Johannes Hachmann, Ph.D., M.Sc., Dipl.-Chem., - Related publications

Chemical and Biological Engineering State University of New York, Buffalo, Buffalo, NY, United States 
Theoretical Chemistry, Quantum Chemistry, Computational Chemistry, Molecular Modeling, Computational Materials Science
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Ratcliff LE, Genovese L, Park H, Littlewood PB, Lopez-Bezanilla A. Exploring Metastable States in UOusing Hybrid Functionals and Dynamical Mean Field Theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34818628 DOI: 10.1088/1361-648X/ac3cf1   
2021 Hisama K, Orimoto Y, Pomogaeva A, Nakatani K, Aoki Y. Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules. The Journal of Chemical Physics. 155: 044110. PMID 34340364 DOI: 10.1063/5.0050096   
2021 Kumar A, DeGregorio N, Iyengar SS. Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions. Journal of Chemical Theory and Computation. PMID 34623129 DOI: 10.1021/acs.jctc.1c00065   
2021 Lewis AM, Grisafi A, Ceriotti M, Rossi M. Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation. 17: 7203-7214. PMID 34669406 DOI: 10.1021/acs.jctc.1c00576   
2021 Ceselin G, Barone V, Tasinato N. Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of Chemical Theory and Computation. 17: 7290-7311. PMID 34666488 DOI: 10.1021/acs.jctc.1c00788   
2021 Pandey S, Qu J, Stevanović V, St John P, Gorai P. Predicting energy and stability of known and hypothetical crystals using graph neural network. Patterns (New York, N.Y.). 2: 100361. PMID 34820646 DOI: 10.1016/j.patter.2021.100361   
2021 Jeong W, Gaggioli CA, Gagliardi L. Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. PMID 34787422 DOI: 10.1021/acs.jctc.1c00769   
2021 Mahmood A, Irfan A, Wang JL. Developing efficient small molecule acceptors with sp2-hybridized nitrogen at different positions by density functional theory calculations, molecular dynamics simulations and machine learning. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34767281 DOI: 10.1002/chem.202103712   
2021 Chen Z, Song J, Chen X, Zhou C, Wu W. -Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Accounts of Chemical Research. PMID 34615356 DOI: 10.1021/acs.accounts.1c00421   
2021 Fan QC, Jian J, Fan ZX, Fu J, Li HD, Ma J, Xie F. A method for predicting the molar heat capacities of HBr and HCl gases based on the full set of molecular rovibrational energies. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 267: 120564. PMID 34749112 DOI: 10.1016/j.saa.2021.120564   
2021 Kumar P, Escudero D. Computational Protocol to Calculate the Phosphorescence Energy of Pt(II) Complexes: Is the Lowest Triplet Excited State Always Involved in Emission? A Comprehensive Benchmark Study. Inorganic Chemistry. PMID 34702026 DOI: 10.1021/acs.inorgchem.1c02562   
2021 Molteni E, Mattioli G, Alippi P, Avaldi L, Bolognesi P, Carlini L, Vismarra F, Wu Y, Varillas RB, Nisoli M, Singh M, Valadan M, Altucci C, Richter R, Sangalli D. A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in the gas phase. Physical Chemistry Chemical Physics : Pccp. PMID 34816853 DOI: 10.1039/d1cp04050b   
2021 Liang Z, Yan L, Si J, Gong P, Li X, Liu D, Li J, Hou X. Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage. Materials (Basel, Switzerland). 14. PMID 34772245 DOI: 10.3390/ma14216723   
2021 Altun A, Ghosh S, Riplinger C, Neese F, Bistoni G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry. A. PMID 34730360 DOI: 10.1021/acs.jpca.1c09106   
2021 Tao Z, Yu Q, Roy S, Hammes-Schiffer S. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. Accounts of Chemical Research. PMID 34726895 DOI: 10.1021/acs.accounts.1c00516   
