Bernd Engels, Ph.D. - Related publications

1999- Institut für Physicalische und Theoretische Chemie Fakultat für Chemie und Pharmazie, Julius-Maximilans-Universität Würzburg 
Theoretical Chemistry focused in Medicinal/Biological Chemistry, Materials Science and Method Development
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Srikanth KE, Veeraiah A, Pooventhiran T, Thomas R, Solomon KA, Soma Raju CJ, Latha JNL. Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue. Heliyon. 6: e04106. PMID 32529077 DOI: 10.1016/j.heliyon.2020.e04106   
2020 Manna S, Chaudhuri RK, Chattopadhyay S. Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals. The Journal of Chemical Physics. 152: 244105. PMID 32610953 DOI: 10.1063/5.0007198   
2020 Vacher M, Kunnus K, Delcey MG, Gaffney KJ, Lundberg M. Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics. Structural Dynamics (Melville, N.Y.). 7: 044102. PMID 32665965 DOI: 10.1063/4.0000022   
2020 Pathak S, Ibele LM, Boll R, Callegari C, Demidovich A, Erk B, Feifel R, Forbes R, Di Fraia M, Giannessi L, Hansen CS, Holland DMP, Ingle RA, Mason R, Plekan O, et al. Tracking the ultraviolet-induced photochemistry of thiophenone during and after ultrafast ring opening. Nature Chemistry. PMID 32690894 DOI: 10.1038/s41557-020-0507-3   
2020 Mosquera MA, Jones LO, Borca CH, Ratner MA, Schatz GC. Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations. The Journal of Physical Chemistry. A. PMID 32543853 DOI: 10.1021/acs.jpca.0c03596   
2020 Elsaidi HR, Wiebe LI, Kumar P. A Simple Computational Tool for Accurate, Quantitative Prediction of One-Electron Reduction Potentials of Hypoxia-Activated Tirapazamine Analogues. Journal of Pharmacy & Pharmaceutical Sciences : a Publication of the Canadian Society For Pharmaceutical Sciences, Societe Canadienne Des Sciences Pharmaceutiques. 23: 231-242. PMID 32574141 DOI: 10.18433/jpps30602   
2020 He Y, Zhang H, Lv M. The strategy for improving the stability of nitroform derivatives-high-energetic oxidant based on hexanitroethane. Journal of Molecular Modeling. 26: 181. PMID 32572642 DOI: 10.1007/s00894-020-04451-z   
2020 Roychoudhury S, Sanvito S, O'Regan DD. Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules. Scientific Reports. 10: 8947. PMID 32488196 DOI: 10.1038/s41598-020-65209-4   
2020 Lupi J, Puzzarini C, Cavallotti C, Barone V. State-of-the-art quantum chemistry meets variable reaction coordinate transition state theory to solve the puzzling case of the HS + Cl system. Journal of Chemical Theory and Computation. PMID 32603107 DOI: 10.1021/acs.jctc.0c00354   
2020 Wang J, Cao D, Tang C, Chen X, Sun H, Hou T. Fast and Accurate Prediction of Partial Charges Using Atom-Path-Descriptor-based Machine Learning. Bioinformatics (Oxford, England). PMID 32525553 DOI: 10.1093/bioinformatics/btaa566   
2020 Nakano H, Higashi M, Sato H. Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor-bridge-acceptor systems. The Journal of Chemical Physics. 152: 224103. PMID 32534534 DOI: 10.1063/5.0010943   
2020 Ocola EJ, Laane J. Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopentene-1-amine. The Journal of Physical Chemistry. A. 124: 5907-5916. PMID 32579361 DOI: 10.1021/acs.jpca.0c04558   
2020 Gierschner J, Dos Santos GC, Roldao JC, Shi J, Milián-Medina B, da Silva Filho LC. Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes A Case Study on Amino- vs. Nitro-Substituted 2,4-Diphenylquinolines. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32602989 DOI: 10.1002/cphc.202000452   
2020 Garcia E, Verdasco JE, Lagana A. Collisional O + N State-Selected Cross Sections for Open Science Cloud Reuse. The Journal of Physical Chemistry. A. PMID 32666800 DOI: 10.1021/acs.jpca.0c04937   
2020 Stoyanov SR, Komreddy V, Rillema DP, Moore CE, Nguyen H. Synthesis and Computational and Experimental Investigations of a -Nicotinic Acid-Bridged Dirhenium(I) Dimer Complex. Acs Omega. 5: 12944-12954. PMID 32548478 DOI: 10.1021/acsomega.0c00704   
