journal of Chemical Physics. 152: 024119. PMID 31941312 DOI: 10.1063/1.5132879   
2020 Eriksen JJ, Gauss J. Ground and excited state first-order properties in many-body expanded full configuration interaction theory. The Journal of Chemical Physics. 153: 154107. PMID 33092374 DOI: 10.1063/5.0024791   
2020 Bao JJ, Zhou C, Truhlar DG. Compressed-State Multistate Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33141587 DOI: 10.1021/acs.jctc.0c00908   
2020 Xu E, Uejima M, Ten-No SL. Towards Near-Exact Solutions of Molecular Electronic Structure: Full Coupled-Cluster Reduction with a Second-Order Perturbative Correction. The Journal of Physical Chemistry Letters. 9775-9780. PMID 33146534 DOI: 10.1021/acs.jpclett.0c03084   
2020 Zhang X, Pellegrino F, Shen J, Copertaro B, Huang P, Kumar Saini P, Lovati M. A preliminary simulation study about the impact of COVID-19 crisis on energy demand of a building mix at a district in Sweden. Applied Energy. 280: 115954. PMID 33100481 DOI: 10.1016/j.apenergy.2020.115954   
2020 Raucci U, Savarese M, Adamo C, Ciofini I, Rega N. Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine. The Journal of Physical Chemistry Letters. 9738-9744. PMID 33141585 DOI: 10.1021/acs.jpclett.0c02766   
2020 Walton SR, Kranz S, Malin SK, Broshek DK, Hertel J, Resch JE. Factors Associated with Energy Expenditure and Energy Balance in Acute Sport-Related Concussion. Journal of Athletic Training. PMID 33150378 DOI: 10.4085/359-20   
2020 El-Samman AM, Staroverov VN. Asymptotic behavior of the average local ionization energy in finite basis sets. The Journal of Chemical Physics. 153: 134109. PMID 33032433 DOI: 10.1063/5.0023459   
2020 Han D, Liu T, Qi Y. Optimization of Mixed Energy Supply of IoT Network Based on Matching Game and Convex Optimization. Sensors (Basel, Switzerland). 20. PMID 32977565 DOI: 10.3390/s20195458   
2020 Röder A, de Oliveira N, Grollau F, Mestdagh JM, Gallician G, Gaveau MA, Nahon L, Briant M. High-resolution vacuum ultraviolet absorption spectra of 2,3- and 2,5-dihydrofuran. The Journal of Chemical Physics. 153: 134303. PMID 33032417 DOI: 10.1063/5.0015835   
2020 Luo Y, Fujioka K, Shoji A, Hase WL, Weitzel KM, Sun R. Theoretical Study of the Dynamics of the HBr + CO → HOCO + Br Reaction. The Journal of Physical Chemistry. A. PMID 33103436 DOI: 10.1021/acs.jpca.0c05323   
2020 Doust Mohammadi M, Abdullah HY. The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study. Journal of Molecular Modeling. 26: 287. PMID 32980919 DOI: 10.1007/s00894-020-04556-5