2021 Khalid M, Khan MU, -Razia ET, Shafiq Z, Alam MM, Imran M, Akram MS. Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds. Scientific Reports. 11: 19931. PMID 34620948 DOI: 10.1038/s41598-021-99254-4   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 Jiang T, Ren J, Shuai Z. Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems. The Journal of Physical Chemistry Letters. 12: 9344-9352. PMID 34549961 DOI: 10.1021/acs.jpclett.1c02688   
2021 Bary G, Ghani L, Jamil MI, Arslan M, Ahmed W, Ahmad A, Sajid M, Ahmad R, Huang D. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory. Scientific Reports. 11: 19683. PMID 34608168 DOI: 10.1038/s41598-021-97662-0   
2021 Garcia DR, Souza FR, Guimarães AP, Valis M, Pavelek Z, Kuca K, Ramalho TC, França TCC. In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase from . Pharmaceuticals (Basel, Switzerland). 14. PMID 34681251 DOI: 10.3390/ph14101027   
2021 Pascale F, D'Arco P, Silvio Gentile F, Dovesi R. Strategies for the optimization of the structure of crystalline compounds. Journal of Computational Chemistry. PMID 34755892 DOI: 10.1002/jcc.26781   
2021 Pomogaev V, Lee S, Shaik S, Filatov M, Choi CH. Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology. The Journal of Physical Chemistry Letters. 9963-9972. PMID 34617764 DOI: 10.1021/acs.jpclett.1c02494   
2021 Laamiri K, Garcia GA, Nahon L, Ben Houria A, Feifel R, Hochlaf M. Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment. Physical Chemistry Chemical Physics : Pccp. PMID 34676858 DOI: 10.1039/d1cp03729c   
2021 Ren M, Zhang L, Jiao Y, Chen Z, Wu W. Extended Mulliken-Hush Method with Applications to the Theoretical Study of Electron Transfer. Journal of Chemical Theory and Computation. PMID 34605634 DOI: 10.1021/acs.jctc.1c00603   
2021 Kimber P, Goddard P, Wright IA, Plasser F. The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores. Physical Chemistry Chemical Physics : Pccp. PMID 34792045 DOI: 10.1039/d1cp03792g   
2021 Shvydky A, Maximov AV, Karasiev VV, Haberberger D, Hu SX, Goncharov VN. Ionization state and dielectric constant in cold rarefied hydrocarbon plasmas of inertial confinement fusion. Physical Review. E. 104: 045207. PMID 34781542 DOI: 10.1103/PhysRevE.104.045207   
2021 Seeger ZL, Izgorodina EI. A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids. Journal of Computational Chemistry. PMID 34687062 DOI: 10.1002/jcc.26776   
2021 Qiu Y, White SR. Hybrid gausslet/Gaussian basis sets. The Journal of Chemical Physics. 155: 184107. PMID 34773955 DOI: 10.1063/5.0068887   
2021 Patmanidis I, Alessandri R, de Vries AH, Marrink SJ. Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields. Molecules (Basel, Switzerland). 26. PMID 34641613 DOI: 10.3390/molecules26196069   
2021 Lu J, Lu QH, Li XJ. Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASi (A = Sc, Y, La; ≤ 10) compounds and their anions. Physical Chemistry Chemical Physics : Pccp. PMID 34755155 DOI: 10.1039/d1cp03767f   
2021 Konvalina I, Daniel B, Zouhar M, Paták A, Müllerová I, Frank L, Piňos J, Průcha L, Radlička T, Werner WSM, Mikmeková EM. Low-Energy Electron Inelastic Mean Free Path of Graphene Measured by a Time-of-Flight Spectrometer. Nanomaterials (Basel, Switzerland). 11. PMID 34578750 DOI: 10.3390/nano11092435   
2021 Dhali R, Phan Huu DKA, Terenziani F, Sissa C, Painelli A. Thermally activated delayed fluorescence: A critical assessment of environmental effects on the singlet-triplet energy gap. The Journal of Chemical Physics. 154: 134112. PMID 33832272 DOI: 10.1063/5.0042058   
2021 Akimov AV. Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects. The Journal of Chemical Physics. 155: 134106. PMID 34624981 DOI: 10.1063/5.0065606   