2020 Cerqueira HBA, Santos JC, Fantuzzi F, Ribeiro FA, Rocco MLM, Oliveira RR, Rocha AB. Structure, Stability and Spectroscopic Properties of Small Acetonitrile Cation Clusters. The Journal of Physical Chemistry. A. PMID 32702984 DOI: 10.1021/acs.jpca.0c03529   
2020 Ahmed R, Manna AK. Molecular-scale engineering of the charge-transfer excited states in non-covalently bound Zn-porphyrin and carbon fullerene based donor-acceptor complex. Physical Chemistry Chemical Physics : Pccp. PMID 32578616 DOI: 10.1039/d0cp01936d   
2020 Scott TR, Hermes MR, Sand AM, Oakley MS, Truhlar DG, Gagliardi L. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. The Journal of Chemical Physics. 153: 014106. PMID 32640800 DOI: 10.1063/5.0007040   
2020 Zhang Y, Ma Y, Zhang K, Song Y, Lin L, Wang CK, Fan J. Solid-state effect on luminescent properties of thermally activated delayed fluorescence molecule with aggregation induced emission: A theoretical perspective. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 241: 118634. PMID 32610217 DOI: 10.1016/j.saa.2020.118634   
2020 Houston P, Conte R, Qu C, Bowman JM. Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics. The Journal of Chemical Physics. 153: 024107. PMID 32668941 DOI: 10.1063/5.0011973   
2020 Kurokawa YI, Nakashima H, Nakatsuji H. Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry. Physical Chemistry Chemical Physics : Pccp. 22: 13489-13497. PMID 32529196 DOI: 10.1039/d0cp01492c   
2020 Kokoouline V, Lapierre D, Alijah A, Tyuterev V. Localized and delocalized bound states of the main isotopologue O and of O-enriched O isotopomers of the ozone molecule near the dissociation threshold. Physical Chemistry Chemical Physics : Pccp. PMID 32642747 DOI: 10.1039/d0cp02177f   
2020 Dey G, Chakraborty A. Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures. Journal of Molecular Modeling. 26: 173. PMID 32524411 DOI: 10.1007/s00894-020-04411-7   
2020 Del Galdo S, Fusè M, Barone V. CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach. Frontiers in Chemistry. 8: 584. PMID 32733856 DOI: 10.3389/fchem.2020.00584   
2020 Bruneval F, Maliyov I, Lapointe C, Marinica MC. Extrapolating Unconverged GW Energies up to the Complete Basis Set Limit with Linear Regression. Journal of Chemical Theory and Computation. PMID 32491851 DOI: 10.1021/acs.jctc.0c00433   
2020 Tarroni R, Clouthier DJ. Ab initio spectroscopy of the aluminum methylene (AlCH) free radical. The Journal of Chemical Physics. 153: 014301. PMID 32640824 DOI: 10.1063/5.0010552   
2020 Orndorff PB, Le Phan ST, Li KH, van der Vaart A. Conformational free energy differences of large solvated systems with the focused confinement method. Journal of Chemical Theory and Computation. PMID 32559097 DOI: 10.1021/acs.jctc.0c00403   
2020 Álvarez L, Costa F, Lozano AI, Oller JC, Muñoz A, Blanco F, Limão-Vieira P, White RD, Brunger MJ, García G. Electron scattering cross sections from nitrobenzene in the energy range 0.4-1000 eV: the role of dipole interactions in measurements and calculations. Physical Chemistry Chemical Physics : Pccp. PMID 32530024 DOI: 10.1039/d0cp02039g   
2020 Jiang L, Rogers DM, Hirst JD, Do H. Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene. Journal of Chemical Theory and Computation. PMID 32649197 DOI: 10.1021/acs.jctc.0c00399   
2020 Marefat Khah A, Reinholdt P, Nuernberger P, Kongsted J, Hattig C. Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation. Journal of Chemical Theory and Computation. PMID 32584570 DOI: 10.1021/acs.jctc.0c00489   
2020 Khalid M, Ali A, Rehman MFU, Mustaqeem M, Ali S, Khan MU, Asim S, Ahmad N, Saleem M. Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach. Acs Omega. 5: 13236-13249. PMID 32548510 DOI: 10.1021/acsomega.0c01273   
2020 Palmer JR, Wells KA, Yarnell JE, Favale JM, Castellano FN. Visible-Light-Driven Triplet Sensitization of Polycyclic Aromatic Hydrocarbons Using Thionated Perinones. The Journal of Physical Chemistry Letters. PMID 32517474 DOI: 10.1021/acs.jpclett.0c01634   
