Fabijan Pavošević

发表

Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules.

Edward F. Valeev, Chong Peng, Nakul K Teke, 2019, The Journal of chemical physics.

Development of nuclear basis sets for multicomponent quantum chemistry methods.

Qi Yu, Fabijan Pavošević, S. Hammes‐Schiffer, 2020, The Journal of chemical physics.

Multicomponent Orbital-Optimized Perturbation Theory with Density Fitting: Anharmonic Zero-Point Energies in Protonated Water Clusters.

Z. Tao, Fabijan Pavošević, Jonathan H. Fetherolf, 2022, The journal of physical chemistry letters.

Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods.

Fabijan Pavošević, S. Hammes‐Schiffer, 2022, The Journal of chemical physics.

Wavefunction embedding for molecular polaritons.

A. Rubio, Fabijan Pavošević, Á. Rubio, 2022, The Journal of chemical physics.

Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding

K. Pernal, P. Beran, L. Veis, 2022, The journal of physical chemistry letters.

Thermal reaction of [3,4]-benzo-8-substituted-3Z,5Z,7E-octatetraenes and quantum-chemical study of the (8π,6π)-electrocyclisation.

M. Eckert-Maksić, M. Vazdar, Fabijan Pavošević, 2011, Organic & biomolecular chemistry.

Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.

P. Naumov, M. Eckert-Maksić, Y. Topcu, 2011, The journal of physical chemistry. A.

Catalysis Controlled by Cavity Quantum Vacuum Fluctuations: The Case of endo/exo Diels-Alder Reaction

A. Rubio, R. L. Smith, Fabijan Pavošević, 2022 .

Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics.

Luning Zhao, J. Tully, Xiaosong Li, 2021, The journal of physical chemistry letters.

Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies.

Z. Tao, Saswata Roy, Fabijan Pavošević, 2021, Journal of chemical theory and computation.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework.

Fabijan Pavošević, Patrick E Schneider, S. Hammes‐Schiffer, 2019, The journal of physical chemistry letters.

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method.

Fabijan Pavošević, Tanner Culpitt, S. Hammes‐Schiffer, 2020, Chemical reviews.

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.

Fabijan Pavošević, Yang Yang, Tanner Culpitt, 2019, The journal of physical chemistry letters.

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework.

Fabijan Pavošević, Tanner Culpitt, S. Hammes‐Schiffer, 2018, Journal of chemical theory and computation.

Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state

N. Basarić, Fabijan Pavošević, I. Škorić, 2022, Journal of Photochemistry and Photobiology A: Chemistry.

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies.

Fabijan Pavošević, S. Hammes‐Schiffer, 2019, The Journal of chemical physics.

Toward extension of the gas-phase basicity scale by novel pyridine containing guanidines

M. Eckert-Maksić, M. Schlangen, R. Kretschmer, 2013 .

Explicitly Correlated Methods for Large Molecular Systems

Fabijan Pavošević, 2018 .

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride.

Fabijan Pavošević, S. Hammes‐Schiffer, 2019, The Journal of chemical physics.

Cavity-Modulated Proton Transfer Reactions.

Á. Rubio, Fabijan Pavošević, Johannes Flick, 2021, Journal of the American Chemical Society.

Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations.

Luning Zhao, Z. Tao, Xiaosong Li, 2020, The journal of physical chemistry letters.

Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost.

Fabijan Pavošević, Benjamin J G Rousseau, S. Hammes‐Schiffer, 2020, The journal of physical chemistry letters.

Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.

Fabijan Pavošević, Yang Yang, Tanner Culpitt, 2019, Journal of chemical theory and computation.

Enhancing the applicability of multicomponent time-dependent density functional theory.

Z. Tao, Fabijan Pavošević, Yang Yang, 2019, The Journal of chemical physics.

Explicitly correlated formalism for second-order single-particle Green's function

Edward F. Valeev, Chong Peng, Fabijan Pavošević, 2017, 1708.06474.

Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation.

Fabijan Pavošević, S. Hammes‐Schiffer, 2021, Journal of chemical theory and computation.

Polaritonic Unitary Coupled Cluster for Quantum Computations.

Fabijan Pavošević, Johannes Flick, 2021, The journal of physical chemistry letters.

Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers

I. Tavernelli, Fabijan Pavošević, A. Rubio, 2023, The journal of physical chemistry letters.

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.

Frank Neese, Edward F. Valeev, Christoph Riplinger, 2017, The Journal of chemical physics.

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2016, The Journal of chemical physics.

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.

Justus A. Calvin, Edward F. Valeev, Edward F Valeev, 2016, The journal of physical chemistry. A.

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure.

Ashutosh Kumar, Jinmei Zhang, Chong Peng, 2020, The Journal of chemical physics.

Cavity Click Chemistry: Cavity-Catalyzed Azide-Alkyne Cycloaddition.

Á. Rubio, Robert L. Smith, Fabijan Pavošević, 2023, The journal of physical chemistry. A.

Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations

Fabijan Pavošević, Á. Rubio, Robert L Smith, 2023, Nature communications.

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple.

Frank Neese, Edward F. Valeev, Edward F Valeev, 2014, The Journal of chemical physics.

Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation.

Luning Zhao, Z. Tao, Xiaosong Li, 2020, The journal of physical chemistry letters.

Thermal reaction of [3,4]-benzo-8-substituted-3Z,5Z,7E-octatetraenes and quantum-chemical study of the (8π,6π)-electrocyclisation.

M. Eckert-Maksić, Fabijan Pavošević, I. Škorić, 2011, Organic & biomolecular chemistry.

Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers.

I. Tavernelli, Fabijan Pavošević, A. Rubio, 2023, The journal of physical chemistry letters.

Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field.

Fabijan Pavošević, E. Tellgren, Tanner Culpitt, 2023, The Journal of chemical physics.

Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons.

Z. Tao, Fabijan Pavošević, S. Hammes‐Schiffer, 2021, The journal of physical chemistry letters.

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.

Fabijan Pavošević, Yang Yang, Tanner Culpitt, 2019, The journal of physical chemistry letters.

Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.

P. Naumov, M. Eckert-Maksić, H. Hara, 2011, Journal of Physical Chemistry A.

Toward Accurate Calculation of Excitation Energies on Quantum Computers with ΔADAPT-VQE: A Case Study of BODIPY Derivatives.

Fabijan Pavošević, Elsi-Mari Borrelli, Anton Nykänen, 2024, The journal of physical chemistry letters.