2021 Gupta J, Nijhawan P, Ganguli S. Optimal sizing of different configuration of photovoltaic, fuel cell, and biomass-based hybrid energy system. Environmental Science and Pollution Research International. PMID 34668138 DOI: 10.1007/s11356-021-17080-7   
2021 Thor W, Zhang Y, Wong KL, Tanner PA. Orbital transitions: insight into energy transfer through an antenna for an organo-lanthanide complex. Chemical Communications (Cambridge, England). PMID 34585177 DOI: 10.1039/d1cc05246b   
2021 Song Y, Guo Y, Lei Y, Zhang N, Liu W. The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking. Topics in Current Chemistry (Cham). 379: 43. PMID 34724123 DOI: 10.1007/s41061-021-00351-9   
2021 Jang SJ. A simple generalization of the energy gap law for nonradiative processes. The Journal of Chemical Physics. 155: 164106. PMID 34717346 DOI: 10.1063/5.0068868   
2021 Salim M, Rafiq M, El-Badry YA, Khera RA, Khalid M, Iqbal J. Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell. Journal of Molecular Modeling. 27: 316. PMID 34628569 DOI: 10.1007/s00894-021-04922-x   
2021 Liu J, Lan Z, Yang J. An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 34591049 DOI: 10.1039/d1cp03477d   
2021 Dunnett AJ, Gowland D, Isborn CM, Chin AW, Zuehlsdorff TJ. Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue. The Journal of Chemical Physics. 155: 144112. PMID 34654312 DOI: 10.1063/5.0062950   
2021 Schattenberg CJ, Kaupp M. Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods. Journal of Chemical Theory and Computation. PMID 34797677 DOI: 10.1021/acs.jctc.1c00919   
2021 Piotrowski MJ, Orenha RP, Parreira RLT, Guedes-Sobrinho D. Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters. Journal of Computational Chemistry. PMID 34751955 DOI: 10.1002/jcc.26784   
2021 Redd JJ, Cancio AC. Analysis of atomic Pauli potentials and their large-Z limit. The Journal of Chemical Physics. 155: 134112. PMID 34624989 DOI: 10.1063/5.0059283   
2021 Tian Q, Jing L, Ye S, Liu J, Chen R, Price CH, Fan F, Liu J. Nanospatial Charge Modulation of Monodispersed Polymeric Microsphere Photocatalysts for Exceptional Hydrogen Peroxide Production. Small (Weinheim An Der Bergstrasse, Germany). e2103224. PMID 34611983 DOI: 10.1002/smll.202103224   
2021 Zhang X, Kindt JT. Free energy of micellization of dodecyl phosphocholine (DPC) from molecular simulation: Hybrid PEACH-BAR method. Journal of Computational Chemistry. 42: 2221-2232. PMID 34561897 DOI: 10.1002/jcc.26751   
2021 Zheng J, Ren Y, Yao J, Lin F, Shi J, Ling W, Zhu B, Tang W, Hu L. Energy and CO emissions modeling for unconventional machining industry considering processing characteristics. The Science of the Total Environment. 151542. PMID 34767884 DOI: 10.1016/j.scitotenv.2021.151542   
2021 Zan X, Lin C, Hou Y, Yuan J. Local field correction to ionization potential depression of ions in warm or hot dense matter. Physical Review. E. 104: 025203. PMID 34525605 DOI: 10.1103/PhysRevE.104.025203   
2021 Cheng E, Cocks D, McEachran RP. Ground-state energy of quasi-free positrons in non-polar fluids. The Journal of Chemical Physics. 155: 134103. PMID 34624968 DOI: 10.1063/5.0063440   
2021 Varaksina EA, Kiskin MA, Lyssenko KA, Puntus LN, Korshunov VM, Silva GS, Freire RO, Taydakov IV. Tuning the luminescence efficiency by perfluorination of side chains in Eu complexes with β-diketones of the thiophene series. Physical Chemistry Chemical Physics : Pccp. PMID 34755733 DOI: 10.1039/d1cp02951g   
2021 Shida JF, Spieglan E, Adams BW, Angelico E, Domurat-Sousa K, Elagin A, Frisch HJ, La Riviere P, Squires AH. Low-Dose High-Resolution TOF-PET Using Ionization-activated Multi-State Low-Z Detector Media. Nuclear Instruments & Methods in Physics Research. Section a, Accelerators, Spectrometers, Detectors and Associated Equipment. 1017. PMID 34690392 DOI: 10.1016/j.nima.2021.165801