Search Results

Electronic state of small and large cavities for methane hydrate

by Ida, T., Mizuno, M., Endo, K.
Published in Journal of Computational Chemistry (2002)

Implementation of nuclear gradients of range‐separated hybrid density functionals and benchmarking on rotational constants for organic molecules

by Risthaus, Tobias, Steinmetz, Marc, Grimme, Stefan
Published in Journal of Computational Chemistry (2014)

Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model

by Garcia-Ratés, M., Neese, F.
Published in Journal of Computational Chemistry (2019)

QUILD: QUantum-regions interconnected by local descriptions

by Swart, M., Bickelhaupt, F.M.
Published in Journal of Computational Chemistry (2008)

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

by Krupička, M., Sivalingam, K., Huntington, L., Auer, A., Neese, F.
Published in Journal of Computational Chemistry (2017)

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

by Krupicka, M., Sivalingam, K., Huntington, L., Auer, A., Neese, F.
Published in Journal of Computational Chemistry (2017)

The SHARK integral generation and digestion system

by Neese, F.
Published in Journal of Computational Chemistry (2023)

QUILD: QUantum‐regions interconnected by local descriptions

by Swart, Marcel, Bickelhaupt, F. Matthias
Published in Journal of Computational Chemistry (2007)

Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model

by Garcia‐Ratés, Miquel, Neese, Frank
Published in Journal of Computational Chemistry (2019)

Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory

by Garcia-Ratés, M., Becker, U., Neese, F.
Published in Journal of Computational Chemistry (2021)

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

by Alegre-Requena, Juan V., Sowndarya, Shree, Alturaifi, Turki, Pérez-Soto, Raúl, Paton, Robert
Published 2022

Reinforcement learning for in silico determination of adsorbate—substrate structures

by Lourenço, Maicon Pierre, Hostaš, Jiří, Bellinger, Colin, Tchagang, Alain, Salahub, Dennis R.
Published in Journal of Computational Chemistry (2024)

Implicit solvation in domain based pair natural orbital coupled cluster ( DLPNO‐CCSD) theory

by Garcia‐Ratés, Miquel, Becker, Ute, Neese, Frank
Published in Journal of Computational Chemistry (2021)

The SHARK integral generation and digestion system

by Neese, Frank
Published in Journal of Computational Chemistry (2022)

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

by Cárdenas, Gustavo, Lucia‐Tamudo, Jesús, Mateo‐delaFuente, Henar, Palmisano, Vito F., Anguita‐Ortiz, Nuria, Ruano, Lorena, Pérez‐Barcia, Álvaro, Díaz‐Tendero, Sergio, Mandado, Marcos, Nogueira, Juan J.
Published in Journal of Computational Chemistry (2022)

Development of Efficient and Accurate Approximations to Single Reference Correlation Methods using Pair Natural Orbitals

by Hansen, Andreas
Published 2012

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

by Cárdenas, Gustavo, Lucia‐Tamudo, Jesús, Mateo‐delaFuente, Henar, Palmisano, Vito F., Anguita‐Ortiz, Nuria, Ruano, Lorena, Pérez‐Barcia, Álvaro, Díaz‐Tendero, Sergio, Mandado, Marcos, Nogueira, Juan J.
Published in Journal of Computational Chemistry (2022)

AQME: Automated quantum mechanical environments for researchers and educators

by Alegre-Requena, Juan V., S. V., Shree Sowndarya, Pérez-Soto, Raúl, Alturaifi, Turki M., Paton, Robert S.
Published in WIREs Computational Molecular Science (2023)

Is the Spin-Orbit Coupling Important in the Prediction of the (51)V Hyperfine Coupling Constants of V(IV)O(2+) Species? ORCA Versus Gaussian Performance and Biological Applications

by MICERA, Giovanni, GARRIBBA, Eugenio
Published in Journal of Computational Chemistry (2011)

Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications

by Micera, Giovanni, Garribba, Eugenio
Published in Journal of Computational Chemistry (2011)