2020 Filatov M, Lee S, Nakata H, Choi CH. Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method. Physical Chemistry Chemical Physics : Pccp. PMID 32716454 DOI: 10.1039/d0cp02963g   
2020 Deshlahra P, Iglesia E. Reactivity descriptors in acid catalysis: acid strength, proton affinity and host-guest interactions. Chemical Communications (Cambridge, England). PMID 32568324 DOI: 10.1039/d0cc02593c   
2020 Koner D, Bemish RJ, Meuwly M. Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics. The Journal of Physical Chemistry. A. PMID 32515959 DOI: 10.1021/acs.jpca.0c01870   
2020 Avila G, Papp D, Czakó G, Mátyus E. Exact quantum dynamics background of dispersion interactions: case study for CH·Ar in full (12) dimensions. Physical Chemistry Chemical Physics : Pccp. 22: 2792-2802. PMID 31957778 DOI: 10.1039/c9cp04426d   
2020 Malone W, Nebgen B, White A, Zhang Y, Song H, Bjorgaard JA, Sifain AE, Rodriguez-Hernandez B, Freixas VM, Fernandez-Alberti S, Roitberg AE, Nelson TR, Tretiak S. NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 32635739 DOI: 10.1021/acs.jctc.0c00248   
2020 Yu Q, Pavošević F, Hammes-Schiffer S. Development of nuclear basis sets for multicomponent quantum chemistry methods. The Journal of Chemical Physics. 152: 244123. PMID 32610964 DOI: 10.1063/5.0009233   
2020 Kumar N, Gorai B, Gupta S, Shiva, Goel N. Extrapolation of hydroxytyrosol and its analogues as potential anti-inflammatory agents. Journal of Biomolecular Structure & Dynamics. 1-12. PMID 32672527 DOI: 10.1080/07391102.2020.1792990   
2020 Singh N, Schwartzentruber T. Non-Boltzmann vibrational energy distributions and coupling to dissociation rate. The Journal of Chemical Physics. 152: 224301. PMID 32534520 DOI: 10.1063/1.5142732   
2020 Grotjahn R, Kaupp M. Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. Journal of Chemical Theory and Computation. PMID 32698580 DOI: 10.1021/acs.jctc.0c00520   
2020 Widmer DR, Schwartz BJ. The Role of the Solvent in the Condensed-Phase Dynamics and Identity of Chemical Bonds: The Case of the Sodium Dimer Cation in THF. The Journal of Physical Chemistry. B. PMID 32603114 DOI: 10.1021/acs.jpcb.0c03298   
2020 Parker KA, Truhlar DG. Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine. The Journal of Chemical Physics. 152: 244309. PMID 32610943 DOI: 10.1063/5.0008647   
2020 Liu G, Zhang C, Ciborowski SM, Asthana A, Cheng L, Bowen KH. Mapping the Electronic Structure of the Uranium (VI) Dinitride Molecule, UN. The Journal of Physical Chemistry. A. PMID 32700533 DOI: 10.1021/acs.jpca.0c03735   
2020 Varadharajan R, Mohan Raj A, Ramamurthy V. Remote electron and energy transfer sensitized photoisomerization of encapsulated stilbenes. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 32582889 DOI: 10.1039/d0pp00115e   
2020 Sen A, Vyas N, Pandey B, Rajaraman G. Deciphering the mechanism of oxygen atom transfer by non-heme Mn-oxo species: an ab initio and DFT exploration. Dalton Transactions (Cambridge, England : 2003). PMID 32613212 DOI: 10.1039/d0dt01785j   
2020 Chen WK, Zhang Y, Jiang B, Fang WH, Cui G. Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multi-Layer Energy-Based Fragment Method. The Journal of Physical Chemistry. A. PMID 32530626 DOI: 10.1021/acs.jpca.0c04117   
2020 Loos PF, Fromager E. A weight-dependent local correlation density-functional approximation for ensembles. The Journal of Chemical Physics. 152: 214101. PMID 32505144 DOI: 10.1063/5.0007388   
2020 Douglas-Gallardo OA, Shepherd I, Bennie SJ, Ranaghan KE, Mulholland AJ, Vöhringer-Martinez E. Electronic structure benchmark calculations of CO fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. Journal of Computational Chemistry. PMID 32640497 DOI: 10.1002/jcc.26380   
2020 Li W, Chen J, Xu Y, Lu T, Gou Q, Feng G. Unveiling the structural and energetic properties of thiazole-water complex by microwave spectroscopy and theoretical calculations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 242: 118720. PMID 32736219 DOI: 10.1016/j.saa.2020.118720